(1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aS,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-ol

Details

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Internal ID cac53fc9-25e2-46f1-9b68-12c51ec9cafe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aS,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-ol
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)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)O)C)C
InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,27-,28-,29-,30+/m0/s1
InChI Key MQYXUWHLBZFQQO-IWIXBNMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O
Molecular Weight 426.70 g/mol
Exact Mass 426.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aS,5aS,5bR,7aS,9S,11aR,11bS,13aS,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-ol

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
CHEMBL241 Q14432 Phosphodiesterase 3A 93.28% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.47% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.67% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.64% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.23% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.89% 97.25%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 88.79% 95.42%
CHEMBL233 P35372 Mu opioid receptor 88.06% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.83% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.00% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.99% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.78% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.22% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.10% 95.58%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.50% 98.99%
CHEMBL237 P41145 Kappa opioid receptor 83.40% 98.10%
CHEMBL206 P03372 Estrogen receptor alpha 82.77% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 82.53% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.94% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.38% 92.86%
CHEMBL259 P32245 Melanocortin receptor 4 80.54% 95.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.44% 97.50%

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.
Alnus rubra
Chromolaena odorata
Discaria chacaye
Elephantopus scaber
Euphorbia polygonifolia
Euphorbia watanabei
Maclura pomifera

Cross-Links

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PubChem 163185435
LOTUS LTS0183989
wikiData Q105170361