17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

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Internal ID bdd616bf-2140-409a-8a4b-a86f54a68fa6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES (Canonical) CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
SMILES (Isomeric) CCC(=CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19-20,23-27,30H,7-8,11-18H2,1-6H3
InChI Key JNYKCGNCXSSXEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O
Molecular Weight 412.70 g/mol
Exact Mass 412.370516150 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-ethyl-6-methylhept-4-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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 + 0.5721 57.21%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.4691 46.91%
OATP2B1 inhibitior - 0.7280 72.80%
OATP1B1 inhibitior + 0.9185 91.85%
OATP1B3 inhibitior + 0.9820 98.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8191 81.91%
P-glycoprotein inhibitior - 0.4293 42.93%
P-glycoprotein substrate + 0.6978 69.78%
CYP3A4 substrate + 0.7088 70.88%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9291 92.91%
CYP2C8 inhibition + 0.5275 52.75%
CYP inhibitory promiscuity - 0.5244 52.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5888 58.88%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9525 95.25%
Skin irritation + 0.5270 52.70%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4695 46.95%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5310 53.10%
skin sensitisation + 0.6416 64.16%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9373 93.73%
Acute Oral Toxicity (c) I 0.4287 42.87%
Estrogen receptor binding + 0.8822 88.22%
Androgen receptor binding + 0.7472 74.72%
Thyroid receptor binding + 0.6392 63.92%
Glucocorticoid receptor binding + 0.7657 76.57%
Aromatase binding - 0.5616 56.16%
PPAR gamma + 0.5535 55.35%
Honey bee toxicity - 0.7897 78.97%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9917 99.17%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.64% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.73% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.26% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.16% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.77% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.67% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.65% 94.45%
CHEMBL1871 P10275 Androgen Receptor 88.70% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.79% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.90% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.39% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.30% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.83% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.64% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.73% 100.00%
CHEMBL4072 P07858 Cathepsin B 81.32% 93.67%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.11% 85.30%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.04% 83.10%

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.
Centaurea ptosimopappoides
Helianthus annuus
Paliurus hemsleyanus

Cross-Links

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PubChem 72728604
LOTUS LTS0215468
wikiData Q105132178