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(1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-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 4f5ce7c9-4448-45b6-933a-bb1c672f31f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-diol
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)CO)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4[C@@H](C(CC5)(C)C)O)CO)C)C)(C)C)O
InChI InChI=1S/C30H50O3/c1-25(2)14-16-30(18-31)17-15-28(6)19(23(30)24(25)33)8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,28)7/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23+,24+,27+,28-,29-,30-/m1/s1
InChI Key WZHLSMFDYHSZLL-XPFYFCDBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4aR,6aR,6aS,6bR,8aS,10S,12aR,14bR)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-1,10-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.23% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.54% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.58% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.18% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.11% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 83.36% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.28% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.16% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.14% 97.25%

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.
Gardenia gummifera

Cross-Links

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PubChem 162911399
LOTUS LTS0076839
wikiData Q105323171