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(3S,4aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol

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 c553b4f3-20d3-487a-be76-d6df85806da0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,4aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
SMILES (Canonical) CC1(C2CCC3(C(=CC=C4C3(CCC5(C4CC(C(C5)O)(C)CO)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)CO)C
InChI InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-27(4,18-31)24(33)17-26(20,3)14-15-29(19,30)6/h8-9,20-21,23-24,31-33H,10-18H2,1-7H3/t20-,21-,23-,24+,26-,27+,28-,29+,30+/m0/s1
InChI Key GDYKDFGBOGVUGI-KMGMEBOGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,6aS,6bR,8aS,10R,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol

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 95.84% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.87% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.53% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.47% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.66% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.17% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.75% 82.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.44% 96.95%
CHEMBL2581 P07339 Cathepsin D 82.73% 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.
Glycyrrhiza yunnanensis

Cross-Links

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PubChem 101613232
LOTUS LTS0190981
wikiData Q105007027