Dillenic acid C

Details

• Internal ID: 6fcb274b-b5c2-4741-8b05-5abbe99f771a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4aS,6aS,6aS,6bR,8aR,12S,12aR,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(C(CC1=O)O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H](CC(=O)C5(C)C)O)C)C)(C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-25(2)20-10-11-29(6)21(30(20,7)23(32)16-22(25)31)9-8-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-28(18,29)5/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23-,26+,27-,28+,29+,30-/m0/s1
• InChI Key: OLBGREBERCXYAJ-WBGWUSGSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.20

Synonyms

• (2S,4aS,6aS,6aS,6bR,8aR,12S,12aR,14bR)-12-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• RefChem:920282
• Olean-12-en-29-oic acid, 1-hydroxy-3-oxo-, (1alpha,20beta)-
• 1-Hydroxy-3-oxoolean-12-en-30-oic acid
• 159359-64-5
• CHEMBL471081

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	92.72%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.87%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.95%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.72%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.24%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.48%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.28%	100.00%

Plants that contains it

• Dillenia papuana

Cross-Links

• PubChem: 10050419
• LOTUS: LTS0054069
• wikiData: Q105193882