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2-[[4a-Carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 0f15f649-40b2-4c79-8ac7-89b9e1f274bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[4a-carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)COC(=O)C6(CCC7(CCC8(C(=CCC9C8(CCC1C9(CCC(C1(C)CO)O)C)C)C7C6)C)C(=O)O)C)C(=O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)COC(=O)C6(CCC7(CCC8(C(=CCC9C8(CCC1C9(CCC(C1(C)CO)O)C)C)C7C6)C)C(=O)O)C)C(=O)O)C)C)C
InChI InChI=1S/C60H92O9/c1-49(2)40-16-22-57(10)42(52(40,5)20-18-44(49)62)14-12-36-38-32-50(3,24-28-59(38,46(64)65)30-26-55(36,57)8)35-69-48(68)51(4)25-29-60(47(66)67)31-27-56(9)37(39(60)33-51)13-15-43-53(6)21-19-45(63)54(7,34-61)41(53)17-23-58(43,56)11/h12-13,38-45,61-63H,14-35H2,1-11H3,(H,64,65)(H,66,67)
InChI Key MQDHEGSLCQABNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92O9
Molecular Weight 957.40 g/mol
Exact Mass 956.67413451 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 11.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4a-Carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.07% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.31% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.91% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.35% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.16% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.74% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.91% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.59% 93.00%
CHEMBL5028 O14672 ADAM10 82.07% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.49% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.72% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.22% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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.
Guaiacum officinale

Cross-Links

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PubChem 73657297
LOTUS LTS0191501
wikiData Q105169908