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17-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-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 f348bdea-6cb1-4f79-81d7-01058eb23f38
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)C(C)CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
SMILES (Isomeric) CC(C)C(C)CC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
InChI InChI=1S/C28H46O7/c1-14(2)15(3)9-23(33)27(6,34)22-7-8-28(35)17-11-18(29)16-10-19(30)20(31)12-25(16,4)24(17)21(32)13-26(22,28)5/h11,14-16,19-24,30-35H,7-10,12-13H2,1-6H3
InChI Key SNXLRGKKELEIRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O7
Molecular Weight 494.70 g/mol
Exact Mass 494.32435380 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 7
H-Bond Donor 6
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-5,6-dimethylheptan-2-yl)-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-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 - 0.5294 52.94%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8310 83.10%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8942 89.42%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6500 65.00%
P-glycoprotein inhibitior - 0.6444 64.44%
P-glycoprotein substrate + 0.5703 57.03%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
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 - 0.6339 63.39%
CYP inhibitory promiscuity - 0.8761 87.61%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6900 69.00%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9357 93.57%
Skin irritation + 0.6543 65.43%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4726 47.26%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5328 53.28%
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 - 0.9116 91.16%
Acute Oral Toxicity (c) III 0.5365 53.65%
Estrogen receptor binding + 0.7190 71.90%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding + 0.6102 61.02%
Glucocorticoid receptor binding + 0.7289 72.89%
Aromatase binding + 0.5839 58.39%
PPAR gamma - 0.5091 50.91%
Honey bee toxicity - 0.8101 81.01%
Biodegradation - 0.8500 85.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.62% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.45% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.62% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.35% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.58% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.00% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.78% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.51% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.50% 90.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.74% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.22% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.94% 93.04%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.89% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.64% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.48% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.51% 93.56%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.09% 100.00%

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 85448011
LOTUS LTS0038347
wikiData Q105256748