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(2S,3R,4S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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 dbd2b4ec-6778-4b09-a240-407b161b7758
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
InChI InChI=1S/C30H46O7/c1-25(2)11-12-30(24(36)37)17(13-25)16-7-8-19-26(3)14-18(31)22(33)29(6,23(34)35)20(26)9-10-27(19,4)28(16,5)15-21(30)32/h7,17-22,31-33H,8-15H2,1-6H3,(H,34,35)(H,36,37)/t17-,18-,19+,20+,21-,22-,26+,27+,28+,29-,30+/m0/s1
InChI Key PLERLWUIYWAWRU-FYJHTGTLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O7
Molecular Weight 518.70 g/mol
Exact Mass 518.32435380 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-2,3,8-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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 93.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.93% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.75% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.61% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.29% 93.00%
CHEMBL5028 O14672 ADAM10 81.27% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.83% 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.
Medicago sativa
Zanha golungensis

Cross-Links

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PubChem 100938719
LOTUS LTS0106485
wikiData Q105210866