Kadcoccinic acid D

Details

• Internal ID: 849ae935-d746-4ea4-b6b4-f7d8a05f65ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (Z,6R)-6-[(4aR,6aS,6bS,10aR,11bS)-4,4,6b,10,11b-pentamethyl-3-oxo-2,4a,5,6,6a,7,8,10a-octahydro-1H-benzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
• SMILES (Canonical): CC1=C(CCC2(C1C=C3C2CCC4C3(CCC(=O)C4(C)C)C)C)C(C)CCC=C(C)C(=O)O
• SMILES (Isomeric): CC1=C(CC[C@@]2([C@H]1C=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@H](C)CC/C=C(/C)\C(=O)O
• InChI: InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,22-23,25H,8-9,11-16H2,1-7H3,(H,32,33)/b19-10-/t18-,22-,23+,25+,29+,30-/m1/s1
• InChI Key: AUFPPALHCVZINS-WUBVYZGLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₃
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.32904526 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 6.30

Synonyms

• 1802768-39-3
• KadcoccinicacidD
• CHEMBL3593373

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
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	94.68%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.44%	93.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.25%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.45%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.50%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.88%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.67%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.01%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	80.63%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.11%	90.71%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 122181859
• LOTUS: LTS0197221
• wikiData: Q104918887