Benzocamphorin H

Details

• Internal ID: c9653352-1f6b-4308-a148-ea8a6eb13fb6
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4,6-dimethoxy-2-methyl-3-(3-methylbut-3-en-1-ynyl)phenol
• SMILES (Canonical): CC1=C(C(=CC(=C1O)OC)OC)C#CC(=C)C
• SMILES (Isomeric): CC1=C(C(=CC(=C1O)OC)OC)C#CC(=C)C
• InChI: InChI=1S/C14H16O3/c1-9(2)6-7-11-10(3)14(15)13(17-5)8-12(11)16-4/h8,15H,1H2,2-5H3
• InChI Key: HLQDPYGDTHAJTB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.5995	59.95%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7271	72.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7800	78.00%
P-glycoprotein inhibitior	-	0.9101	91.01%
P-glycoprotein substrate	-	0.8161	81.61%
CYP3A4 substrate	-	0.5464	54.64%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.7131	71.31%
CYP3A4 inhibition	+	0.6685	66.85%
CYP2C9 inhibition	-	0.9257	92.57%
CYP2C19 inhibition	-	0.5771	57.71%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.5335	53.35%
CYP2C8 inhibition	+	0.5364	53.64%
CYP inhibitory promiscuity	+	0.6112	61.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7421	74.21%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	-	0.8239	82.39%
Eye irritation	+	0.6379	63.79%
Skin irritation	+	0.5094	50.94%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.7444	74.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6570	65.70%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	-	0.5060	50.60%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5572	55.72%
Acute Oral Toxicity (c)	III	0.7192	71.92%
Estrogen receptor binding	-	0.4828	48.28%
Androgen receptor binding	+	0.5316	53.16%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.5801	58.01%
Aromatase binding	-	0.5274	52.74%
PPAR gamma	-	0.5856	58.56%
Honey bee toxicity	-	0.8498	84.98%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9716	97.16%

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	94.19%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.42%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.29%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.28%	89.62%
CHEMBL1871	P10275	Androgen Receptor	81.07%	96.43%
CHEMBL4208	P20618	Proteasome component C5	80.42%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71483264
• LOTUS: LTS0055695
• wikiData: Q105030262