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[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

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 2ff6895a-92c3-4987-8611-c5a4b239f56d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC)OC
InChI InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32-,33-,34+,37+,38+,39+,40-,41-,42-,43-,44-,46+,47+,48+,49-,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60-,61+,62-/m1/s1
InChI Key SVKCWFDZGPCWRM-GGKVKGNJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C62H100O24
Molecular Weight 1229.40 g/mol
Exact Mass 1228.66045405 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 24
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2R,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8575 85.75%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8457 84.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.8494 84.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9798 97.98%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.7305 73.05%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8091 80.91%
CYP2C9 inhibition - 0.8262 82.62%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9084 90.84%
CYP2C8 inhibition + 0.6961 69.61%
CYP inhibitory promiscuity - 0.9519 95.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5802 58.02%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8983 89.83%
Skin irritation + 0.4895 48.95%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.7424 74.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7607 76.07%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9184 91.84%
Acute Oral Toxicity (c) III 0.5565 55.65%
Estrogen receptor binding + 0.7469 74.69%
Androgen receptor binding + 0.7685 76.85%
Thyroid receptor binding + 0.6843 68.43%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.7196 71.96%
PPAR gamma + 0.8246 82.46%
Honey bee toxicity - 0.5595 55.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9454 94.54%

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 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.71% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.29% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.87% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.47% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.99% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.36% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.65% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.39% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.96% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.33% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.27% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.61% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.88% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.24% 95.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.03% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.96% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 81.76% 92.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.75% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.69% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.17% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.12% 95.50%

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.
Orthosia guilleminiana

Cross-Links

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PubChem 162964348
LOTUS LTS0180490
wikiData Q105262122