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(1R,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 46e95b0e-8257-4c47-9971-6652f018ae18
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O
InChI InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,27+,28-,29-,30+/m1/s1
InChI Key KFALHTDSQSJCFC-VGXJBRGPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.00% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.40% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 88.27% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.99% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.06% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.03% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.21% 91.19%

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.
Gardenia latifolia

Cross-Links

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PubChem 162956630
LOTUS LTS0270953
wikiData Q105140294