Montroumarin

Details

• Internal ID: 629c43a1-ff62-40a8-b2a9-23af17e97ba9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C15H12O4/c16-11-6-10-7-13(9-4-2-1-3-5-9)19-15(18)14(10)12(17)8-11/h1-6,8,13,16-17H,7H2/t13-/m0/s1
• InChI Key: OXRQIQYOXIHFBQ-ZDUSSCGKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
• CHEMBL4094049
• (3s)-6,8-dihydroxy-3-phenyl-3,4-dihydroisocoumarin

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9137	91.37%
Caco-2	+	0.5098	50.98%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7303	73.03%
OATP2B1 inhibitior	-	0.8720	87.20%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.8756	87.56%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8766	87.66%
P-glycoprotein inhibitior	-	0.9026	90.26%
P-glycoprotein substrate	-	0.9636	96.36%
CYP3A4 substrate	-	0.5453	54.53%
CYP2C9 substrate	-	0.5266	52.66%
CYP2D6 substrate	-	0.8254	82.54%
CYP3A4 inhibition	+	0.7283	72.83%
CYP2C9 inhibition	+	0.7749	77.49%
CYP2C19 inhibition	+	0.5509	55.09%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	-	0.5344	53.44%
CYP2C8 inhibition	+	0.5067	50.67%
CYP inhibitory promiscuity	-	0.5547	55.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6153	61.53%
Eye corrosion	-	0.9925	99.25%
Eye irritation	+	0.9335	93.35%
Skin irritation	-	0.5345	53.45%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5848	58.48%
Micronuclear	+	0.8159	81.59%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8831	88.31%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6091	60.91%
Acute Oral Toxicity (c)	II	0.3655	36.55%
Estrogen receptor binding	+	0.7406	74.06%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	-	0.5377	53.77%
Glucocorticoid receptor binding	-	0.4683	46.83%
Aromatase binding	+	0.7024	70.24%
PPAR gamma	+	0.8053	80.53%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8586	85.86%

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	98.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.19%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.88%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.14%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.50%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.56%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.74%	96.12%

Plants that contains it

• Montrouziera sphaeroidea

Cross-Links

• PubChem: 10400162
• NPASS: NPC245234
• LOTUS: LTS0137952
• wikiData: Q105202901