Heterocornol B

Details

• Internal ID: b4f9f668-5681-448d-b193-18e0a8f6447d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamyl alcohols
• IUPAC Name: 2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-hydroxybenzaldehyde
• SMILES (Canonical): CCCC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O
• SMILES (Isomeric): CCC[C@@H]([C@@H](/C=C/C1=C(C(=CC=C1)O)C=O)O)O
• InChI: InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h3,5-9,13-14,16-18H,2,4H2,1H3/b8-7+/t13-,14+/m0/s1
• InChI Key: FQVVYSGJJLYYAS-JYASZMECSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.74
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9755	97.55%
Caco-2	-	0.5371	53.71%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8668	86.68%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9009	90.09%
P-glycoprotein inhibitior	-	0.9502	95.02%
P-glycoprotein substrate	-	0.7509	75.09%
CYP3A4 substrate	-	0.5774	57.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.7410	74.10%
CYP2C9 inhibition	-	0.8165	81.65%
CYP2C19 inhibition	-	0.7763	77.63%
CYP2D6 inhibition	-	0.8505	85.05%
CYP1A2 inhibition	+	0.6211	62.11%
CYP2C8 inhibition	-	0.8565	85.65%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6316	63.16%
Eye corrosion	-	0.9559	95.59%
Eye irritation	-	0.6306	63.06%
Skin irritation	+	0.5145	51.45%
Skin corrosion	-	0.7280	72.80%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6922	69.22%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.6967	69.67%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5853	58.53%
Acute Oral Toxicity (c)	III	0.7291	72.91%
Estrogen receptor binding	-	0.4781	47.81%
Androgen receptor binding	-	0.7370	73.70%
Thyroid receptor binding	+	0.5308	53.08%
Glucocorticoid receptor binding	-	0.7089	70.89%
Aromatase binding	-	0.6250	62.50%
PPAR gamma	+	0.7922	79.22%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9468	94.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.88%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.12%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.69%	93.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.66%	98.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.50%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.71%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590845
• LOTUS: LTS0086638
• wikiData: Q104999927