Heterocornol J

Details

• Internal ID: 945814dc-cf43-4fa5-a2a6-5b6abfa31c86
• Taxonomy: Organoheterocyclic compounds > Isocoumarans
• IUPAC Name: (2S,3S)-1-[(1R)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
• InChI: InChI=1S/C17H24O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,11,15-16,18-20H,5,8-9H2,1-3H3/t11-,15-,16+/m0/s1
• InChI Key: JUJNVXXKTUEQPG-KNXALSJPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	-	0.5593	55.93%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7810	78.10%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8544	85.44%
P-glycoprotein inhibitior	-	0.9057	90.57%
P-glycoprotein substrate	-	0.6896	68.96%
CYP3A4 substrate	-	0.5143	51.43%
CYP2C9 substrate	-	0.7867	78.67%
CYP2D6 substrate	+	0.3802	38.02%
CYP3A4 inhibition	-	0.7475	74.75%
CYP2C9 inhibition	-	0.6997	69.97%
CYP2C19 inhibition	-	0.5747	57.47%
CYP2D6 inhibition	-	0.8033	80.33%
CYP1A2 inhibition	+	0.7567	75.67%
CYP2C8 inhibition	-	0.8240	82.40%
CYP inhibitory promiscuity	-	0.6704	67.04%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6174	61.74%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7617	76.17%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4105	41.05%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6453	64.53%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7075	70.75%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	-	0.5476	54.76%
Androgen receptor binding	-	0.4821	48.21%
Thyroid receptor binding	+	0.6259	62.59%
Glucocorticoid receptor binding	+	0.7237	72.37%
Aromatase binding	-	0.5545	55.45%
PPAR gamma	+	0.7408	74.08%
Honey bee toxicity	-	0.8518	85.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.9779	97.79%

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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.33%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.45%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.04%	83.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.30%	91.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.58%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.57%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.41%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.52%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.31%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	80.56%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590841
• LOTUS: LTS0136260
• wikiData: Q105135269