CID 14557360

Details

• Internal ID: 6c329e8e-7fdd-46f5-97d9-461ccb312d53
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (6aS,7R,12aR)-2,3,10-trimethoxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromen-7-ol
• SMILES (Canonical): COC1=CC2=C(C=C1)C(C3C(O2)C4=CC(=C(C=C4CO3)OC)OC)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)[C@H]([C@H]3[C@H](O2)C4=CC(=C(C=C4CO3)OC)OC)O
• InChI: InChI=1S/C19H20O6/c1-21-11-4-5-12-14(7-11)25-18-13-8-16(23-3)15(22-2)6-10(13)9-24-19(18)17(12)20/h4-8,17-20H,9H2,1-3H3/t17-,18-,19+/m1/s1
• InChI Key: UCNJXLRYQKOCTB-QRVBRYPASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 1.70

Synonyms

• (6aS,7R,12aR)-2,3,10-trimethoxy-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromen-7-ol
• (6aS)-5,6aalpha,7,12abeta-Tetrahydro-2,3,10-trimethoxy[2]benzopyrano[4,3-b][1]benzopyran-7alpha-ol

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	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.93%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.78%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.00%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.55%	95.89%
CHEMBL2535	P11166	Glucose transporter	87.33%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.58%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.33%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.17%	94.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.15%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.96%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.90%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%

Plants that contains it

• Acacia carneorum
• Acacia fasciculifera

Cross-Links

• PubChem: 14557360
• LOTUS: LTS0219434
• wikiData: Q105270011