6-Hydroxysumatrol

Details

• Internal ID: 735b5957-686e-4fed-a2e4-a3b8aa427415
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones
• IUPAC Name: 10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
• SMILES (Canonical): CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O
• SMILES (Isomeric): CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O
• InChI: InChI=1S/C23H22O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,18,22-24,26H,1,6H2,2-4H3
• InChI Key: RMAYNNFCPNGTQW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₈
• Molecular Weight: 426.40 g/mol
• Exact Mass: 426.13146766 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.80

Synonyms

• MEGxp0_000586
• SCHEMBL3454885
• ACon0_001074
• LMPK12060026

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	99.11%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.81%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.01%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.65%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.24%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.92%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.66%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.55%	91.49%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.23%	82.67%
CHEMBL217	P14416	Dopamine D2 receptor	83.13%	95.62%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.04%	97.33%
CHEMBL2535	P11166	Glucose transporter	82.96%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.74%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.82%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.89%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.68%	89.50%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.30%	96.86%

Plants that contains it

• Hedychium gardnerianum
• Tephrosia villosa

Cross-Links

• PubChem: 14427376
• LOTUS: LTS0260966
• wikiData: Q105240672