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17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

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 48e7d985-fa7f-47af-b0a0-841eca3a3b6a
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 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C)O)O)O
SMILES (Isomeric) CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4=CC(C(CC34C)O)O)C)O)O)O
InChI InChI=1S/C27H42O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12-13,15-16,20-23,29-33H,6-11,14H2,1-5H3
InChI Key QTZCCMVFFNRYMG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O6
Molecular Weight 462.60 g/mol
Exact Mass 462.29813906 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.66
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.5056 50.56%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9089 90.89%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7824 78.24%
P-glycoprotein inhibitior - 0.6884 68.84%
P-glycoprotein substrate + 0.5977 59.77%
CYP3A4 substrate + 0.6954 69.54%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition - 0.6681 66.81%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9479 94.79%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3972 39.72%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5245 52.45%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8410 84.10%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8144 81.44%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6761 67.61%
Glucocorticoid receptor binding + 0.7804 78.04%
Aromatase binding + 0.7240 72.40%
PPAR gamma - 0.5348 53.48%
Honey bee toxicity - 0.8787 87.87%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.68% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.74% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.44% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.41% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.43% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.19% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.99% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.62% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.09% 97.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 87.44% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.79% 91.07%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.29% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.09% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.01% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.69% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.41% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.80% 89.00%

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 162902989
LOTUS LTS0135011
wikiData Q105228004