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(3R,4R,4aS,6aS,6aR,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-6a-carboxylic acid

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 117e29c3-7fef-4919-80e7-c27fe813d008
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,4R,4aS,6aS,6aR,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-6a-carboxylic acid
SMILES (Canonical) CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C(=O)O)C)C)O
SMILES (Isomeric) C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C(=O)O)C)C)O
InChI InChI=1S/C30H50O3/c1-19-20(31)8-9-21-27(19,5)11-10-22-28(21,6)15-17-30(24(32)33)23-18-25(2,3)12-13-26(23,4)14-16-29(22,30)7/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20+,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1
InChI Key XNDUZWOBKCRQAK-WDRZIKLGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 8.60

Synonyms

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There are no found synonyms.

2D Structure

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

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.91% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.39% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.12% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.92% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.44% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.08% 97.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 83.67% 95.52%
CHEMBL2581 P07339 Cathepsin D 83.46% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.79% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.43% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.08% 82.69%

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.
Gynocardia odorata

Cross-Links

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PubChem 163061242
LOTUS LTS0263938
wikiData Q105331584