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(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,13S,14bS)-10-hydroxy-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-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 8196a12b-4d05-4591-91e8-65b5bbfe592c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,13S,14bS)-10-hydroxy-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CC(C4C3(CCC5C4(CCC(C5(C)C)O)C)C)OC)C2C1C)C)C(=O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=C[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)C(=O)O
InChI InChI=1S/C31H50O4/c1-18-9-14-31(26(33)34)16-15-29(6)20(24(31)19(18)2)17-21(35-8)25-28(5)12-11-23(32)27(3,4)22(28)10-13-30(25,29)7/h17-19,21-25,32H,9-16H2,1-8H3,(H,33,34)/t18-,19+,21+,22+,23+,24+,25-,28+,29-,30-,31+/m1/s1
InChI Key INDFCQCOCFVHHY-KHVZCKJOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O4
Molecular Weight 486.70 g/mol
Exact Mass 486.37091007 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,13S,14bS)-10-hydroxy-13-methoxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.23% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.64% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.23% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 84.61% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.45% 85.30%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.53% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.68% 86.33%

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.
Ternstroemia gymnanthera

Cross-Links

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PubChem 163020305
LOTUS LTS0167357
wikiData Q105116104