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17-(2,3-Dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[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 04b6d23e-b316-4548-990b-dadb31c58be2
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 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3
InChI Key NBEQHHTVOOYUFN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 5
H-Bond Donor 4
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-dihydroxy-10,13-dimethyl-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[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 - 0.5142 51.42%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8941 89.41%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8257 82.57%
P-glycoprotein inhibitior - 0.6611 66.11%
P-glycoprotein substrate + 0.5676 56.76%
CYP3A4 substrate + 0.6951 69.51%
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 - 0.7029 70.29%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9543 95.43%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7053 70.53%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5029 50.29%
skin sensitisation - 0.7034 70.34%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8429 84.29%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.8241 82.41%
Androgen receptor binding + 0.6186 61.86%
Thyroid receptor binding + 0.7207 72.07%
Glucocorticoid receptor binding + 0.7817 78.17%
Aromatase binding + 0.6623 66.23%
PPAR gamma - 0.4834 48.34%
Honey bee toxicity - 0.8802 88.02%
Biodegradation - 0.8750 87.50%
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 98.99% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.40% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.31% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.38% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.88% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.11% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.93% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.06% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.97% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.78% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.77% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.58% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.54% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.81% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.77% 93.04%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.68% 97.29%
CHEMBL237 P41145 Kappa opioid receptor 81.67% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.76% 98.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.01% 96.61%

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 72967491
LOTUS LTS0154293
wikiData Q105176741