fatsicarpain C

Details

• Internal ID: 1c7c8fd2-59f3-437e-820b-827d329d1521
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9S,10R,12aS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C=O)O
• InChI: InChI=1S/C30H44O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7-8,18,21-23,32H,9-17H2,1-6H3,(H,33,34)/t21-,22-,23-,26+,27+,28-,29-,30+/m1/s1
• InChI Key: BICZFYRWUHELRT-KFYXPMKRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₄
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32395988 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.20

Synonyms

• CHEBI:69218
• CHEMBL1823026
• DTXSID901196550
• Q27137557
• 23-formyl-3alpha-hydroxyolean-11,13(18)-dien-28-oic acid
• (3alpha)-3-hydroxy-23-oxooleana-11,13(18)-dien-28-oic acid
• (3alpha,4alpha)-3-Hydroxy-23-oxooleana-11,13(18)-dien-28-oic acid
• 1318005-61-6

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
CHEMBL221	P23219	Cyclooxygenase-1	94.31%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.69%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.78%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL5028	O14672	ADAM10	83.08%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.09%	91.07%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493448
• LOTUS: LTS0021902
• wikiData: Q27137557