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(2S,3R,4aS,6aR,6bS,8aR,10S,12aS,14bR)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-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 410c5976-5a78-45b6-ba32-15fa08d7592a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4aS,6aR,6bS,8aR,10S,12aS,14bR)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(=CC=C4C3(CCC5(C4CC(C(C5)O)(C)C(=O)O)C)C)C2(CCC1O)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C
InChI InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,19-20,22-23,31-32H,10-17H2,1-7H3,(H,33,34)/t19-,20-,22-,23+,26-,27-,28-,29+,30+/m0/s1
InChI Key ZPEJFTHIFUDVLD-KKTRSAFCSA-N
Popularity 0 references 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 6.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4aS,6aR,6bS,8aR,10S,12aS,14bR)-3,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-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
CHEMBL221 P23219 Cyclooxygenase-1 98.26% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.56% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.00% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.26% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.61% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.70% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.53% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.51% 100.00%

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.
Glycyrrhiza yunnanensis

Cross-Links

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PubChem 101613230
LOTUS LTS0077243
wikiData Q105380867