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16-Hydroxy-13-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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 a8d97ed7-afe2-4924-8e5a-c0218999e557
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 16-hydroxy-13-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)CC=CC(C)(C1C(CC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)CO)O)O
SMILES (Isomeric) CC(C)CC=CC(C)(C1C(CC2C1(CCC3C2CCC4C3(C=CC(=O)C4)C)CO)O)O
InChI InChI=1S/C27H42O4/c1-17(2)6-5-11-26(4,31)24-23(30)15-22-20-8-7-18-14-19(29)9-12-25(18,3)21(20)10-13-27(22,24)16-28/h5,9,11-12,17-18,20-24,28,30-31H,6-8,10,13-16H2,1-4H3
InChI Key OCRDPCHFPJSJIE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O4
Molecular Weight 430.60 g/mol
Exact Mass 430.30830982 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Hydroxy-13-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-3-en-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-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 + 0.9884 98.84%
Caco-2 - 0.6639 66.39%
Blood Brain Barrier + 0.5635 56.35%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9054 90.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6585 65.85%
BSEP inhibitior + 0.9239 92.39%
P-glycoprotein inhibitior - 0.5680 56.80%
P-glycoprotein substrate + 0.5723 57.23%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.7981 79.81%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9571 95.71%
CYP1A2 inhibition - 0.8449 84.49%
CYP2C8 inhibition - 0.5902 59.02%
CYP inhibitory promiscuity - 0.8649 86.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7252 72.52%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9752 97.52%
Skin irritation - 0.5239 52.39%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.7902 79.02%
Human Ether-a-go-go-Related Gene inhibition - 0.4461 44.61%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5360 53.60%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8125 81.25%
Acute Oral Toxicity (c) III 0.5690 56.90%
Estrogen receptor binding + 0.8843 88.43%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.8016 80.16%
Aromatase binding + 0.6707 67.07%
PPAR gamma + 0.5559 55.59%
Honey bee toxicity - 0.7013 70.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9738 97.38%

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 98.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.77% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.93% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 92.62% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.85% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.52% 97.29%
CHEMBL1902 P62942 FK506-binding protein 1A 87.49% 97.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.44% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.06% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.12% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.04% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.81% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 82.34% 95.93%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.62% 90.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.32% 90.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.87% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.75% 86.33%
CHEMBL238 Q01959 Dopamine transporter 80.46% 95.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.37% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.18% 93.56%

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 74052139
LOTUS LTS0219942
wikiData Q105189521