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4-(3,12-Dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

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 2b70576c-126a-4c3c-a58d-84d4c5aaf017
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 4-(3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES (Canonical) CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C
SMILES (Isomeric) CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(=O)CC4C3(CCC(C4)O)C)O)C
InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)
InChI Key RHCPKKNRWFXMAT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38O5
Molecular Weight 406.60 g/mol
Exact Mass 406.27192431 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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7-Cheto-deoxycholic acid
NSC657957
DTXSID40862467
4-(3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
PD166098
FT-0670626

2D Structure

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2D Structure of 4-(3,12-Dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 - 0.6984 69.84%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8301 83.01%
OATP2B1 inhibitior - 0.5983 59.83%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5770 57.70%
P-glycoprotein inhibitior + 0.6800 68.00%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 0.8363 83.63%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.8262 82.62%
CYP2C9 inhibition - 0.9626 96.26%
CYP2C19 inhibition - 0.9763 97.63%
CYP2D6 inhibition - 0.9777 97.77%
CYP1A2 inhibition - 0.9366 93.66%
CYP2C8 inhibition - 0.7754 77.54%
CYP inhibitory promiscuity - 0.9718 97.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7550 75.50%
Eye corrosion - 0.9957 99.57%
Eye irritation - 0.9065 90.65%
Skin irritation + 0.7373 73.73%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.6923 69.23%
Human Ether-a-go-go-Related Gene inhibition - 0.6900 69.00%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5835 58.35%
skin sensitisation - 0.8539 85.39%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6581 65.81%
Acute Oral Toxicity (c) III 0.6888 68.88%
Estrogen receptor binding + 0.5956 59.56%
Androgen receptor binding + 0.7543 75.43%
Thyroid receptor binding + 0.5500 55.00%
Glucocorticoid receptor binding + 0.8826 88.26%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.6006 60.06%
Honey bee toxicity - 0.8355 83.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9896 98.96%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.96% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.01% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL238 Q01959 Dopamine transporter 92.04% 95.88%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.88% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.05% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.86% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 87.97% 98.10%
CHEMBL4040 P28482 MAP kinase ERK2 86.67% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.73% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.89% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.87% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.47% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.21% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.58% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 82.39% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.57% 92.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.54% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.52% 93.04%

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 302
LOTUS LTS0108554
wikiData Q105205248