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11-(hydroxymethyl)-17-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-4,4,13,14-tetramethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5,6,7,8,11,12,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-one

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 004014a2-49e3-4c96-957b-171f390cd5ba
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 11-(hydroxymethyl)-17-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-4,4,13,14-tetramethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5,6,7,8,11,12,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O9/c1-18(12-20(37)14-32(2,3)42)28-24(38)15-34(6)23-10-9-22-21(27(23)19(16-36)13-35(28,34)7)8-11-26(33(22,4)5)44-31-30(41)29(40)25(39)17-43-31/h18-19,22-23,25-26,28-31,36,39-42H,8-17H2,1-7H3
InChI Key SOJXOLPPPQOURQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-(hydroxymethyl)-17-(6-hydroxy-6-methyl-4-oxoheptan-2-yl)-4,4,13,14-tetramethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,5,6,7,8,11,12,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8372 83.72%
Caco-2 - 0.8349 83.49%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8661 86.61%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior - 0.2169 21.69%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior - 0.7644 76.44%
P-glycoprotein inhibitior + 0.6993 69.93%
P-glycoprotein substrate + 0.5581 55.81%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.8566 85.66%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.9053 90.53%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8692 86.92%
CYP2C8 inhibition + 0.5561 55.61%
CYP inhibitory promiscuity - 0.9479 94.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6713 67.13%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.5261 52.61%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis + 0.5330 53.30%
Human Ether-a-go-go-Related Gene inhibition + 0.6991 69.91%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.9129 91.29%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6084 60.84%
Acute Oral Toxicity (c) III 0.7210 72.10%
Estrogen receptor binding + 0.7131 71.31%
Androgen receptor binding + 0.7108 71.08%
Thyroid receptor binding - 0.5756 57.56%
Glucocorticoid receptor binding + 0.6608 66.08%
Aromatase binding + 0.6857 68.57%
PPAR gamma + 0.6004 60.04%
Honey bee toxicity - 0.7254 72.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9686 96.86%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.38% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 94.01% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.71% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.86% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.82% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.59% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.19% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.12% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.01% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.00% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.68% 97.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.28% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.28% 91.07%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.26% 94.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.07% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.77% 96.47%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.38% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.04% 94.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.64% 90.24%
CHEMBL5255 O00206 Toll-like receptor 4 81.36% 92.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.09% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.80% 100.00%

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.
Actaea podocarpa

Cross-Links

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PubChem 73242137
LOTUS LTS0219800
wikiData Q105256980