[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-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] acetate

Details

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Internal ID e6fbf6a2-cc8a-4eca-aadf-fb98098a7bfd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-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] acetate
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
InChI InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
InChI Key ODSSDTBFHAYYMD-PSIWJSBFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 10.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-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] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.72% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.38% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.70% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.54% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.37% 96.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.13% 96.09%
CHEMBL233 P35372 Mu opioid receptor 85.14% 97.93%
CHEMBL2581 P07339 Cathepsin D 85.06% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.42% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.10% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.28% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.90% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.60% 96.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.38% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.38% 97.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.26% 98.99%

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.
Bishopanthus soliceps
Lychnophora salicifolia
Maclura pomifera
Populus tremula

Cross-Links

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PubChem 162942499
LOTUS LTS0202217
wikiData Q105190008