Heterocornol G

Details

• Internal ID: fb28bbde-e78b-4c5d-80b0-27da29ae7268
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
• InChI: InChI=1S/C17H22O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6-9,12,17-19H,5,10H2,1-3H3
• InChI Key: WYNOIGSLXBGTKO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
• RefChem:145849
• CHEBI:214953

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.5449	54.49%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6914	69.14%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9316	93.16%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5882	58.82%
P-glycoprotein inhibitior	-	0.8811	88.11%
P-glycoprotein substrate	-	0.6438	64.38%
CYP3A4 substrate	-	0.5176	51.76%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.6559	65.59%
CYP3A4 inhibition	-	0.8427	84.27%
CYP2C9 inhibition	+	0.5894	58.94%
CYP2C19 inhibition	+	0.6461	64.61%
CYP2D6 inhibition	-	0.7196	71.96%
CYP1A2 inhibition	+	0.7936	79.36%
CYP2C8 inhibition	-	0.8508	85.08%
CYP inhibitory promiscuity	+	0.6388	63.88%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6739	67.39%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.7834	78.34%
Skin irritation	-	0.7299	72.99%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4154	41.54%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.6091	60.91%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7882	78.82%
Acute Oral Toxicity (c)	III	0.6214	62.14%
Estrogen receptor binding	+	0.6240	62.40%
Androgen receptor binding	+	0.5191	51.91%
Thyroid receptor binding	+	0.5407	54.07%
Glucocorticoid receptor binding	-	0.4765	47.65%
Aromatase binding	-	0.5133	51.33%
PPAR gamma	+	0.7193	71.93%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9770	97.70%

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	99.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.04%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	84.85%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.40%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.73%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.97%	91.38%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.00%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.78%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.30%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590838
• LOTUS: LTS0003193
• wikiData: Q104200744