Benzophomopsin A

Details

• Internal ID: 4781c97b-ac86-440a-a23c-36d81289ffe1
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol
• InChI: InChI=1S/C12H12O3/c1-8-12(15-8)6-5-9-3-2-4-11(13)10(9)7-14-12/h2-6,8,13H,7H2,1H3
• InChI Key: OTIAMLFJMRYJPA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 42.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 3'-methylspiro[1H-2-benzoxepine-3,2'-oxirane]-9-ol
• 3'-methylspiro(1H-2-benzoxepine-3,2'-oxirane)-9-ol
• RefChem:118533
• CHEBI:206869

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.9098	90.98%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6752	67.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.7538	75.38%
CYP3A4 substrate	+	0.5160	51.60%
CYP2C9 substrate	+	0.5789	57.89%
CYP2D6 substrate	-	0.7850	78.50%
CYP3A4 inhibition	-	0.9538	95.38%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.7830	78.30%
CYP2D6 inhibition	-	0.9313	93.13%
CYP1A2 inhibition	-	0.6680	66.80%
CYP2C8 inhibition	-	0.8085	80.85%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5362	53.62%
Eye corrosion	-	0.9554	95.54%
Eye irritation	+	0.6902	69.02%
Skin irritation	-	0.5331	53.31%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7028	70.28%
Micronuclear	+	0.5240	52.40%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5406	54.06%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5769	57.69%
Acute Oral Toxicity (c)	III	0.4399	43.99%
Estrogen receptor binding	+	0.7968	79.68%
Androgen receptor binding	-	0.4873	48.73%
Thyroid receptor binding	-	0.5988	59.88%
Glucocorticoid receptor binding	-	0.7414	74.14%
Aromatase binding	+	0.5411	54.11%
PPAR gamma	-	0.5208	52.08%
Honey bee toxicity	-	0.9684	96.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8370	83.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.37%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.09%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.83%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.28%	98.95%
CHEMBL240	Q12809	HERG	86.99%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.89%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	83.80%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.81%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.32%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.90%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.64%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.55%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.31%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.17%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	80.11%	81.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44513691
• LOTUS: LTS0258471
• wikiData: Q77483736