PlantaeDB Logo
Login Sign-up

(2R,4aS,6aS,6aR,6bS,11S,12aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-2-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

Top
Internal ID 47c7eb6c-b784-4fa4-ac05-f222d27f277b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2R,4aS,6aS,6aR,6bS,11S,12aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical) CC1=C2CCC3C(C2CC(C1=O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
SMILES (Isomeric) CC1=C2CC[C@H]3[C@]([C@@H]2C[C@@H](C1=O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C
InChI InChI=1S/C29H44O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h19-22,30H,7-16H2,1-6H3,(H,32,33)/t19-,20+,21+,22-,25-,26-,27+,28-,29+/m1/s1
InChI Key IBFPFYPZOPHYKC-RVSDKLHUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H44O4
Molecular Weight 456.70 g/mol
Exact Mass 456.32395988 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 6.40

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,4aS,6aS,6aR,6bS,11S,12aS,14aS,14bR)-11-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.19% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.78% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.69% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.37% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.21% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 87.12% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.64% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.60% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.72% 92.94%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.20% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.14% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.54% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.08% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.57% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.20% 93.04%

Plants that contains it

Top
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.
Tripterygium wilfordii

Cross-Links

Top
PubChem 101707493
LOTUS LTS0222518
wikiData Q105036484