Heterocornol D

Details

• Internal ID: 607776cb-14a8-4bc1-b152-9a977ef67097
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 9-hydroxy-3-(1-hydroxyethyl)-3H-2-benzoxepin-1-one
• SMILES (Canonical): CC(C1C=CC2=C(C(=CC=C2)O)C(=O)O1)O
• SMILES (Isomeric): CC(C1C=CC2=C(C(=CC=C2)O)C(=O)O1)O
• InChI: InChI=1S/C12H12O4/c1-7(13)10-6-5-8-3-2-4-9(14)11(8)12(15)16-10/h2-7,10,13-14H,1H3
• InChI Key: ZFWYAHQQHOCATC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 9-hydroxy-3-(1-hydroxyethyl)-3H-2-benzoxepin-1-one
• RefChem:145846
• CHEBI:215009

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.6977	69.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5888	58.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9429	94.29%
P-glycoprotein inhibitior	-	0.9526	95.26%
P-glycoprotein substrate	-	0.8753	87.53%
CYP3A4 substrate	-	0.5422	54.22%
CYP2C9 substrate	-	0.5924	59.24%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.8275	82.75%
CYP2C9 inhibition	-	0.7914	79.14%
CYP2C19 inhibition	-	0.7651	76.51%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.6627	66.27%
CYP2C8 inhibition	-	0.9560	95.60%
CYP inhibitory promiscuity	-	0.8002	80.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9219	92.19%
Carcinogenicity (trinary)	Non-required	0.5434	54.34%
Eye corrosion	-	0.8662	86.62%
Eye irritation	+	0.7885	78.85%
Skin irritation	+	0.7046	70.46%
Skin corrosion	-	0.8744	87.44%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8966	89.66%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.5653	56.53%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5059	50.59%
Acute Oral Toxicity (c)	II	0.4301	43.01%
Estrogen receptor binding	-	0.6390	63.90%
Androgen receptor binding	-	0.6363	63.63%
Thyroid receptor binding	-	0.5497	54.97%
Glucocorticoid receptor binding	-	0.8463	84.63%
Aromatase binding	-	0.7932	79.32%
PPAR gamma	-	0.5679	56.79%
Honey bee toxicity	-	0.9407	94.07%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9231	92.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.55%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.91%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.87%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.14%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.17%	99.15%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	86.21%	83.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.89%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.22%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.45%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590847
• LOTUS: LTS0181303
• wikiData: Q104202367