1,7-Bis(hydroxymethyl)-9-methoxyphenanthrene-3,6-diol

Details

• Internal ID: 456be1eb-117b-499d-8b30-95ec9aa5517e
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1,7-bis(hydroxymethyl)-9-methoxyphenanthrene-3,6-diol
• SMILES (Canonical): COC1=CC2=C(C=C(C=C2C3=C1C=C(C(=C3)O)CO)O)CO
• SMILES (Isomeric): COC1=CC2=C(C=C(C=C2C3=C1C=C(C(=C3)O)CO)O)CO
• InChI: InChI=1S/C17H16O5/c1-22-17-6-12-9(7-18)2-11(20)4-13(12)14-5-16(21)10(8-19)3-15(14)17/h2-6,18-21H,7-8H2,1H3
• InChI Key: YQMNZWBBBKGAKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	90.61%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.11%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.68%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.77%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.28%	94.00%
CHEMBL2535	P11166	Glucose transporter	85.57%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.65%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.75%	91.71%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

• Tannodia perrieri

Cross-Links

• PubChem: 10590321
• LOTUS: LTS0175196
• wikiData: Q104909786