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17-(2-hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-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 14759020-d074-4878-812d-8099709c9d5e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(2-hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical) CC(C)CC=CC(C)(C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O
SMILES (Isomeric) CC(C)CC=CC(C)(C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O
InChI InChI=1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-9-8-20-19-16-23(29)22-15-18(28)10-13-25(22,3)21(19)11-14-26(20,24)4/h6,12,17,19-22,24,30H,7-11,13-16H2,1-5H3
InChI Key NFWKUHWWUWPAOU-UHFFFAOYSA-N
Popularity 0 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 5.00
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.5267 52.67%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8473 84.73%
OATP2B1 inhibitior - 0.8627 86.27%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8686 86.86%
P-glycoprotein inhibitior - 0.4438 44.38%
P-glycoprotein substrate - 0.6620 66.20%
CYP3A4 substrate + 0.6833 68.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.7705 77.05%
CYP2C9 inhibition - 0.8684 86.84%
CYP2C19 inhibition - 0.8884 88.84%
CYP2D6 inhibition - 0.9717 97.17%
CYP1A2 inhibition - 0.9403 94.03%
CYP2C8 inhibition - 0.7322 73.22%
CYP inhibitory promiscuity - 0.8657 86.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6613 66.13%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9687 96.87%
Skin irritation + 0.5717 57.17%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.7424 74.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7849 78.49%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5730 57.30%
skin sensitisation - 0.5743 57.43%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9116 91.16%
Acute Oral Toxicity (c) III 0.4651 46.51%
Estrogen receptor binding + 0.9041 90.41%
Androgen receptor binding + 0.7221 72.21%
Thyroid receptor binding + 0.6964 69.64%
Glucocorticoid receptor binding + 0.8443 84.43%
Aromatase binding + 0.6028 60.28%
PPAR gamma + 0.5747 57.47%
Honey bee toxicity - 0.7762 77.62%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9951 99.51%

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 97.74% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.69% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 93.57% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.04% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.39% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.83% 96.38%
CHEMBL1871 P10275 Androgen Receptor 86.28% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.08% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.73% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.96% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.90% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.77% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.53% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.31% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 83.16% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.06% 93.04%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.70% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.43% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.12% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 81.48% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%

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 76390409
LOTUS LTS0244606
wikiData Q105178716