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(E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 33dcbc7b-94df-4e1c-a541-3d3f57a80043
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid
SMILES (Canonical) CCC(C)CCC(C1=C(C=CC(=C1)C)C=CCC(=O)O)ONC2(CC(OC(C2OC)C)OC3CC(OC(C3OC(=O)C4=C(C(=C(C(=C4OC)Cl)O)Cl)C)C)OC5C(OC6(CC5O)OC7C(OC(C(C7(O6)C)O)OC8C(C(OC(C8OC)C)OC9C(OC(C(C9O)OC)OC1C(C2C(CO1)OC1(O2)C2C(C(CO1)OC(=O)C1=C(C=C(C=C1C)O)O)OCO2)O)COC)O)C)C)C
SMILES (Isomeric) CCC(C)CCC(C1=C(C=CC(=C1)C)/C=C/CC(=O)O)ON[C@]2(C[C@@H](O[C@H]([C@@H]2OC)C)O[C@@H]3C[C@@H](O[C@@H]([C@H]3OC(=O)C4=C(C(=C(C(=C4OC)Cl)O)Cl)C)C)O[C@@H]5[C@H](O[C@]6(C[C@H]5O)O[C@@H]7[C@H](O[C@H]([C@H]([C@]7(O6)C)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@@H]8OC)C)O[C@@H]9[C@H](O[C@H]([C@H]([C@H]9O)OC)O[C@H]1[C@@H]([C@H]2[C@H](CO1)O[C@@]1(O2)[C@H]2[C@H]([C@@H](CO1)OC(=O)C1=C(C=C(C=C1C)O)O)OCO2)O)COC)O)C)C)C
InChI InChI=1S/C88H123Cl2NO39/c1-18-36(2)23-25-50(47-26-37(3)22-24-45(47)20-19-21-55(95)96)129-91-85(11)31-57(114-43(9)76(85)108-17)117-51-29-56(113-40(6)67(51)121-80(103)59-39(5)60(89)62(97)61(90)72(59)106-15)120-66-42(8)125-87(30-49(66)94)128-77-44(10)116-84(75(101)86(77,12)130-87)123-73-65(100)82(115-41(7)68(73)105-14)122-69-52(32-104-13)119-83(74(107-16)63(69)98)124-81-64(99)70-54(33-109-81)126-88(127-70)78-71(110-35-111-78)53(34-112-88)118-79(102)58-38(4)27-46(92)28-48(58)93/h19-20,22,24,26-28,36,40-44,49-54,56-57,63-71,73-78,81-84,91-94,97-101H,18,21,23,25,29-35H2,1-17H3,(H,95,96)/b20-19+/t36?,40-,41-,42-,43+,44-,49-,50?,51-,52-,53-,54+,56+,57+,63+,64-,65-,66-,67-,68+,69-,70-,71+,73-,74+,75-,76+,77-,78-,81+,82+,83+,84+,85+,86-,87-,88-/m1/s1
InChI Key PDHAFGZSGWUAHJ-BXAGPYBQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C88H123Cl2NO39
Molecular Weight 1889.80 g/mol
Exact Mass 1887.7049285 g/mol
Topological Polar Surface Area (TPSA) 495.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.87
H-Bond Acceptor 39
H-Bond Donor 10
Rotatable Bonds 31

Synonyms

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RefChem:181756
SCH49088
CHEBI:197721

2D Structure

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2D Structure of (E)-4-[2-[1-[[(2S,3R,4S,6S)-6-[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-3-(3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoyl)oxy-2-methyloxan-4-yl]oxy-3-methoxy-2,4-dimethyloxan-4-yl]amino]oxy-4-methylhexyl]-4-methylphenyl]but-3-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9581 95.81%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4344 43.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7952 79.52%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8560 85.60%
CYP3A4 substrate + 0.7666 76.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition + 0.7998 79.98%
CYP2C9 inhibition - 0.6778 67.78%
CYP2C19 inhibition - 0.6158 61.58%
CYP2D6 inhibition - 0.8296 82.96%
CYP1A2 inhibition - 0.7194 71.94%
CYP2C8 inhibition + 0.8792 87.92%
CYP inhibitory promiscuity + 0.5428 54.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4736 47.36%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7510 75.10%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7591 75.91%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8301 83.01%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9611 96.11%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding - 0.4833 48.33%
Androgen receptor binding + 0.7738 77.38%
Thyroid receptor binding + 0.7610 76.10%
Glucocorticoid receptor binding + 0.8302 83.02%
Aromatase binding + 0.7825 78.25%
PPAR gamma + 0.8065 80.65%
Honey bee toxicity - 0.5950 59.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5253 52.53%
Fish aquatic toxicity + 0.9931 99.31%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.98% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 98.99% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 98.16% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.04% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.66% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 95.76% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 95.60% 92.98%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.04% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.95% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.88% 97.21%
CHEMBL1951 P21397 Monoamine oxidase A 94.55% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.04% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.36% 99.15%
CHEMBL2039 P27338 Monoamine oxidase B 93.26% 92.51%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.95% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.72% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.07% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.00% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.04% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.71% 96.38%
CHEMBL4581 P52732 Kinesin-like protein 1 90.55% 93.18%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.55% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.87% 92.88%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.45% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.20% 95.56%
CHEMBL2535 P11166 Glucose transporter 87.61% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.11% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.91% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.83% 83.00%
CHEMBL3194 P02766 Transthyretin 85.62% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.16% 82.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.82% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.68% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.40% 91.07%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.28% 92.32%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.26% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.18% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.65% 85.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.63% 89.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.45% 94.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.20% 94.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.16% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.80% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.72% 97.36%
CHEMBL3761 Q9HCG7 Beta-glucosidase 80.14% 99.00%
CHEMBL4208 P20618 Proteasome component C5 80.13% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.06% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9989189
LOTUS LTS0086623
wikiData Q75053432