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[17-acetyl-3-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[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-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-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 25838a69-ba2c-44eb-8fac-893d233669d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-3-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[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-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H94O25/c1-30(66)37-19-22-63(74)61(37,6)44(84-45(67)16-15-34-13-11-10-12-14-34)27-43-60(5)20-18-36(23-35(60)17-21-62(43,63)73)81-46-24-38(75-7)54(31(2)78-46)85-47-25-39(76-8)55(32(3)79-47)86-48-26-40(77-9)56(33(4)80-48)87-59-53(72)51(70)57(42(29-65)83-59)88-58-52(71)50(69)49(68)41(28-64)82-58/h10-17,31-33,36-44,46-59,64-65,68-74H,18-29H2,1-9H3
InChI Key BHNSNEIANOWKJE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H94O25
Molecular Weight 1251.40 g/mol
Exact Mass 1250.60841848 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 1.23
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-3-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[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-8,14-dihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-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 + 0.7966 79.66%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7823 78.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior + 0.8888 88.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7271 72.71%
BSEP inhibitior + 0.9802 98.02%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.7403 74.03%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8914 89.14%
CYP3A4 inhibition - 0.7961 79.61%
CYP2C9 inhibition - 0.9111 91.11%
CYP2C19 inhibition - 0.9070 90.70%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.8873 88.73%
CYP2C8 inhibition + 0.8041 80.41%
CYP inhibitory promiscuity - 0.9576 95.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5808 58.08%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.5733 57.33%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.7440 74.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7935 79.35%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.7848 78.48%
skin sensitisation - 0.9191 91.91%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9400 94.00%
Acute Oral Toxicity (c) I 0.5287 52.87%
Estrogen receptor binding + 0.7630 76.30%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.6867 68.67%
Glucocorticoid receptor binding + 0.8002 80.02%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.8356 83.56%
Honey bee toxicity - 0.6262 62.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9596 95.96%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.65% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.33% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.28% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL5028 O14672 ADAM10 91.72% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.75% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.40% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.90% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.75% 94.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.67% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.35% 85.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.86% 94.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.11% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.35% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%

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.
Asclepias tuberosa

Cross-Links

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PubChem 162887286
LOTUS LTS0078385
wikiData Q104936122