(4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

Details

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Internal ID 8c2d321d-8731-4604-9e47-3a31e6ca22de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
SMILES (Canonical) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)C)C)C)CO)C)C
SMILES (Isomeric) C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)CO)C)C
InChI InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1
InChI Key ZHJWYVRDMOUNPD-GNYNGVDFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 6.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,4aS,6aS,6aR,6bR,8aS,12aR,14aS,14bS)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.28% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.38% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 92.58% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 91.59% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.69% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.26% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.97% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.23% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.17% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.22% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.08% 93.04%

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.
Kokoona zeylanica

Cross-Links

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PubChem 5459009
LOTUS LTS0212765
wikiData Q105375807