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17-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3,14-trihydroxy-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 b71604de-b530-468e-970d-50003f04c11d
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-methyl-5-methylideneheptan-2-yl)-2,3,14-trihydroxy-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(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric) CC(C)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
InChI InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3
InChI Key OQDKHYZVFZGSRC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O6
Molecular Weight 476.60 g/mol
Exact Mass 476.31378912 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.91
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-methyl-5-methylideneheptan-2-yl)-2,3,14-trihydroxy-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 + 0.9923 99.23%
Caco-2 + 0.5185 51.85%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8003 80.03%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.9169 91.69%
OATP1B3 inhibitior + 0.8908 89.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7652 76.52%
P-glycoprotein inhibitior - 0.6407 64.07%
P-glycoprotein substrate - 0.5131 51.31%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8058 80.58%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8108 81.08%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition - 0.6174 61.74%
CYP inhibitory promiscuity - 0.8862 88.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7128 71.28%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9354 93.54%
Skin irritation + 0.6352 63.52%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4302 43.02%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5339 53.39%
skin sensitisation - 0.7067 70.67%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7811 78.11%
Acute Oral Toxicity (c) III 0.5886 58.86%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7262 72.62%
Thyroid receptor binding + 0.6404 64.04%
Glucocorticoid receptor binding + 0.7455 74.55%
Aromatase binding + 0.6927 69.27%
PPAR gamma - 0.4873 48.73%
Honey bee toxicity - 0.8231 82.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.67% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.77% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.68% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.67% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.33% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.03% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.71% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.46% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 90.02% 94.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL1871 P10275 Androgen Receptor 88.48% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.47% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.14% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.75% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.28% 92.62%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.94% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.82% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.76% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.55% 90.00%

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.
There are no matching plants.

Cross-Links

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PubChem 72746742
LOTUS LTS0233624
wikiData Q104193613