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(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-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 c3bfb2fc-3468-4215-922f-8a9df9bb162e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,17-18,20-24H,7,9-16H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,24-,26-,27-/m1/s1
InChI Key XVAXPYFGRPUHGO-SKXKZTLTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O2
Molecular Weight 398.60 g/mol
Exact Mass 398.318480578 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 6.50
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-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 + 1.0000 100.00%
Caco-2 + 0.5441 54.41%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6485 64.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8422 84.22%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.7864 78.64%
P-glycoprotein inhibitior + 0.6808 68.08%
P-glycoprotein substrate - 0.6830 68.30%
CYP3A4 substrate + 0.6776 67.76%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8032 80.32%
CYP3A4 inhibition - 0.8972 89.72%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.7224 72.24%
CYP2D6 inhibition - 0.9671 96.71%
CYP1A2 inhibition - 0.9097 90.97%
CYP2C8 inhibition - 0.7909 79.09%
CYP inhibitory promiscuity - 0.8049 80.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6212 62.12%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9627 96.27%
Skin irritation + 0.5096 50.96%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7401 74.01%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.5215 52.15%
skin sensitisation + 0.7777 77.77%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8874 88.74%
Acute Oral Toxicity (c) III 0.7518 75.18%
Estrogen receptor binding + 0.8692 86.92%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding + 0.6741 67.41%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding - 0.5663 56.63%
PPAR gamma + 0.5438 54.38%
Honey bee toxicity - 0.7119 71.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9901 99.01%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 94.87% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.25% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 93.23% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.99% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.50% 96.38%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.47% 85.31%
CHEMBL236 P41143 Delta opioid receptor 91.72% 99.35%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.68% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.36% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.94% 95.58%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.72% 89.34%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.98% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.93% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 85.48% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.39% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 85.05% 98.10%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.53% 85.11%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.51% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.67% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.25% 90.71%
CHEMBL228 P31645 Serotonin transporter 82.64% 95.51%
CHEMBL3837 P07711 Cathepsin L 82.61% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 82.55% 98.03%
CHEMBL1871 P10275 Androgen Receptor 82.49% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.23% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.08% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.65% 93.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.61% 92.12%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.50% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 80.04% 93.31%

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 162892568
LOTUS LTS0144028
wikiData Q105342760