Blestriarene B

Details

• Internal ID: 82742f16-5fc1-4b49-aba3-2ea464992379
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
• SMILES (Canonical): COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
• SMILES (Isomeric): COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
• InChI: InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3
• InChI Key: LCCDZCVHGDFKNQ-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₆
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.50

Synonyms

• 127211-03-4
• CIRRHOPETALANTHRIN
• 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
• CHEBI:3141
• CHEMBL369741
• [1,1'-Biphenanthrene]-2,2',7,7'-tetrol, 9,10-dihydro-4,4'-dimethoxy-, (-)-
• SCHEMBL1972650
• DTXSID90331911
• BDBM50160798
• D85193
• Q27105951
• 4,4''''-Dimethoxy-9,10-dihydro-[1,1'''']biphenanthrenyl-2,7,2'''',7''''-tetraol

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	99.35%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	98.86%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	98.58%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	98.13%	91.79%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.61%	89.62%
CHEMBL2535	P11166	Glucose transporter	93.25%	98.75%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.09%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.63%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.01%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.01%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.89%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.17%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	89.53%	91.00%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	88.43%	97.03%
CHEMBL1907	P15144	Aminopeptidase N	88.04%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.32%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	85.32%	95.12%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.03%	92.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.36%	92.68%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.33%	93.40%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.22%	95.78%
CHEMBL217	P14416	Dopamine D2 receptor	83.72%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.13%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	81.75%	88.48%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.08%	93.99%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.06%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.62%	96.67%
CHEMBL1293289	P25440	Bromodomain-containing protein 2	80.33%	86.19%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	80.28%	94.67%

Plants that contains it

• Bletilla formosana
• Bletilla striata
• Bulbophyllum reptans
• Cremastra appendiculata
• Eriodes barbata
• Gymnadenia conopsea
• Pleione bulbocodioides
• Pleione yunnanensis
• Syzygium aromaticum
• Thunia alba

Cross-Links

• PubChem: 442695
• NPASS: NPC206525
• ChEMBL: CHEMBL369741
• LOTUS: LTS0059355
• wikiData: Q27105951