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(3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate

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 70a19824-b8c6-4be6-8e42-ed4999a9f76f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate
SMILES (Canonical) CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
SMILES (Isomeric) CCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
InChI InChI=1S/C36H60O2/c1-10-11-12-13-30(37)38-29-18-20-34(7)27(32(29,4)5)17-21-36(9)28(34)15-14-26-31-25(24(2)3)16-19-33(31,6)22-23-35(26,36)8/h25-29,31H,2,10-23H2,1,3-9H3
InChI Key RDMVPOZYOLCBLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O2
Molecular Weight 524.90 g/mol
Exact Mass 524.45933115 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 12.40
Atomic LogP (AlogP) 10.16
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3a,5a,5b,8,8,11a-Hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexanoate

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 - 0.6769 67.69%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5185 51.85%
OATP2B1 inhibitior - 0.5649 56.49%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8444 84.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8149 81.49%
P-glycoprotein inhibitior + 0.6813 68.13%
P-glycoprotein substrate - 0.5854 58.54%
CYP3A4 substrate + 0.7238 72.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7313 73.13%
CYP2C9 inhibition - 0.8721 87.21%
CYP2C19 inhibition + 0.7254 72.54%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition + 0.6473 64.73%
CYP inhibitory promiscuity - 0.5394 53.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5214 52.14%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.8693 86.93%
Skin irritation - 0.5488 54.88%
Skin corrosion - 0.9821 98.21%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7550 75.50%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation + 0.6140 61.40%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6510 65.10%
Acute Oral Toxicity (c) III 0.7662 76.62%
Estrogen receptor binding + 0.6886 68.86%
Androgen receptor binding + 0.7618 76.18%
Thyroid receptor binding - 0.5168 51.68%
Glucocorticoid receptor binding + 0.6949 69.49%
Aromatase binding + 0.6861 68.61%
PPAR gamma + 0.6362 63.62%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6798 67.98%
Fish aquatic toxicity + 1.0000 100.00%

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 98.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.66% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.42% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 92.58% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 91.53% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.48% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.89% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.84% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.64% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.32% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.97% 96.38%
CHEMBL240 Q12809 HERG 89.85% 89.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.25% 92.94%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.15% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.10% 92.86%
CHEMBL233 P35372 Mu opioid receptor 88.12% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.55% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 87.27% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.40% 92.62%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.26% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.65% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.51% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.93% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.83% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.68% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 82.02% 92.98%
CHEMBL202 P00374 Dihydrofolate reductase 80.78% 89.92%

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.
Cnidoscolus vitifolius

Cross-Links

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PubChem 78171771
LOTUS LTS0064484
wikiData Q104196497