crotonkinin D

Details

• Internal ID: 7fb90386-01e4-4c50-8c90-627b68e99643
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5S,9R,10S,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
• SMILES (Canonical): CC(=O)OCC1(CCCC2(C1CCC34C2C(CC(C3)C(=C4)C(=O)O)OC(=O)C)C)C
• SMILES (Isomeric): CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C4)C(=O)O)OC(=O)C)C)C
• InChI: InChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18+,19-,20+,22-,23-,24+/m1/s1
• InChI Key: ONGLJJBMKPIZJW-MKWYICQCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₆
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.23553880 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 4.60

Synonyms

• CHEMBL2337580

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	98.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.85%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.88%	90.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.73%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.48%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.17%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.61%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.01%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL5028	O14672	ADAM10	84.60%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.14%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.75%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.73%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.79%	94.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.60%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 71578802
• LOTUS: LTS0174366
• wikiData: Q105194668