Crotonkinensin B

Details

• Internal ID: 27df1f8d-1265-4650-a4a7-5bafe744646f
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,2S,5S,8R,9S,14R,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.12,5.02,8.010,14]heptadec-10-en-3-one
• SMILES (Canonical): CC1(CC=C2C1CC3C45C(C2(O3)C)CCC(C4O)C(=C)C5=O)C
• SMILES (Isomeric): C[C@@]12[C@@H]3CC[C@@H]4[C@H]([C@@]3([C@@H](O1)C[C@H]5C2=CCC5(C)C)C(=O)C4=C)O
• InChI: InChI=1S/C20H26O3/c1-10-11-5-6-14-19(4)12-7-8-18(2,3)13(12)9-15(23-19)20(14,16(10)21)17(11)22/h7,11,13-15,17,22H,1,5-6,8-9H2,2-4H3/t11-,13-,14-,15-,17+,19+,20-/m0/s1
• InChI Key: CYJRXJPSWBHVJE-ZACLSARSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.90

Synonyms

• CHEMBL1080029

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.65%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.52%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.75%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.96%	96.77%
CHEMBL221	P23219	Cyclooxygenase-1	89.57%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.24%	85.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.39%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.22%	97.14%

Plants that contains it

• Croton kongensis

Cross-Links

• PubChem: 44605339
• LOTUS: LTS0226093
• wikiData: Q104972373