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methyl (4S,5Z,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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 00d95842-83d7-4ebd-a402-2760c532ba48
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name methyl (4S,5Z,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical) CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(CO)C3CC(C(C3COC(=O)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)C)OC(=O)CC6C(=COC(C6=CC)OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC
SMILES (Isomeric) C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@H](CO)[C@@H]3C[C@H]([C@@H]([C@H]3COC(=O)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)C)OC(=O)C[C@@H]\6C(=CO[C@H](/C6=C\C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC
InChI InChI=1S/C61H86O34/c1-8-26-30(34(53(78)81-5)21-86-56(26)93-59-50(75)47(72)44(69)38(16-63)90-59)12-41(66)84-19-25(15-62)29-11-37(89-43(68)14-32-28(10-3)58(88-23-36(32)55(80)83-7)95-61-52(77)49(74)46(71)40(18-65)92-61)24(4)33(29)20-85-42(67)13-31-27(9-2)57(87-22-35(31)54(79)82-6)94-60-51(76)48(73)45(70)39(17-64)91-60/h8-10,21-25,27,29-33,37-40,44-52,56-65,69-77H,2,11-20H2,1,3-7H3/b26-8-,28-10-/t24-,25+,27-,29+,30+,31+,32+,33-,37-,38-,39-,40-,44-,45-,46-,47+,48+,49+,50-,51-,52-,56+,57+,58+,59+,60+,61+/m1/s1
InChI Key YHODBEJWZKYJQD-NSOOVTHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H86O34
Molecular Weight 1363.30 g/mol
Exact Mass 1362.5000498 g/mol
Topological Polar Surface Area (TPSA) 504.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -4.73
H-Bond Acceptor 34
H-Bond Donor 13
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (4S,5Z,6S)-4-[2-[(2S)-2-[(1R,2S,3R,4R)-2-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-4-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-methylcyclopentyl]-3-hydroxypropoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7112 71.12%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7601 76.01%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9708 97.08%
P-glycoprotein inhibitior + 0.7451 74.51%
P-glycoprotein substrate + 0.7437 74.37%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8894 88.94%
CYP3A4 inhibition - 0.7846 78.46%
CYP2C9 inhibition - 0.8908 89.08%
CYP2C19 inhibition - 0.8480 84.80%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.8978 89.78%
CYP2C8 inhibition + 0.7522 75.22%
CYP inhibitory promiscuity - 0.9273 92.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7549 75.49%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7580 75.80%
Skin corrosion - 0.9520 95.20%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7765 77.65%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6977 69.77%
skin sensitisation - 0.8734 87.34%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5520 55.20%
Acute Oral Toxicity (c) III 0.5226 52.26%
Estrogen receptor binding + 0.7491 74.91%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding + 0.6404 64.04%
Glucocorticoid receptor binding + 0.7747 77.47%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7964 79.64%
Honey bee toxicity - 0.6439 64.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9445 94.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.91% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 90.49% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.03% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.49% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.16% 95.83%
CHEMBL2996 Q05655 Protein kinase C delta 88.97% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.47% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.89% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.25% 86.33%
CHEMBL5028 O14672 ADAM10 87.14% 97.50%
CHEMBL2581 P07339 Cathepsin D 86.69% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.63% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 84.91% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.54% 94.80%
CHEMBL1951 P21397 Monoamine oxidase A 83.25% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.03% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.96% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.47% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.04% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.14% 96.90%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Jasminum sambac

Cross-Links

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PubChem 101920646
LOTUS LTS0132038
wikiData Q105348530