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[12-Acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate

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 f83980db-8168-413c-9049-88a94d389a99
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [12-acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O7/c1-26(2)27(3)18-19-28(4)31-21-22-32-30-20-23-34-40(6,7)38(49-35(46)17-15-13-11-10-12-14-16-24-43)33(45)25-41(34,8)36(30)37(47)39(42(31,32)9)48-29(5)44/h22,26,28,31,33-34,37-39,43,45,47H,3,10-21,23-25H2,1-2,4-9H3
InChI Key IGVGDAIOAPBYLG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O7
Molecular Weight 685.00 g/mol
Exact Mass 684.49650450 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 8.70
Atomic LogP (AlogP) 8.40
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [12-Acetyloxy-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 10-hydroxydecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.8336 83.36%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8979 89.79%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.7955 79.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5193 51.93%
BSEP inhibitior + 0.9188 91.88%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.7069 70.69%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8738 87.38%
CYP3A4 inhibition - 0.6957 69.57%
CYP2C9 inhibition - 0.7976 79.76%
CYP2C19 inhibition - 0.9335 93.35%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.9281 92.81%
CYP2C8 inhibition + 0.6362 63.62%
CYP inhibitory promiscuity - 0.8592 85.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7259 72.59%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9119 91.19%
Skin irritation + 0.6347 63.47%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3984 39.84%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6812 68.12%
Acute Oral Toxicity (c) III 0.6755 67.55%
Estrogen receptor binding + 0.7903 79.03%
Androgen receptor binding + 0.6723 67.23%
Thyroid receptor binding - 0.5251 52.51%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.6329 63.29%
Honey bee toxicity - 0.6286 62.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5469 54.69%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.32% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.88% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.69% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.82% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 93.80% 98.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.12% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.26% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.16% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.04% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.83% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 88.62% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.33% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.27% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.38% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.36% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.86% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.23% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.81% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 84.86% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.52% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.44% 95.17%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.00% 89.05%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.48% 82.50%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 83.06% 96.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.30% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.30% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.17% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.15% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.95% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.59% 98.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.28% 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 163063234
LOTUS LTS0272665
wikiData Q104168785