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(1R,4aS,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 d7bae5a6-966a-44bf-ac53-5b4e0c541aa0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,4aS,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)O)O)C)C
SMILES (Isomeric) C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C
InChI InChI=1S/C30H46O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21+,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChI Key PYUUJQUMSQBUIN-YRQLQIBOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O4
Molecular Weight 470.70 g/mol
Exact Mass 470.33960994 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aS,6aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-10,11-dihydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.53% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.09% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.84% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.42% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.27% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.17% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.59% 82.69%
CHEMBL2581 P07339 Cathepsin D 80.24% 98.95%

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.
Terminalia chebula

Cross-Links

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PubChem 162854078
LOTUS LTS0204305
wikiData Q105216802