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[17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

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 aa92ca7f-a380-4c48-bcc9-6e61a8f3ad39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
SMILES (Canonical) CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C6C(O6)(C)C)C)C
SMILES (Isomeric) CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C6C(O6)(C)C)C)C
InChI InChI=1S/C42H70O5/c1-9-10-11-12-13-14-15-16-17-18-35(43)46-34-23-24-40(6)30-22-26-41(7)29(28-27-32(45-37(28)44)36-39(4,5)47-36)21-25-42(41,8)31(30)19-20-33(40)38(34,2)3/h19,28-30,32-34,36-37,44H,9-18,20-27H2,1-8H3
InChI Key JHSSCENGLBBTME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O5
Molecular Weight 655.00 g/mol
Exact Mass 654.52232533 g/mol
Topological Polar Surface Area (TPSA) 68.30 Ų
XlogP 11.70
Atomic LogP (AlogP) 10.33
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9942 99.42%
Caco-2 - 0.8075 80.75%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7672 76.72%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.7866 78.66%
OATP1B3 inhibitior - 0.2933 29.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9431 94.31%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7503 75.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition + 0.5888 58.88%
CYP2C9 inhibition - 0.5867 58.67%
CYP2C19 inhibition - 0.6598 65.98%
CYP2D6 inhibition - 0.9215 92.15%
CYP1A2 inhibition - 0.7378 73.78%
CYP2C8 inhibition + 0.7910 79.10%
CYP inhibitory promiscuity - 0.5667 56.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4819 48.19%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.5353 53.53%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6545 65.45%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6706 67.06%
Acute Oral Toxicity (c) III 0.3623 36.23%
Estrogen receptor binding + 0.7233 72.33%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding - 0.5462 54.62%
Glucocorticoid receptor binding + 0.5988 59.88%
Aromatase binding + 0.6223 62.23%
PPAR gamma + 0.6307 63.07%
Honey bee toxicity - 0.7792 77.92%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8323 83.23%
Fish aquatic toxicity + 0.9967 99.67%

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 99.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.20% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.97% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 94.48% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.40% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.57% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 89.73% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.56% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.47% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.46% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.46% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.71% 92.62%
CHEMBL2996 Q05655 Protein kinase C delta 86.27% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.04% 85.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.71% 86.33%
CHEMBL1871 P10275 Androgen Receptor 85.35% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.86% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.82% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.71% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.62% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.10% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.56% 93.56%
CHEMBL2581 P07339 Cathepsin D 81.53% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.09% 94.33%

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.
Melia azedarach

Cross-Links

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PubChem 163030455
LOTUS LTS0007262
wikiData Q105128207