PlantaeDB Logo
Login Sign-up

4-(3,7-Dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-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

Top
Internal ID 1f529936-343c-4930-825d-9a52e2528eb4
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-(3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILES (Canonical) CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)O)C)O)C
SMILES (Isomeric) CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)
InChI Key MIHNUBCEFJLAGN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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

Top
NSC657952
3,7-Dihydroxy-12-oxocholan-24-oic acid
(3a,5b,7a)-3,7-dihydroxy-12-oxo-Cholan-24-oic acid
MFCD00134876
AKOS004903579
4-(3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SY270966

2D Structure

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

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9811 98.11%
Caco-2 - 0.6805 68.05%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8301 83.01%
OATP2B1 inhibitior - 0.6000 60.00%
OATP1B1 inhibitior + 0.7292 72.92%
OATP1B3 inhibitior + 0.9393 93.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7063 70.63%
P-glycoprotein inhibitior + 0.6498 64.98%
P-glycoprotein substrate - 0.5456 54.56%
CYP3A4 substrate + 0.7407 74.07%
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 - 0.8289 82.89%
CYP inhibitory promiscuity - 0.9718 97.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7550 75.50%
Eye corrosion - 0.9957 99.57%
Eye irritation - 0.9584 95.84%
Skin irritation + 0.7373 73.73%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5342 53.42%
Human Ether-a-go-go-Related Gene inhibition - 0.6766 67.66%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5561 55.61%
skin sensitisation - 0.8539 85.39%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7665 76.65%
Acute Oral Toxicity (c) III 0.6888 68.88%
Estrogen receptor binding - 0.4775 47.75%
Androgen receptor binding + 0.7123 71.23%
Thyroid receptor binding + 0.6180 61.80%
Glucocorticoid receptor binding + 0.8537 85.37%
Aromatase binding + 0.6311 63.11%
PPAR gamma + 0.5834 58.34%
Honey bee toxicity - 0.8253 82.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9896 98.96%

Targets

Top

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 98.39% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.54% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 94.41% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 92.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.55% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.87% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.98% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.30% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 88.23% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.51% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.39% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.37% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.88% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.63% 93.00%
CHEMBL238 Q01959 Dopamine transporter 84.32% 95.88%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.94% 96.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.34% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.07% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.96% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.44% 95.89%

Plants that contains it

Top
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

Top
PubChem 500164
LOTUS LTS0178012
wikiData Q70000096