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[(2S,3R,5S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

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 2974d414-c45e-4526-98f6-8df883272fef
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [(2S,3R,5S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O7/c1-16(2)17(3)12-26(34)29(7,35)25-9-11-30(36)20-13-22(32)21-14-23(33)24(37-18(4)31)15-27(21,5)19(20)8-10-28(25,30)6/h13,16,19,21,23-26,33-36H,3,8-12,14-15H2,1-2,4-7H3/t19-,21+,23+,24-,25-,26+,27+,28+,29+,30+/m0/s1
InChI Key JAMKKMXIEALOLX-NXYSTGDNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O7
Molecular Weight 518.70 g/mol
Exact Mass 518.32435380 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,5S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9836 98.36%
Caco-2 - 0.6405 64.05%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8691 86.91%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8833 88.33%
OATP1B3 inhibitior - 0.4129 41.29%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.8431 84.31%
P-glycoprotein inhibitior - 0.4887 48.87%
P-glycoprotein substrate + 0.5730 57.30%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.6933 69.33%
CYP2C9 inhibition - 0.8039 80.39%
CYP2C19 inhibition - 0.8245 82.45%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.8875 88.75%
CYP2C8 inhibition + 0.5261 52.61%
CYP inhibitory promiscuity - 0.9158 91.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7294 72.94%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9316 93.16%
Skin irritation + 0.6447 64.47%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3819 38.19%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5476 54.76%
skin sensitisation - 0.7799 77.99%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.4688 46.88%
Estrogen receptor binding + 0.7126 71.26%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding + 0.5508 55.08%
Glucocorticoid receptor binding + 0.7115 71.15%
Aromatase binding + 0.7065 70.65%
PPAR gamma + 0.5385 53.85%
Honey bee toxicity - 0.7429 74.29%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.77% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.47% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.77% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.21% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.56% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.95% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 89.20% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.74% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.57% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.73% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.14% 93.04%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.10% 94.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.66% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.54% 96.47%
CHEMBL5028 O14672 ADAM10 84.24% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.15% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.89% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.71% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.37% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.32% 95.89%
CHEMBL1871 P10275 Androgen Receptor 81.06% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.67% 94.78%

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.
Salix cheilophila

Cross-Links

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PubChem 162895620
LOTUS LTS0178201
wikiData Q105123850