17-(5-Ethyl-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Details

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Internal ID b3e5c521-839a-4abd-9cac-c66e66a63f46
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name 17-(5-ethyl-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CCC(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)C(C)C
SMILES (Isomeric) CCC(CCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C)C(C)C
InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h16,18-20,23-27,31H,7-15,17H2,1-6H3
InChI Key DESNVFJPSFPUNJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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 - 0.5152 51.52%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5908 59.08%
OATP2B1 inhibitior - 0.5941 59.41%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9904 99.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.8744 87.44%
P-glycoprotein inhibitior + 0.6700 67.00%
P-glycoprotein substrate + 0.5769 57.69%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.8311 83.11%
CYP2C9 inhibition - 0.9162 91.62%
CYP2C19 inhibition - 0.7765 77.65%
CYP2D6 inhibition - 0.9247 92.47%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition - 0.7793 77.93%
CYP inhibitory promiscuity - 0.5676 56.76%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5763 57.63%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9648 96.48%
Skin irritation + 0.6669 66.69%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis - 0.8060 80.60%
Human Ether-a-go-go-Related Gene inhibition - 0.5074 50.74%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5287 52.87%
skin sensitisation + 0.5078 50.78%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9274 92.74%
Acute Oral Toxicity (c) III 0.8149 81.49%
Estrogen receptor binding + 0.7654 76.54%
Androgen receptor binding + 0.8413 84.13%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.7999 79.99%
Aromatase binding + 0.6169 61.69%
PPAR gamma + 0.5709 57.09%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.11% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.36% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.34% 91.11%
CHEMBL1871 P10275 Androgen Receptor 91.96% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 91.16% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.40% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.25% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.73% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.41% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.00% 85.30%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.61% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.32% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 81.27% 98.59%

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.
Hypericum geminiflorum

Cross-Links

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PubChem 76066211
LOTUS LTS0112122
wikiData Q104977491