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[12-Acetyloxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-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 5fd32984-7b5c-4748-b848-c61b5546026c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [12-acetyloxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)(C1C(CC2C1(C(CC3C2CCC4=CC(=O)CCC34C)OC(=O)C)C)OC(=O)C)O
SMILES (Isomeric) CC(C)CCCC(C)(C1C(CC2C1(C(CC3C2CCC4=CC(=O)CCC34C)OC(=O)C)C)OC(=O)C)O
InChI InChI=1S/C31H48O6/c1-18(2)9-8-13-30(6,35)28-26(36-19(3)32)16-25-23-11-10-21-15-22(34)12-14-29(21,5)24(23)17-27(31(25,28)7)37-20(4)33/h15,18,23-28,35H,8-14,16-17H2,1-7H3
InChI Key OECOVNJCWDRKDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-Acetyloxy-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-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 + 0.9951 99.51%
Caco-2 - 0.6344 63.44%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8680 86.80%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.9052 90.52%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9298 92.98%
P-glycoprotein inhibitior + 0.7598 75.98%
P-glycoprotein substrate + 0.5988 59.88%
CYP3A4 substrate + 0.7478 74.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8120 81.20%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9651 96.51%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition + 0.4598 45.98%
CYP inhibitory promiscuity - 0.8802 88.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6518 65.18%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9363 93.63%
Skin irritation + 0.7031 70.31%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3776 37.76%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6387 63.87%
skin sensitisation - 0.7888 78.88%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) I 0.6418 64.18%
Estrogen receptor binding + 0.8304 83.04%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.8197 81.97%
Aromatase binding + 0.7416 74.16%
PPAR gamma + 0.7479 74.79%
Honey bee toxicity - 0.6840 68.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.70% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.49% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.45% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.04% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.44% 85.14%
CHEMBL1871 P10275 Androgen Receptor 91.20% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 91.05% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.10% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.14% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.38% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.58% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.41% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.41% 97.14%
CHEMBL5028 O14672 ADAM10 83.31% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.74% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 81.03% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.74% 91.07%
CHEMBL4581 P52732 Kinesin-like protein 1 80.73% 93.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.56% 93.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.39% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.24% 82.69%

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 85154901
LOTUS LTS0119886
wikiData Q105190191