Gymconopin C

Details

• Internal ID: 4e044b13-1f7c-4eff-ae7b-66839b6753e7
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-5-methoxy-9,10-dihydrophenanthrene-2,7-diol
• SMILES (Canonical): COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C3=CC(=C(C=C3CC2)O)C4=C5CCC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)O
• InChI: InChI=1S/C30H26O6/c1-35-26-12-19(32)10-17-4-3-16-11-24(33)23(13-22(16)28(17)26)29-21-7-5-15-9-18(31)6-8-20(15)30(21)27(36-2)14-25(29)34/h6,8-14,31-34H,3-5,7H2,1-2H3
• InChI Key: HQFURZDOSPYSTB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₆
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.17293854 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 5.90

Synonyms

• 844493-85-2
• CHEMBL3916662
• HY-N10279
• CS-0373352
• D85197

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	99.28%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	97.89%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.97%	91.79%
CHEMBL4208	P20618	Proteasome component C5	93.56%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL2535	P11166	Glucose transporter	91.80%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.95%	97.03%
CHEMBL2056	P21728	Dopamine D1 receptor	87.92%	91.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.71%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	86.83%	82.67%
CHEMBL3194	P02766	Transthyretin	86.10%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.72%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.54%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.03%	94.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.86%	98.21%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.31%	93.99%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.13%	95.89%

Plants that contains it

• Gymnadenia conopsea
• Pholidota chinensis

Cross-Links

• PubChem: 11465808
• LOTUS: LTS0159656
• wikiData: Q105032226