Triptoquinonide

Details

• Internal ID: 42d48f4d-c5a3-47af-a0f6-38568d9a08ca
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3bR,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
• SMILES (Canonical): CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCC4=C3COC4=O)C
• SMILES (Isomeric): CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC4=C3COC4=O)C
• InChI: InChI=1S/C20H22O4/c1-10(2)13-8-16(21)17-12(18(13)22)4-5-15-14-9-24-19(23)11(14)6-7-20(15,17)3/h8,10,15H,4-7,9H2,1-3H3/t15-,20-/m0/s1
• InChI Key: SZTABFBXCBBJRR-YWZLYKJASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.50

Synonyms

• 163513-81-3
• Triptoquinide
• (3bR,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
• (+)-Triptoquinonide; Triptoquin
• AKOS032961683
• FS-10454
• Phenanthro[1,2-c]furan-1,6,9(3H)-trione, 3b,4,5,9b,10,11-hexahydro-9b-methyl-7-(1-methylethyl)-, (3bR,9bS)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.69%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.72%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.94%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.40%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.86%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.57%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.67%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.62%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.49%	96.38%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	82.64%	88.84%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.05%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.72%	90.17%
CHEMBL4444	P04070	Vitamin K-dependent protein C	81.24%	93.89%

Plants that contains it

• Tripterygium doianum

Cross-Links

• PubChem: 15762010
• LOTUS: LTS0099708
• wikiData: Q105264399