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[2-hydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] 2-hydroxyacetate

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 6ab125e8-0f43-457f-ac46-66db9e9b229f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [2-hydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] 2-hydroxyacetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O8/c1-16(2)6-7-24(37-25(34)15-30)28(5,35)23-9-11-29(36)18-12-20(31)19-13-21(32)22(33)14-26(19,3)17(18)8-10-27(23,29)4/h12,16-17,19,21-24,30,32-33,35-36H,6-11,13-15H2,1-5H3
InChI Key JPSVQLCMTGBJGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O8
Molecular Weight 522.70 g/mol
Exact Mass 522.31926842 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.28
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-hydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] 2-hydroxyacetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.5693 56.93%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.9206 92.06%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior + 0.7978 79.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6100 61.00%
BSEP inhibitior + 0.8753 87.53%
P-glycoprotein inhibitior - 0.4848 48.48%
P-glycoprotein substrate + 0.6272 62.72%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate - 0.9075 90.75%
CYP3A4 inhibition - 0.7789 77.89%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.9331 93.31%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition - 0.5668 56.68%
CYP inhibitory promiscuity - 0.9036 90.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7252 72.52%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9391 93.91%
Skin irritation + 0.5968 59.68%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4285 42.85%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5235 52.35%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7591 75.91%
Acute Oral Toxicity (c) III 0.6218 62.18%
Estrogen receptor binding + 0.7104 71.04%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding - 0.5171 51.71%
Glucocorticoid receptor binding + 0.7585 75.85%
Aromatase binding + 0.6909 69.09%
PPAR gamma - 0.4893 48.93%
Honey bee toxicity - 0.8107 81.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9945 99.45%

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 99.43% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.70% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.46% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.45% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.33% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 91.90% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.76% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.54% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.75% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.84% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.53% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.02% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.94% 93.56%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.32% 94.78%
CHEMBL226 P30542 Adenosine A1 receptor 85.09% 95.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.84% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 82.78% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.51% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.95% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.90% 94.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.89% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.70% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.65% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.54% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.31% 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 73802225
LOTUS LTS0037534
wikiData Q105133144