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methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 8389e44f-8c0e-4da7-86ac-fee27aad7e0c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)CO)O)C)C)C2C1O)C)C(=O)OC)C
SMILES (Isomeric) C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4[C@@H](C(CC5)(C)C)O)C(=O)OC)C)C)(CO)CO)O
InChI InChI=1S/C31H50O6/c1-26(2)13-15-30(25(36)37-6)16-14-28(4)19(23(30)24(26)35)7-8-20-27(3)11-10-22(34)31(17-32,18-33)21(27)9-12-29(20,28)5/h7,20-24,32-35H,8-18H2,1-6H3/t20?,21?,22-,23?,24-,27+,28+,29+,30-/m0/s1
InChI Key ILNUAJNZFQMDHR-WAGUVUIQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O6
Molecular Weight 518.70 g/mol
Exact Mass 518.36073931 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,4aR,6aS,6bR,10S,12aR)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 97.39% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.41% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.45% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.00% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.85% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.74% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.74% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.79% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.53% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 81.55% 91.19%
CHEMBL5028 O14672 ADAM10 81.31% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.91% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.88% 91.07%

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.
Alibertia edulis

Cross-Links

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PubChem 162924497
LOTUS LTS0275979
wikiData Q105115335