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(2S,4aS,6aR,6bR,10R,12aR)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-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 99c4562b-722b-4e6d-a994-0aece56b14e6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name (2S,4aS,6aR,6bR,10R,12aR)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
SMILES (Isomeric) C[C@H]1CC[C@@]2(CC[C@@]3(C(C2=C1)CCC4[C@]3(CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)C(=O)O
InChI InChI=1S/C29H46O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h17-19,21-23,30H,7-16H2,1-6H3,(H,31,32)/t18-,19?,21?,22?,23+,26-,27+,28+,29-/m0/s1
InChI Key PAUZLXLZBFVJQL-DNTKWUQWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H46O3
Molecular Weight 442.70 g/mol
Exact Mass 442.34469533 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.20

Synonyms

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(2S,4aS,6aR,6bR,10R,12aR)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-carboxylic acid

2D Structure

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2D Structure of (2S,4aS,6aR,6bR,10R,12aR)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-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
CHEMBL221 P23219 Cyclooxygenase-1 94.55% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.20% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.22% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.07% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%
CHEMBL5028 O14672 ADAM10 80.26% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.21% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.08% 95.89%

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.
Acridocarpus vivy

Cross-Links

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PubChem 86575976
LOTUS LTS0207644
wikiData Q105204862