7,12-Dihydroxy-13-methoxy-6-methyl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,9,10-trione

Details

• Internal ID: b9a0cab4-05f8-405d-8146-32d98da3ec03
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 7,12-dihydroxy-13-methoxy-6-methyl-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,9,10-trione
• InChI: InChI=1S/C17H10O7/c1-5-3-6-9-10-7(24-17(6)22)4-8(23-2)14(19)12(10)16(21)15(20)11(9)13(5)18/h3-4,18-19H,1-2H3
• InChI Key: JCMPMLXSEHQPQB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀O₇
• Molecular Weight: 326.26 g/mol
• Exact Mass: 326.04265265 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9035	90.35%
Caco-2	+	0.6519	65.19%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7201	72.01%
OATP2B1 inhibitior	-	0.5736	57.36%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8108	81.08%
P-glycoprotein inhibitior	-	0.7717	77.17%
P-glycoprotein substrate	-	0.7415	74.15%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	-	0.5374	53.74%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.9151	91.51%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.8710	87.10%
CYP2D6 inhibition	-	0.8778	87.78%
CYP1A2 inhibition	+	0.6747	67.47%
CYP2C8 inhibition	-	0.5685	56.85%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9771	97.71%
Eye irritation	+	0.7130	71.30%
Skin irritation	-	0.6982	69.82%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7249	72.49%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9424	94.24%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8232	82.32%
Acute Oral Toxicity (c)	II	0.5187	51.87%
Estrogen receptor binding	+	0.6591	65.91%
Androgen receptor binding	+	0.6681	66.81%
Thyroid receptor binding	-	0.7115	71.15%
Glucocorticoid receptor binding	+	0.8235	82.35%
Aromatase binding	+	0.6280	62.80%
PPAR gamma	+	0.7271	72.71%
Honey bee toxicity	-	0.8833	88.33%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	98.37%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.21%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.79%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.00%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.88%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.25%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.96%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.70%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.54%	93.65%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.44%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162915403
• LOTUS: LTS0169189
• wikiData: Q105124977