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[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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 8ae6361c-91b6-4c99-aae6-98f6cec53108
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(=C)C(C)(C)C)C)C)OC(=O)C
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)(C)C)C)C)OC(=O)C
InChI InChI=1S/C32H52O2/c1-20(10-11-21(2)30(5,6)7)25-14-15-27-24-12-13-26-22(3)29(34-23(4)33)17-19-32(26,9)28(24)16-18-31(25,27)8/h12,20,22,25-29H,2,10-11,13-19H2,1,3-9H3/t20-,22+,25-,26+,27+,28+,29+,31-,32+/m1/s1
InChI Key ZISNJVSNMDLLAY-CGQLKCSASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.90
Atomic LogP (AlogP) 8.76
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,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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 - 0.5270 52.70%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6317 63.17%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior - 0.7402 74.02%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9598 95.98%
P-glycoprotein inhibitior + 0.7325 73.25%
P-glycoprotein substrate - 0.5643 56.43%
CYP3A4 substrate + 0.7080 70.80%
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 - 0.6599 65.99%
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 - 0.9262 92.62%
Skin irritation + 0.5123 51.23%
Skin corrosion - 0.9792 97.92%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4234 42.34%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6086 60.86%
skin sensitisation + 0.5714 57.14%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) III 0.8493 84.93%
Estrogen receptor binding + 0.7694 76.94%
Androgen receptor binding - 0.5660 56.60%
Thyroid receptor binding + 0.6344 63.44%
Glucocorticoid receptor binding + 0.7876 78.76%
Aromatase binding + 0.5937 59.37%
PPAR gamma + 0.6416 64.16%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5752 57.52%
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 99.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.32% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.60% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.14% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.96% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.35% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.07% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 85.48% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.43% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.57% 94.97%
CHEMBL5028 O14672 ADAM10 82.37% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.50% 99.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.49% 99.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.15% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.80% 91.07%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.54% 94.23%

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.
Phaseolus vulgaris

Cross-Links

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PubChem 14282735
LOTUS LTS0182600
wikiData Q105377445