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3-Hydroxy-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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 bb5ecf44-5a64-437a-80da-bddd6bf331d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 3-hydroxy-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILES (Canonical) CC(C)C(=C)CCC(C)(C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
SMILES (Isomeric) CC(C)C(=C)CCC(C)(C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChI InChI=1S/C28H44O3/c1-17(2)18(3)9-14-28(6,31)25-24(30)16-23-21-8-7-19-15-20(29)10-12-26(19,4)22(21)11-13-27(23,25)5/h7,17,20-23,25,29,31H,3,8-16H2,1-2,4-6H3
InChI Key NPINYZPYWQAICW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O3
Molecular Weight 428.60 g/mol
Exact Mass 428.32904526 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.85
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-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 - 0.5212 52.12%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 0.7214 72.14%
OATP1B1 inhibitior + 0.9056 90.56%
OATP1B3 inhibitior + 0.8914 89.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8490 84.90%
P-glycoprotein inhibitior - 0.5294 52.94%
P-glycoprotein substrate + 0.6116 61.16%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8029 80.29%
CYP3A4 inhibition - 0.8335 83.35%
CYP2C9 inhibition - 0.8641 86.41%
CYP2C19 inhibition - 0.8032 80.32%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.9181 91.81%
CYP2C8 inhibition + 0.5578 55.78%
CYP inhibitory promiscuity - 0.7581 75.81%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5627 56.27%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9427 94.27%
Skin irritation + 0.6102 61.02%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.7848 78.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7573 75.73%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.6490 64.90%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8301 83.01%
Acute Oral Toxicity (c) I 0.7689 76.89%
Estrogen receptor binding + 0.8231 82.31%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding + 0.6322 63.22%
Glucocorticoid receptor binding + 0.8397 83.97%
Aromatase binding + 0.6051 60.51%
PPAR gamma + 0.5629 56.29%
Honey bee toxicity - 0.7258 72.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9963 99.63%

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 99.08% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.47% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.70% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.73% 96.77%
CHEMBL1871 P10275 Androgen Receptor 88.22% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 87.58% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.12% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.71% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 86.60% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.93% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.98% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.67% 85.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.85% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.20% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.14% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.33% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 82.06% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.55% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.37% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.06% 95.00%

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 73802176
LOTUS LTS0121872
wikiData Q105183033