Rhizoctonic acid

Details

• Internal ID: e7a4583d-520f-4b5e-b93e-dff91ad64eda
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)O)O
• InChI: InChI=1S/C17H16O7/c1-8-4-11(19)15(12(5-8)23-2)16(20)14-10(17(21)22)6-9(18)7-13(14)24-3/h4-7,18-19H,1-3H3,(H,21,22)
• InChI Key: WAVNWOVGGNONJD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9747	97.47%
Caco-2	+	0.5610	56.10%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9231	92.31%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	-	0.3910	39.10%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6204	62.04%
P-glycoprotein inhibitior	-	0.7119	71.19%
P-glycoprotein substrate	-	0.9053	90.53%
CYP3A4 substrate	-	0.6193	61.93%
CYP2C9 substrate	-	0.6392	63.92%
CYP2D6 substrate	-	0.8864	88.64%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.8603	86.03%
CYP2C19 inhibition	-	0.9104	91.04%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	-	0.5801	58.01%
CYP2C8 inhibition	-	0.5861	58.61%
CYP inhibitory promiscuity	-	0.7872	78.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6389	63.89%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.7511	75.11%
Skin irritation	-	0.8415	84.15%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5518	55.18%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6535	65.35%
skin sensitisation	-	0.9778	97.78%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6249	62.49%
Acute Oral Toxicity (c)	II	0.7508	75.08%
Estrogen receptor binding	+	0.8241	82.41%
Androgen receptor binding	+	0.6274	62.74%
Thyroid receptor binding	-	0.4887	48.87%
Glucocorticoid receptor binding	+	0.8121	81.21%
Aromatase binding	+	0.5941	59.41%
PPAR gamma	+	0.7211	72.11%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL3194	P02766	Transthyretin	90.57%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.89%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.00%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.02%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.42%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.91%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.82%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.89%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	82.49%	95.71%
CHEMBL1255126	O15151	Protein Mdm4	82.08%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.74%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.31%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.46%	91.19%

Plants that contains it

• Cynodon dactylon
• Hopea hainanensis

Cross-Links

• PubChem: 46216851
• LOTUS: LTS0184585
• wikiData: Q77510080