3-methyltrichosorbicillin H

Details

• Internal ID: 7ae5d886-7788-4251-bf30-ff759d2e5822
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-(2,4-dihydroxy-3,5-dimethylphenyl)-4-oxobutanoic acid
• SMILES (Canonical): CC1=CC(=C(C(=C1O)C)O)C(=O)CCC(=O)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1O)C)O)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H14O5/c1-6-5-8(9(13)3-4-10(14)15)12(17)7(2)11(6)16/h5,16-17H,3-4H2,1-2H3,(H,14,15)
• InChI Key: ZEDVDABKFUUNGR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL4591114

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8463	84.63%
Caco-2	+	0.6934	69.34%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8700	87.00%
OATP2B1 inhibitior	-	0.7090	70.90%
OATP1B1 inhibitior	+	0.8216	82.16%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9097	90.97%
P-glycoprotein inhibitior	-	0.9740	97.40%
P-glycoprotein substrate	-	0.9487	94.87%
CYP3A4 substrate	-	0.6924	69.24%
CYP2C9 substrate	+	0.5701	57.01%
CYP2D6 substrate	-	0.8789	87.89%
CYP3A4 inhibition	-	0.8054	80.54%
CYP2C9 inhibition	-	0.8143	81.43%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.8952	89.52%
CYP2C8 inhibition	-	0.8673	86.73%
CYP inhibitory promiscuity	-	0.9503	95.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8222	82.22%
Carcinogenicity (trinary)	Non-required	0.8045	80.45%
Eye corrosion	-	0.9677	96.77%
Eye irritation	+	0.9059	90.59%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.7135	71.35%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8660	86.60%
Micronuclear	-	0.6082	60.82%
Hepatotoxicity	+	0.5911	59.11%
skin sensitisation	-	0.7150	71.50%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8356	83.56%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	-	0.7349	73.49%
Androgen receptor binding	-	0.7399	73.99%
Thyroid receptor binding	-	0.7870	78.70%
Glucocorticoid receptor binding	+	0.6093	60.93%
Aromatase binding	-	0.8755	87.55%
PPAR gamma	-	0.5813	58.13%
Honey bee toxicity	-	0.9857	98.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.8717	87.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.97%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	84.95%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.09%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.91%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.12%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720837
• LOTUS: LTS0276339
• wikiData: Q104202325