2,5,6,7-Tetramethoxyphenanthren-1-ol

Details

• Internal ID: 010ade9f-7cc5-4e83-ad24-921720907293
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 2,5,6,7-tetramethoxyphenanthren-1-ol
• SMILES (Canonical): COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C3=C(C(=C(C=C3C=C2)OC)OC)OC)O
• InChI: InChI=1S/C18H18O5/c1-20-13-8-7-11-12(16(13)19)6-5-10-9-14(21-2)17(22-3)18(23-4)15(10)11/h5-9,19H,1-4H3
• InChI Key: NCCUOOVNLSFGBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.9153	91.53%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7055	70.55%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6100	61.00%
P-glycoprotein inhibitior	-	0.7357	73.57%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	-	0.5614	56.14%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	-	0.6931	69.31%
CYP2C9 inhibition	-	0.9575	95.75%
CYP2C19 inhibition	-	0.6790	67.90%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	+	0.9154	91.54%
CYP2C8 inhibition	+	0.8348	83.48%
CYP inhibitory promiscuity	-	0.5444	54.44%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.4995	49.95%
Eye corrosion	-	0.9802	98.02%
Eye irritation	+	0.8498	84.98%
Skin irritation	-	0.6611	66.11%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	+	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5844	58.44%
Micronuclear	+	0.5918	59.18%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8628	86.28%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8354	83.54%
Acute Oral Toxicity (c)	III	0.4423	44.23%
Estrogen receptor binding	+	0.9227	92.27%
Androgen receptor binding	+	0.6509	65.09%
Thyroid receptor binding	+	0.8429	84.29%
Glucocorticoid receptor binding	+	0.7867	78.67%
Aromatase binding	+	0.7761	77.61%
PPAR gamma	+	0.6082	60.82%
Honey bee toxicity	-	0.9348	93.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6651	66.51%
Fish aquatic toxicity	+	0.9529	95.29%

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	94.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.09%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.19%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	91.18%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.05%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.97%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.97%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.14%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.58%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.02%	90.00%

Plants that contains it

• Dioscorea communis

Cross-Links

• PubChem: 85961818
• LOTUS: LTS0042526
• wikiData: Q105177139