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[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-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 c2b066f8-876f-4209-9fee-e3850d53ade1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O5/c1-17(2)13-19(31)16-29(6,33)26-8-7-22-21-15-25(32)24-14-20(34-18(3)30)9-11-27(24,4)23(21)10-12-28(22,26)5/h10,17,20-22,24,26,33H,7-9,11-16H2,1-6H3/t20-,21-,22-,24+,26-,27+,28-,29-/m0/s1
InChI Key HQUDUBIYCWODKK-BSUMJABSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O5
Molecular Weight 472.70 g/mol
Exact Mass 472.31887450 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 3.90
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 5
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 [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-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 + 0.9951 99.51%
Caco-2 - 0.6214 62.14%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8680 86.80%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.8357 83.57%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9393 93.93%
P-glycoprotein inhibitior + 0.6833 68.33%
P-glycoprotein substrate - 0.5125 51.25%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.8749 87.49%
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 + 0.5787 57.87%
CYP inhibitory promiscuity - 0.8802 88.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6518 65.18%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9381 93.81%
Skin irritation + 0.7031 70.31%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7007 70.07%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.7888 78.88%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7128 71.28%
Acute Oral Toxicity (c) I 0.6418 64.18%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding + 0.5611 56.11%
Glucocorticoid receptor binding + 0.7935 79.35%
Aromatase binding + 0.6178 61.78%
PPAR gamma + 0.6063 60.63%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.51% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.72% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.62% 97.79%
CHEMBL2581 P07339 Cathepsin D 96.20% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.07% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.42% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.41% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.66% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.48% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.37% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 82.86% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL5028 O14672 ADAM10 82.49% 97.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.40% 94.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.87% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.84% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.20% 94.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.55% 90.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.51% 100.00%

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 162898523
LOTUS LTS0136394
wikiData Q105032437