Heterocornol E

Details

• Internal ID: 9f08bed5-b3cc-48fa-8952-7a71491f9a9e
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (1S,10R,11S)-11-methyl-12,13-dioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-trien-3-ol
• SMILES (Canonical): CC1C2CCC3=C(C(O1)O2)C(=CC=C3)O
• SMILES (Isomeric): C[C@H]1[C@H]2CCC3=C([C@@H](O1)O2)C(=CC=C3)O
• InChI: InChI=1S/C12H14O3/c1-7-10-6-5-8-3-2-4-9(13)11(8)12(14-7)15-10/h2-4,7,10,12-13H,5-6H2,1H3/t7-,10+,12-/m0/s1
• InChI Key: ORAZICTVJWVQCF-KOLSJAJHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.7032	70.32%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6292	62.92%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9713	97.13%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	-	0.8317	83.17%
CYP3A4 substrate	-	0.5313	53.13%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6859	68.59%
CYP3A4 inhibition	-	0.9763	97.63%
CYP2C9 inhibition	-	0.8480	84.80%
CYP2C19 inhibition	-	0.6879	68.79%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	+	0.6088	60.88%
CYP2C8 inhibition	-	0.7408	74.08%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.3776	37.76%
Eye corrosion	-	0.9493	94.93%
Eye irritation	-	0.6513	65.13%
Skin irritation	+	0.4945	49.45%
Skin corrosion	-	0.8116	81.16%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5796	57.96%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7088	70.88%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6723	67.23%
Acute Oral Toxicity (c)	III	0.5176	51.76%
Estrogen receptor binding	-	0.7001	70.01%
Androgen receptor binding	+	0.5613	56.13%
Thyroid receptor binding	-	0.7528	75.28%
Glucocorticoid receptor binding	-	0.8674	86.74%
Aromatase binding	-	0.9151	91.51%
PPAR gamma	-	0.5235	52.35%
Honey bee toxicity	-	0.9610	96.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.3782	37.82%

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	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.98%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	89.57%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.57%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.96%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	80.88%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590848
• LOTUS: LTS0102314
• wikiData: Q105197363