Heterocornol H

Details

• Internal ID: ed81d4d1-3c64-4fa9-8c4f-60b636581106
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: (3S)-3-[(1R)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
• InChI: InChI=1S/C17H24O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6,8,12,17-19H,5,7,9-10H2,1-3H3/t12-,17+/m1/s1
• InChI Key: COPHMTADRKEOGE-PXAZEXFGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5683	56.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7994	79.94%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7058	70.58%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.7321	73.21%
CYP3A4 substrate	-	0.5086	50.86%
CYP2C9 substrate	-	0.7846	78.46%
CYP2D6 substrate	+	0.4253	42.53%
CYP3A4 inhibition	-	0.7323	73.23%
CYP2C9 inhibition	-	0.6062	60.62%
CYP2C19 inhibition	+	0.6075	60.75%
CYP2D6 inhibition	-	0.7836	78.36%
CYP1A2 inhibition	+	0.8120	81.20%
CYP2C8 inhibition	-	0.8347	83.47%
CYP inhibitory promiscuity	-	0.5348	53.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6684	66.84%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.7558	75.58%
Skin irritation	-	0.7710	77.10%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6412	64.12%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6401	64.01%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8058	80.58%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.5743	57.43%
Androgen receptor binding	+	0.6789	67.89%
Thyroid receptor binding	+	0.5161	51.61%
Glucocorticoid receptor binding	+	0.6046	60.46%
Aromatase binding	-	0.6035	60.35%
PPAR gamma	+	0.6188	61.88%
Honey bee toxicity	-	0.8844	88.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9665	96.65%

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	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.82%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.63%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.34%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.13%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.22%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.34%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.23%	80.96%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.02%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.98%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	81.79%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.87%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.14%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590839
• LOTUS: LTS0254366
• wikiData: Q104967196