PlantaeDB Logo
Login Sign-up

(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) 3-methylbutanoate

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

Top
Internal ID ed6d0587-e237-4a4a-ac6e-fc85385455bb
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) 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
SMILES (Isomeric) CC(C)CC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C
InChI InChI=1S/C35H58O2/c1-22(2)21-29(36)37-28-15-17-33(8)26(31(28,5)6)14-18-35(10)27(33)12-11-25-30-24(23(3)4)13-16-32(30,7)19-20-34(25,35)9/h22,24-28,30H,3,11-21H2,1-2,4-10H3
InChI Key CMAMAVWZYNQUFI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H58O2
Molecular Weight 510.80 g/mol
Exact Mass 510.44368109 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.70
Atomic LogP (AlogP) 9.62
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
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) 3-methylbutanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6584 65.84%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6179 61.79%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8726 87.26%
OATP1B3 inhibitior - 0.7148 71.48%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7936 79.36%
P-glycoprotein inhibitior + 0.5968 59.68%
P-glycoprotein substrate - 0.6527 65.27%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.7614 76.14%
CYP2C9 inhibition - 0.8955 89.55%
CYP2C19 inhibition + 0.6759 67.59%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8873 88.73%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.6792 67.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5238 52.38%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8869 88.69%
Skin irritation + 0.5227 52.27%
Skin corrosion - 0.9822 98.22%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4146 41.46%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.8683 86.83%
skin sensitisation + 0.6342 63.42%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7190 71.90%
Acute Oral Toxicity (c) III 0.7714 77.14%
Estrogen receptor binding + 0.6928 69.28%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding + 0.5493 54.93%
Glucocorticoid receptor binding + 0.6989 69.89%
Aromatase binding + 0.6846 68.46%
PPAR gamma + 0.6147 61.47%
Honey bee toxicity - 0.6257 62.57%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 97.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.05% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.32% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.95% 96.38%
CHEMBL2581 P07339 Cathepsin D 93.13% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.99% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 89.96% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.77% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.24% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.54% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.89% 91.19%
CHEMBL236 P41143 Delta opioid receptor 86.79% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.47% 96.95%
CHEMBL237 P41145 Kappa opioid receptor 84.18% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.08% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 84.07% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.99% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.69% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.65% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.14% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.81% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.67% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.49% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.39% 94.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.34% 95.36%
CHEMBL202 P00374 Dihydrofolate reductase 81.04% 89.92%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.69% 96.33%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.44% 95.42%

Plants that contains it

Top
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.
Hoya australis

Cross-Links

Top
PubChem 163055797
LOTUS LTS0152373
wikiData Q104964211