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[10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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 d61a5c5b-441b-4069-abd7-9a3767a533e6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
SMILES (Isomeric) CC(C)CC=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9-10,19-20,23-27H,8,11-18H2,1-6H3
InChI Key CJUZRVVXJPNXNH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O2
Molecular Weight 426.70 g/mol
Exact Mass 426.349780706 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.74
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 [10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-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 - 0.5165 51.65%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9378 93.78%
P-glycoprotein inhibitior + 0.7897 78.97%
P-glycoprotein substrate - 0.6171 61.71%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8683 86.83%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition + 0.5161 51.61%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9481 94.81%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.8344 83.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7777 77.77%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7712 77.12%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8830 88.30%
Androgen receptor binding + 0.6399 63.99%
Thyroid receptor binding - 0.5692 56.92%
Glucocorticoid receptor binding + 0.7301 73.01%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6328 63.28%
Honey bee toxicity - 0.7418 74.18%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9970 99.70%

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 98.88% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.00% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.69% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.54% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.06% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.82% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.48% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.07% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.07% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.43% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.42% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.16% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.60% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.27% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.52% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.42% 96.38%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.16% 98.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.00% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.72% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.56% 92.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.06% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 523621
LOTUS LTS0011539
wikiData Q104961733