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

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 4bbb23aa-c0aa-4ae1-a296-3569f93615db
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name [6-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-2-methylheptan-2-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O6/c1-21(28(36)14-15-31(2,3)40-30(38)22-9-7-6-8-10-22)24-13-18-34(39)26-20-29(37)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27-28,35-36,39H,11-19H2,1-5H3
InChI Key UPRPZAIRAGNHAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O6
Molecular Weight 552.70 g/mol
Exact Mass 552.34508925 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9952 99.52%
Caco-2 - 0.7576 75.76%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8840 88.40%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior - 0.4831 48.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.9515 95.15%
P-glycoprotein inhibitior + 0.7122 71.22%
P-glycoprotein substrate + 0.6936 69.36%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8998 89.98%
CYP3A4 inhibition - 0.6291 62.91%
CYP2C9 inhibition - 0.8042 80.42%
CYP2C19 inhibition - 0.8520 85.20%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.8103 81.03%
CYP2C8 inhibition + 0.6142 61.42%
CYP inhibitory promiscuity - 0.7169 71.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6936 69.36%
Eye corrosion - 0.9964 99.64%
Eye irritation - 0.9472 94.72%
Skin irritation + 0.6001 60.01%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.7444 74.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7799 77.99%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5697 56.97%
skin sensitisation - 0.7619 76.19%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8862 88.62%
Acute Oral Toxicity (c) III 0.5875 58.75%
Estrogen receptor binding + 0.7522 75.22%
Androgen receptor binding + 0.7950 79.50%
Thyroid receptor binding + 0.5642 56.42%
Glucocorticoid receptor binding + 0.7592 75.92%
Aromatase binding + 0.7288 72.88%
PPAR gamma + 0.6494 64.94%
Honey bee toxicity - 0.8446 84.46%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.79% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.59% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.19% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.07% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.76% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.98% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.05% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.44% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.01% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 84.57% 92.97%
CHEMBL5028 O14672 ADAM10 83.93% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.72% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.62% 94.23%
CHEMBL2535 P11166 Glucose transporter 83.55% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.99% 93.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.60% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.35% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.13% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 80.33% 97.05%

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 73193557
LOTUS LTS0003930
wikiData Q105276963