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(1R,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,4,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 4089518e-7b0a-4fef-9a1b-c3e5357d776b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,4,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1CC(C2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O)O
InChI InChI=1S/C30H48O6/c1-16-14-21(32)30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-20-26(4)15-18(31)23(33)25(2,3)19(26)10-11-28(20,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19+,20-,21+,22-,23-,26+,27-,28-,29-,30-/m1/s1
InChI Key RUXSLXQAEUMLEB-OUQSOHFMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4S,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,4,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.07% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.63% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.41% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.36% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.36% 93.00%
CHEMBL2581 P07339 Cathepsin D 82.20% 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.
Musanga cecropioides

Cross-Links

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PubChem 101637218
LOTUS LTS0078942
wikiData Q105245864