11-Oxoasiatic acid

Details

• Internal ID: 14446cb5-e38f-44a5-89c3-a209b2b70499
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C30H46O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,20-24,31,33-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1
• InChI Key: XHVLQVKNFXXHCM-ZOHFWAJNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₆
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32943918 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 4.60

Synonyms

• SCHEMBL5971041

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.55%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.82%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.97%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.94%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.77%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.38%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.22%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.15%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%

Plants that contains it

• Baccharis sarothroides
• Capparis flavicans
• Cymbopogon jwarancusa subsp. olivieri
• Ipomoea hederacea
• Isodon flexicaulis
• Malus sieboldii
• Micranthes stellaris
• Oxytropis pseudoglandulosa
• Pedicularis plicata
• Shorea robusta
• Sonchus gummifer
• Stephania longa
• Vaccaria hispanica
• Xyris capensis var. capensis

Cross-Links

• PubChem: 69624247
• NPASS: NPC117663
• LOTUS: LTS0173229
• wikiData: Q105328310