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[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 30cb8251-a3c6-4f1f-b223-78b91e48fea3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCC(=C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI InChI=1S/C31H50O2/c1-20(9-10-21(2)29(4,5)6)26-13-14-27-25-12-11-23-19-24(33-22(3)32)15-17-30(23,7)28(25)16-18-31(26,27)8/h11,20,24-28H,2,9-10,12-19H2,1,3-8H3/t20-,24+,25+,26-,27+,28+,30+,31-/m1/s1
InChI Key PRWVIAMVCYYGRF-OZCBFACLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O2
Molecular Weight 454.70 g/mol
Exact Mass 454.381080833 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.70
Atomic LogP (AlogP) 8.52
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 + 1.0000 100.00%
Caco-2 - 0.5859 58.59%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.9243 92.43%
OATP1B3 inhibitior - 0.7402 74.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.7183 71.83%
P-glycoprotein substrate - 0.5261 52.61%
CYP3A4 substrate + 0.7634 76.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7990 79.90%
CYP2C9 inhibition - 0.8694 86.94%
CYP2C19 inhibition + 0.6893 68.93%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8837 88.37%
CYP2C8 inhibition + 0.5486 54.86%
CYP inhibitory promiscuity - 0.6850 68.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5137 51.37%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9306 93.06%
Skin irritation + 0.5123 51.23%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3914 39.14%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation + 0.5714 57.14%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6436 64.36%
Acute Oral Toxicity (c) III 0.8493 84.93%
Estrogen receptor binding + 0.8449 84.49%
Androgen receptor binding + 0.6856 68.56%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.7747 77.47%
Aromatase binding + 0.5929 59.29%
PPAR gamma + 0.6524 65.24%
Honey bee toxicity - 0.7021 70.21%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5252 52.52%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.18% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.20% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.58% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.16% 93.56%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.28% 94.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.78% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.01% 96.90%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.84% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.54% 98.05%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.47% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.41% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.09% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.53% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.37% 99.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.76% 93.04%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.48% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.15% 95.71%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.16% 94.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.44% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.23% 97.09%

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.
Cajanus cajan
Dioscorea polystachya
Wrightia tinctoria

Cross-Links

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PubChem 13991212
LOTUS LTS0024570
wikiData Q105213961