Demethylsorbicillin

Details

• Internal ID: b9685042-f963-4350-b623-d03accbe9747
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: (2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
• SMILES (Canonical): CC=CC=CC(=O)C1=C(C(=C(C=C1)O)C)O
• SMILES (Isomeric): C/C=C/C=C/C(=O)C1=C(C(=C(C=C1)O)C)O
• InChI: InChI=1S/C13H14O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h3-8,14,16H,1-2H3/b4-3+,6-5+
• InChI Key: GHQDBAZVONWVHX-VNKDHWASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL20199934

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.9323	93.23%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8536	85.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	+	0.9872	98.72%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.7917	79.17%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	-	0.6154	61.54%
CYP2C9 substrate	-	0.7925	79.25%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	+	0.6705	67.05%
CYP2C9 inhibition	+	0.6363	63.63%
CYP2C19 inhibition	+	0.6884	68.84%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	+	0.7771	77.71%
CYP2C8 inhibition	-	0.7939	79.39%
CYP inhibitory promiscuity	+	0.6234	62.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7683	76.83%
Carcinogenicity (trinary)	Non-required	0.7579	75.79%
Eye corrosion	+	0.7843	78.43%
Eye irritation	+	0.9142	91.42%
Skin irritation	+	0.8244	82.44%
Skin corrosion	+	0.5536	55.36%
Ames mutagenesis	-	0.6278	62.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.7487	74.87%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.9479	94.79%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.6234	62.34%
Acute Oral Toxicity (c)	III	0.8909	89.09%
Estrogen receptor binding	+	0.8894	88.94%
Androgen receptor binding	+	0.6454	64.54%
Thyroid receptor binding	+	0.7038	70.38%
Glucocorticoid receptor binding	+	0.8165	81.65%
Aromatase binding	+	0.6778	67.78%
PPAR gamma	+	0.6432	64.32%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9567	95.67%

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	94.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.76%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10198313
• LOTUS: LTS0251264
• wikiData: Q77385637