Heterocornol M

Details

• Internal ID: e61b6fb3-37ab-4981-96da-5c0ccbebc72f
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: (1R)-1-(2-hydroxyethyl)-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-4-ol
• InChI: InChI=1S/C15H20O3/c1-10(2)3-4-11-5-6-13(17)12-9-18-14(7-8-16)15(11)12/h3,5-6,14,16-17H,4,7-9H2,1-2H3/t14-/m1/s1
• InChI Key: BAJZDUQKKCNBKU-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5332	53.32%
Blood Brain Barrier	+	0.6034	60.34%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7946	79.46%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6570	65.70%
BSEP inhibitior	-	0.8575	85.75%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.7505	75.05%
CYP3A4 substrate	-	0.5329	53.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3691	36.91%
CYP3A4 inhibition	-	0.6252	62.52%
CYP2C9 inhibition	-	0.8293	82.93%
CYP2C19 inhibition	-	0.5672	56.72%
CYP2D6 inhibition	-	0.7298	72.98%
CYP1A2 inhibition	+	0.6986	69.86%
CYP2C8 inhibition	-	0.7683	76.83%
CYP inhibitory promiscuity	+	0.5153	51.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6203	62.03%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.5938	59.38%
Skin irritation	-	0.7979	79.79%
Skin corrosion	-	0.9462	94.62%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3897	38.97%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5285	52.85%
skin sensitisation	-	0.6350	63.50%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6269	62.69%
Acute Oral Toxicity (c)	III	0.6190	61.90%
Estrogen receptor binding	-	0.5495	54.95%
Androgen receptor binding	-	0.4908	49.08%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.5863	58.63%
Aromatase binding	-	0.6299	62.99%
PPAR gamma	+	0.8400	84.00%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9135	91.35%

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	99.18%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.76%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.87%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	87.27%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.08%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.70%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.33%	91.38%
CHEMBL2581	P07339	Cathepsin D	82.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.70%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.26%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.66%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682624
• LOTUS: LTS0213555
• wikiData: Q104922257