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[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

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 12d574c6-6f63-4f4e-86c6-fb6b765d1d50
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4C(C(C5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)OC(=O)CC(C)C)OC(=O)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4[C@@H]([C@H]([C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)C)OC(=O)CC(C)C)OC(=O)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]8[C@@H]([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)O)OC)OC
InChI InChI=1S/C62H100O26/c1-27(2)21-41(66)84-56-54(81-33(8)65)55-59(9)18-16-35(22-34(59)15-19-61(55,71)62(72)20-17-36(28(3)64)60(56,62)10)82-42-23-37(73-11)49(29(4)77-42)85-43-24-38(74-12)50(30(5)78-43)86-44-25-39(75-13)51(31(6)79-44)87-58-48(70)53(76-14)52(32(7)80-58)88-57-47(69)46(68)45(67)40(26-63)83-57/h15,27,29-32,35-40,42-58,63,67-72H,16-26H2,1-14H3/t29-,30-,31-,32-,35+,36-,37+,38+,39-,40-,42+,43+,44+,45-,46+,47-,48-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60+,61+,62-/m1/s1
InChI Key WMPXJFANSKCLAW-IWGYVZNKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C62H100O26
Molecular Weight 1261.40 g/mol
Exact Mass 1260.65028329 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 26
H-Bond Donor 7
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-methylbutanoate

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 - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8457 84.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8315 83.15%
OATP1B3 inhibitior + 0.8494 84.94%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9708 97.08%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.7561 75.61%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
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 + 0.6912 69.12%
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 - 0.8984 89.84%
Skin irritation + 0.4895 48.95%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7458 74.58%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8407 84.07%
Acute Oral Toxicity (c) III 0.5565 55.65%
Estrogen receptor binding + 0.7643 76.43%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding + 0.6687 66.87%
Glucocorticoid receptor binding + 0.8088 80.88%
Aromatase binding + 0.6971 69.71%
PPAR gamma + 0.8291 82.91%
Honey bee toxicity - 0.6164 61.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5855 58.55%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.26% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.15% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.13% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.07% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.15% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.92% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.84% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.36% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.69% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.14% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.56% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 86.44% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.12% 94.00%
CHEMBL5028 O14672 ADAM10 85.00% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.73% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.55% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.50% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.66% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.50% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.11% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.10% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.92% 91.19%

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.
Hoya carnosa

Cross-Links

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PubChem 10534435
LOTUS LTS0272169
wikiData Q105308760