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[17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-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 b9745569-9e65-4460-861c-cc6b8a366145
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-phenylprop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H84O20/c1-29(59)36-19-22-57(65)55(36,6)42(74-43(60)16-15-33-13-11-10-12-14-33)27-41-54(5)20-18-35(23-34(54)17-21-56(41,57)64)72-44-24-37(66-7)50(30(2)69-44)75-45-25-38(67-8)51(31(3)70-45)76-46-26-39(68-9)52(32(4)71-46)77-53-49(63)48(62)47(61)40(28-58)73-53/h10-17,30-32,35-42,44-53,58,61-65H,18-28H2,1-9H3
InChI Key PRBGNEILGRVDCR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H84O20
Molecular Weight 1089.30 g/mol
Exact Mass 1088.55559506 g/mol
Topological Polar Surface Area (TPSA) 266.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-acetyl-8,14-dihydroxy-3-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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-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 + 0.8556 85.56%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7877 78.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.8970 89.70%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7303 73.03%
BSEP inhibitior + 0.9892 98.92%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.7278 72.78%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8914 89.14%
CYP3A4 inhibition - 0.7046 70.46%
CYP2C9 inhibition - 0.8976 89.76%
CYP2C19 inhibition - 0.9183 91.83%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.8724 87.24%
CYP2C8 inhibition + 0.7934 79.34%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5906 59.06%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.5166 51.66%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.7340 73.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7996 79.96%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7723 77.23%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9005 90.05%
Acute Oral Toxicity (c) I 0.5623 56.23%
Estrogen receptor binding + 0.8038 80.38%
Androgen receptor binding + 0.7597 75.97%
Thyroid receptor binding + 0.6590 65.90%
Glucocorticoid receptor binding + 0.8052 80.52%
Aromatase binding + 0.6482 64.82%
PPAR gamma + 0.8460 84.60%
Honey bee toxicity - 0.6404 64.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9677 96.77%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 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 94.01% 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 89.84% 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 86.27% 95.93%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.55% 94.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.70% 85.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.00% 97.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.72% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.61% 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 syriaca

Cross-Links

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PubChem 74429690
LOTUS LTS0187285
wikiData Q105213597