1-(2,3,7-Trihydroxyphenanthren-1-yl)phenanthrene-2,3,7-triol

Details

• Internal ID: 5e92c558-8eb2-4a0c-8cec-c02012da78cd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 1-(2,3,7-trihydroxyphenanthren-1-yl)phenanthrene-2,3,7-triol
• InChI: InChI=1S/C28H18O6/c29-15-3-7-17-13(9-15)1-5-19-21(17)11-23(31)27(33)25(19)26-20-6-2-14-10-16(30)4-8-18(14)22(20)12-24(32)28(26)34/h1-12,29-34H
• InChI Key: MKGHHZHNQWFQPH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₁₈O₆
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11033829 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.8789	87.89%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7937	79.37%
OATP2B1 inhibitior	+	0.5829	58.29%
OATP1B1 inhibitior	+	0.8563	85.63%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6683	66.83%
P-glycoprotein inhibitior	-	0.6604	66.04%
P-glycoprotein substrate	-	0.8815	88.15%
CYP3A4 substrate	-	0.6494	64.94%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	+	0.3893	38.93%
CYP3A4 inhibition	-	0.8441	84.41%
CYP2C9 inhibition	+	0.8919	89.19%
CYP2C19 inhibition	-	0.6396	63.96%
CYP2D6 inhibition	-	0.8803	88.03%
CYP1A2 inhibition	+	0.8588	85.88%
CYP2C8 inhibition	+	0.6285	62.85%
CYP inhibitory promiscuity	+	0.5275	52.75%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8008	80.08%
Carcinogenicity (trinary)	Warning	0.5945	59.45%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.9012	90.12%
Skin irritation	+	0.7286	72.86%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3858	38.58%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5506	55.06%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7397	73.97%
Acute Oral Toxicity (c)	III	0.4810	48.10%
Estrogen receptor binding	+	0.9277	92.77%
Androgen receptor binding	+	0.9506	95.06%
Thyroid receptor binding	+	0.7631	76.31%
Glucocorticoid receptor binding	+	0.8233	82.33%
Aromatase binding	+	0.7022	70.22%
PPAR gamma	+	0.9247	92.47%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	98.77%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	96.61%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	92.72%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.61%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.03%	94.45%
CHEMBL3194	P02766	Transthyretin	83.98%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.05%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.15%	89.62%

Plants that contains it

• Marchantia polymorpha

Cross-Links

• PubChem: 162969170
• LOTUS: LTS0169085
• wikiData: Q105165967