jatropholone B

Details

• Internal ID: 85f3bcaf-40b2-4b84-a579-04b41ce05e4f
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (4R,10R,12S)-7-hydroxy-4,8,11,11-tetramethyl-15-methylidenetetracyclo[7.6.0.02,6.010,12]pentadeca-1,6,8-trien-3-one
• SMILES (Canonical): CC1CC2=C(C(=C3C4C(C4(C)C)CCC(=C)C3=C2C1=O)C)O
• SMILES (Isomeric): C[C@@H]1CC2=C(C(=C3[C@@H]4[C@@H](C4(C)C)CCC(=C)C3=C2C1=O)C)O
• InChI: InChI=1S/C20H24O2/c1-9-6-7-13-17(20(13,4)5)15-11(3)19(22)12-8-10(2)18(21)16(12)14(9)15/h10,13,17,22H,1,6-8H2,2-5H3/t10-,13+,17+/m1/s1
• InChI Key: BMHPRIPRPDSKRK-PGQWDYDZSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₂
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50

Synonyms

• 71386-38-4
• CHEMBL4215026
• AKOS040760492
• HY-107219
• CS-0027677

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
CHEMBL1951	P21397	Monoamine oxidase A	97.11%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.78%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	90.31%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.59%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.45%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.54%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.33%	85.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.18%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.00%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.06%	99.23%
CHEMBL233	P35372	Mu opioid receptor	84.77%	97.93%
CHEMBL4581	P52732	Kinesin-like protein 1	84.64%	93.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.56%	91.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.21%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.76%	97.09%

Plants that contains it

• Jatropha curcas
• Jatropha integerrima
• Jatropha multifida

Cross-Links

• PubChem: 14059527
• LOTUS: LTS0073654
• wikiData: Q104938405