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(7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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 9078d2d6-b209-4164-80ba-03b79275e012
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,15,17-19,22-26,30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,22+,23-,24-,25-,26-,27-,28+/m0/s1
InChI Key UFLDCGTVWCVJMV-KGALMDDKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O2
Molecular Weight 412.60 g/mol
Exact Mass 412.334130642 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 2
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 (7S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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 + 1.0000 100.00%
Caco-2 + 0.5130 51.30%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6904 69.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9785 97.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.7250 72.50%
BSEP inhibitior + 0.8959 89.59%
P-glycoprotein inhibitior + 0.6176 61.76%
P-glycoprotein substrate - 0.6588 65.88%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8843 88.43%
CYP3A4 inhibition - 0.9150 91.50%
CYP2C9 inhibition - 0.9011 90.11%
CYP2C19 inhibition - 0.7228 72.28%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition - 0.7553 75.53%
CYP inhibitory promiscuity - 0.8190 81.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5109 51.09%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9765 97.65%
Skin irritation + 0.7309 73.09%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.7144 71.44%
Human Ether-a-go-go-Related Gene inhibition + 0.6570 65.70%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5042 50.42%
skin sensitisation + 0.5276 52.76%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8554 85.54%
Acute Oral Toxicity (c) III 0.8650 86.50%
Estrogen receptor binding + 0.8543 85.43%
Androgen receptor binding + 0.8005 80.05%
Thyroid receptor binding + 0.6668 66.68%
Glucocorticoid receptor binding + 0.7919 79.19%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5198 51.98%
Honey bee toxicity - 0.7574 75.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9867 98.67%

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
CHEMBL2581 P07339 Cathepsin D 97.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.35% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.47% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.44% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.24% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.28% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.73% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.68% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.27% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 85.40% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.74% 97.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.45% 85.30%
CHEMBL1871 P10275 Androgen Receptor 84.07% 96.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.66% 99.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.53% 86.33%
CHEMBL2535 P11166 Glucose transporter 82.52% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 81.59% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%
CHEMBL4072 P07858 Cathepsin B 80.09% 93.67%

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 163009632
LOTUS LTS0056444
wikiData Q105271926