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17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

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 a6d466f3-6e36-47d6-88aa-d30703505063
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h15,17,20-22,24,30H,6-14,16H2,1-5H3
InChI Key NQUDYEUBQSNKOA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O3
Molecular Weight 414.60 g/mol
Exact Mass 414.31339520 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.89
H-Bond Acceptor 3
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-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

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 + 0.6033 60.33%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8400 84.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8771 87.71%
P-glycoprotein inhibitior + 0.7090 70.90%
P-glycoprotein substrate + 0.5057 50.57%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.8336 83.36%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.7612 76.12%
CYP2D6 inhibition - 0.9667 96.67%
CYP1A2 inhibition - 0.9534 95.34%
CYP2C8 inhibition - 0.7565 75.65%
CYP inhibitory promiscuity - 0.8359 83.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5448 54.48%
Eye corrosion - 0.9941 99.41%
Eye irritation - 0.9598 95.98%
Skin irritation + 0.6528 65.28%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7948 79.48%
Human Ether-a-go-go-Related Gene inhibition + 0.6537 65.37%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.6783 67.83%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9586 95.86%
Acute Oral Toxicity (c) I 0.4658 46.58%
Estrogen receptor binding + 0.8864 88.64%
Androgen receptor binding + 0.8154 81.54%
Thyroid receptor binding + 0.6562 65.62%
Glucocorticoid receptor binding + 0.8949 89.49%
Aromatase binding + 0.6902 69.02%
PPAR gamma + 0.6241 62.41%
Honey bee toxicity - 0.8334 83.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9944 99.44%

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 98.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.76% 100.00%
CHEMBL1871 P10275 Androgen Receptor 94.80% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL4581 P52732 Kinesin-like protein 1 90.50% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 89.55% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.66% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.65% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 87.90% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 87.60% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.46% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.16% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.79% 93.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.77% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.07% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 83.66% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.77% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.81% 97.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.41% 93.40%
CHEMBL299 P17252 Protein kinase C alpha 80.41% 98.03%

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 73819826
LOTUS LTS0064562
wikiData Q105184081