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17-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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 299a91fe-1d6f-4372-92f1-f95bf4da5dae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)C(=C)CCC(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)O
InChI InChI=1S/C28H42O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h12,14,17-18,22-25,30H,3,7-11,13,15-16H2,1-2,4-6H3
InChI Key POHAELYSNDHUQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O2
Molecular Weight 410.60 g/mol
Exact Mass 410.318480578 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.65
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2-Hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5464 54.64%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7140 71.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6000 60.00%
BSEP inhibitior + 0.9222 92.22%
P-glycoprotein inhibitior + 0.6441 64.41%
P-glycoprotein substrate - 0.7511 75.11%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9024 90.24%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.6937 69.37%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.9233 92.33%
CYP2C8 inhibition + 0.4809 48.09%
CYP inhibitory promiscuity - 0.7382 73.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5937 59.37%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9619 96.19%
Skin irritation + 0.6105 61.05%
Skin corrosion - 0.9568 95.68%
Ames mutagenesis - 0.7827 78.27%
Human Ether-a-go-go-Related Gene inhibition + 0.7042 70.42%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6730 67.30%
skin sensitisation + 0.4801 48.01%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9382 93.82%
Acute Oral Toxicity (c) III 0.8344 83.44%
Estrogen receptor binding + 0.9080 90.80%
Androgen receptor binding + 0.8519 85.19%
Thyroid receptor binding + 0.7130 71.30%
Glucocorticoid receptor binding + 0.9009 90.09%
Aromatase binding + 0.7705 77.05%
PPAR gamma + 0.6673 66.73%
Honey bee toxicity - 0.7962 79.62%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9951 99.51%

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 99.33% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.80% 100.00%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL1871 P10275 Androgen Receptor 95.70% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.72% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.07% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.53% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.54% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.32% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.68% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.40% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.49% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.95% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.85% 82.69%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.81% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.70% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.53% 89.05%
CHEMBL4581 P52732 Kinesin-like protein 1 82.48% 93.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.59% 91.03%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.40% 92.68%
CHEMBL3820 P35557 Hexokinase type IV 80.32% 91.96%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.20% 95.71%

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 72962652
LOTUS LTS0068359
wikiData Q105212394