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[6-acetyloxy-2-hydroxy-2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylheptan-3-yl] acetate

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 7cc88b01-83ac-458b-a911-37e8f1ea27c1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name [6-acetyloxy-2-hydroxy-2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylheptan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H54O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22-28,35-36H,9-18H2,1-8H3
InChI Key YXENTADLKLKLSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H54O6
Molecular Weight 534.80 g/mol
Exact Mass 534.39203944 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.06
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-acetyloxy-2-hydroxy-2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5,6-dimethylheptan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.7186 71.86%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8721 87.21%
OATP2B1 inhibitior - 0.5611 56.11%
OATP1B1 inhibitior + 0.7518 75.18%
OATP1B3 inhibitior + 0.8443 84.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9036 90.36%
P-glycoprotein inhibitior + 0.6816 68.16%
P-glycoprotein substrate + 0.5198 51.98%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 0.8254 82.54%
CYP2D6 substrate - 0.8496 84.96%
CYP3A4 inhibition - 0.7755 77.55%
CYP2C9 inhibition - 0.8947 89.47%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9723 97.23%
CYP1A2 inhibition - 0.8911 89.11%
CYP2C8 inhibition + 0.4816 48.16%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7552 75.52%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9241 92.41%
Skin irritation + 0.6179 61.79%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6748 67.48%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5795 57.95%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7739 77.39%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.7387 73.87%
Androgen receptor binding + 0.7777 77.77%
Thyroid receptor binding - 0.5723 57.23%
Glucocorticoid receptor binding + 0.7149 71.49%
Aromatase binding + 0.7159 71.59%
PPAR gamma + 0.6288 62.88%
Honey bee toxicity - 0.6232 62.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9911 99.11%

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 98.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.07% 96.95%
CHEMBL2581 P07339 Cathepsin D 94.61% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 92.96% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.10% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.93% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.61% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.09% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.03% 93.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.92% 95.71%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.83% 92.68%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.66% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.32% 89.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.11% 82.69%
CHEMBL204 P00734 Thrombin 86.08% 96.01%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.28% 95.69%
CHEMBL238 Q01959 Dopamine transporter 84.99% 95.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.76% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.25% 100.00%
CHEMBL3837 P07711 Cathepsin L 82.51% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 82.36% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.94% 97.29%
CHEMBL1871 P10275 Androgen Receptor 81.93% 96.43%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.73% 89.50%
CHEMBL240 Q12809 HERG 81.67% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.27% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.03% 93.04%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.85% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.52% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.32% 96.47%

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 85183201
LOTUS LTS0181343
wikiData Q105367530