Heterocornol A

Details

• Internal ID: df51d3fb-32e7-48db-bf2d-15db279f39a1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-[(3R,4R)-3,4-dihydroxypentyl]-6-hydroxybenzaldehyde
• InChI: InChI=1S/C12H16O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-4,7-8,11,14-16H,5-6H2,1H3/t8-,11-/m1/s1
• InChI Key: AVCULLXNARTUHA-LDYMZIIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	+	0.5424	54.24%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8636	86.36%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9039	90.39%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9537	95.37%
BSEP inhibitior	-	0.9427	94.27%
P-glycoprotein inhibitior	-	0.9841	98.41%
P-glycoprotein substrate	-	0.7770	77.70%
CYP3A4 substrate	-	0.5843	58.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7900	79.00%
CYP3A4 inhibition	-	0.8811	88.11%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.6855	68.55%
CYP2C8 inhibition	-	0.9472	94.72%
CYP inhibitory promiscuity	-	0.9342	93.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6732	67.32%
Eye corrosion	-	0.9611	96.11%
Eye irritation	+	0.6116	61.16%
Skin irritation	+	0.6597	65.97%
Skin corrosion	-	0.6455	64.55%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8001	80.01%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	+	0.6118	61.18%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6092	60.92%
Acute Oral Toxicity (c)	III	0.7886	78.86%
Estrogen receptor binding	-	0.6719	67.19%
Androgen receptor binding	-	0.5990	59.90%
Thyroid receptor binding	-	0.5391	53.91%
Glucocorticoid receptor binding	-	0.6168	61.68%
Aromatase binding	-	0.8334	83.34%
PPAR gamma	-	0.5190	51.90%
Honey bee toxicity	-	0.9422	94.22%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.8310	83.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.46%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.12%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.41%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.16%	94.75%
CHEMBL1907	P15144	Aminopeptidase N	83.09%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.09%	93.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.09%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL2535	P11166	Glucose transporter	81.78%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.66%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590844
• LOTUS: LTS0043463
• wikiData: Q104919320