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(11E,17E)-15-[(E)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

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 9a2a004a-2664-478d-9cfd-5806976fade3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (11E,17E)-15-[(E)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one
SMILES (Canonical) CCCC(C(C)C(C(CC)C=CC(C(C)C1CC=C(C(C(C(CC(C(C(CC2CC(C(C(O2)(CC(C(CCC(CC(CC=C(C(=O)O1)CC)O)O)C)OC3C(C(C(C(O3)C)O)OC4CC(C(C(O4)C)O)N)OC5C(C(C(C(O5)C)O)O)O)O)O)O)O)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)O)OC7CC(C(C(O7)C)O)(C)N
SMILES (Isomeric) CCCC(C(C)C(C(CC)/C=C/C(C(C)C1C/C=C(/C(C(C(CC(C(C(CC2CC(C(C(O2)(CC(C(CCC(CC(C/C=C(/C(=O)O1)\CC)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)\C)O)O)O[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)N
InChI InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35?,37?,38?,39?,40?,41-,42-,43-,44+,45?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59-,60+,61+,62?,63?,64-,65-,66-,67-,68+,69+,70-,71+,72+,73-,74-,75?,77+,78-,79+,80+,81?/m1/s1
InChI Key VJKZKLDZOAFAEE-QIESNYARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C81H144N2O33
Molecular Weight 1674.00 g/mol
Exact Mass 1672.9651350 g/mol
Topological Polar Surface Area (TPSA) 585.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.70
H-Bond Acceptor 35
H-Bond Donor 22
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (11E,17E)-15-[(E)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7123 71.23%
Caco-2 - 0.8598 85.98%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4329 43.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8276 82.76%
BSEP inhibitior + 0.9552 95.52%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.8420 84.20%
CYP3A4 substrate + 0.7568 75.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.9592 95.92%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.8798 87.98%
CYP2D6 inhibition - 0.9113 91.13%
CYP1A2 inhibition - 0.8916 89.16%
CYP2C8 inhibition + 0.8406 84.06%
CYP inhibitory promiscuity - 0.9066 90.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5695 56.95%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.6972 69.72%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5232 52.32%
skin sensitisation - 0.8362 83.62%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9090 90.90%
Acute Oral Toxicity (c) III 0.6773 67.73%
Estrogen receptor binding + 0.7509 75.09%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding + 0.6819 68.19%
Glucocorticoid receptor binding + 0.8166 81.66%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.8416 84.16%
Honey bee toxicity - 0.5860 58.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8277 82.77%

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 98.84% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.45% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.69% 96.77%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.24% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.94% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.63% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.95% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.93% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.40% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.69% 89.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.60% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.47% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.57% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.26% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.22% 95.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.01% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.49% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 85.90% 94.73%
CHEMBL2996 Q05655 Protein kinase C delta 85.60% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 84.95% 95.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.60% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.38% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.93% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.47% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.42% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%

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 10080281
LOTUS LTS0276068
wikiData Q77484615