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[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 b02db17f-3106-47d4-ade8-fedc25e2ca1e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [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(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C)O
SMILES (Isomeric) CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C)O
InChI InChI=1S/C29H46O4/c1-18(2)8-7-13-29(6,32)26-25(33-19(3)30)17-24-22-10-9-20-16-21(31)11-14-27(20,4)23(22)12-15-28(24,26)5/h16,18,22-26,32H,7-15,17H2,1-6H3
InChI Key WDDRMCUVHMBDRI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O4
Molecular Weight 458.70 g/mol
Exact Mass 458.33960994 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.25
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [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 + 0.4942 49.42%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8680 86.80%
OATP2B1 inhibitior - 0.7295 72.95%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9231 92.31%
P-glycoprotein inhibitior + 0.7061 70.61%
P-glycoprotein substrate + 0.5062 50.62%
CYP3A4 substrate + 0.7709 77.09%
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 - 0.6340 63.40%
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 - 0.9587 95.87%
Skin irritation + 0.7031 70.31%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6786 67.86%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6070 60.70%
skin sensitisation - 0.7888 78.88%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9406 94.06%
Acute Oral Toxicity (c) I 0.6418 64.18%
Estrogen receptor binding + 0.8469 84.69%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.5890 58.90%
Glucocorticoid receptor binding + 0.8564 85.64%
Aromatase binding + 0.7487 74.87%
PPAR gamma + 0.6842 68.42%
Honey bee toxicity - 0.6495 64.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
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 98.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.89% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.98% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.66% 95.89%
CHEMBL1871 P10275 Androgen Receptor 92.26% 96.43%
CHEMBL340 P08684 Cytochrome P450 3A4 92.26% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 91.82% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.61% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.24% 93.18%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.90% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.67% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.48% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.82% 97.14%
CHEMBL237 P41145 Kappa opioid receptor 83.74% 98.10%
CHEMBL5028 O14672 ADAM10 83.19% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.52% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.05% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.45% 97.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.24% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.50% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.17% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 73819825
LOTUS LTS0038265
wikiData Q104936140