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(2S,3R,4R,6aR,6bS,8aR,12aS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicene-2,3-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 197db4f1-fa74-4b79-889d-e2f82baec853
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,3R,4R,6aR,6bS,8aR,12aS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicene-2,3-diol
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]1CC(CC2)(C)C)C
InChI InChI=1S/C30H48O3/c1-25(2)12-13-26(3)14-15-29(6)19(20(26)16-25)8-9-23-27(4)17-21(32)24(33)28(5,18-31)22(27)10-11-30(23,29)7/h8,10,20-21,23-24,31-33H,9,11-18H2,1-7H3/t20-,21+,23-,24+,26-,27+,28+,29-,30-/m1/s1
InChI Key FZJRQUFZRBDJSF-ZRRLDLRGSA-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 (2S,3R,4R,6aR,6bS,8aR,12aS,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,6,7,8,9,10,12,12a,14,14a-dodecahydropicene-2,3-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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.43% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.04% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.93% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.74% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.81% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.71% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.17% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.05% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.97% 95.89%

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.
Diploknema butyracea

Cross-Links

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PubChem 162976120
LOTUS LTS0209725
wikiData Q105004977