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[2,6-dihydroxy-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] 3-hydroxybutanoate

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 e3c8a02d-8d38-445a-a57c-02ac977bb7db
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
IUPAC Name [2,6-dihydroxy-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] 3-hydroxybutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O9/c1-17(32)13-26(36)40-25(9-10-27(2,3)37)30(6,38)24-8-12-31(39)19-14-21(33)20-15-22(34)23(35)16-28(20,4)18(19)7-11-29(24,31)5/h14,17-18,20,22-25,32,34-35,37-39H,7-13,15-16H2,1-6H3
InChI Key FCKMDUFNBYPSNI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O9
Molecular Weight 566.70 g/mol
Exact Mass 566.34548317 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,6-dihydroxy-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] 3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.6776 67.76%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8694 86.94%
OATP2B1 inhibitior - 0.5717 57.17%
OATP1B1 inhibitior + 0.8931 89.31%
OATP1B3 inhibitior - 0.3320 33.20%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.8893 88.93%
P-glycoprotein inhibitior + 0.5874 58.74%
P-glycoprotein substrate + 0.6690 66.90%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.9063 90.63%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.7719 77.19%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.5261 52.61%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6710 67.10%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9350 93.50%
Skin irritation + 0.6690 66.90%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6423 64.23%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5588 55.88%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6477 64.77%
Acute Oral Toxicity (c) I 0.4927 49.27%
Estrogen receptor binding + 0.7372 73.72%
Androgen receptor binding + 0.7482 74.82%
Thyroid receptor binding + 0.5172 51.72%
Glucocorticoid receptor binding + 0.7498 74.98%
Aromatase binding + 0.7017 70.17%
PPAR gamma + 0.5711 57.11%
Honey bee toxicity - 0.7601 76.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9973 99.73%

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 99.62% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.00% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.64% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.52% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.26% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.76% 98.95%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 94.08% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.18% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.04% 85.31%
CHEMBL4040 P28482 MAP kinase ERK2 90.91% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.74% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.02% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.31% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.85% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.81% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.52% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.18% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.91% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.78% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.73% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.78% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.75% 94.00%
CHEMBL1871 P10275 Androgen Receptor 81.31% 96.43%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.00% 94.23%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.43% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.41% 95.71%

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.
Penstemon venustus

Cross-Links

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PubChem 162901338
LOTUS LTS0027093
wikiData Q104993191