Heterocornol F

Details

• Internal ID: cd0e2261-fc3a-4107-b8f1-958eef6ea924
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-[(3R,4R)-3,4-dihydroxypentyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC(C(CCC1=C(C=CC(=C1C=O)O)CC=C(C)C)O)O
• SMILES (Isomeric): C[C@H]([C@@H](CCC1=C(C=CC(=C1C=O)O)CC=C(C)C)O)O
• InChI: InChI=1S/C17H24O4/c1-11(2)4-5-13-6-8-17(21)15(10-18)14(13)7-9-16(20)12(3)19/h4,6,8,10,12,16,19-21H,5,7,9H2,1-3H3/t12-,16-/m1/s1
• InChI Key: BQDXBSDLPLUMFS-MLGOLLRUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	-	0.6136	61.36%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8769	87.69%
OATP2B1 inhibitior	-	0.8522	85.22%
OATP1B1 inhibitior	+	0.8681	86.81%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5624	56.24%
P-glycoprotein inhibitior	-	0.8975	89.75%
P-glycoprotein substrate	-	0.7367	73.67%
CYP3A4 substrate	-	0.5588	55.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8003	80.03%
CYP3A4 inhibition	-	0.6074	60.74%
CYP2C9 inhibition	-	0.6007	60.07%
CYP2C19 inhibition	+	0.5904	59.04%
CYP2D6 inhibition	-	0.8125	81.25%
CYP1A2 inhibition	+	0.6158	61.58%
CYP2C8 inhibition	-	0.9186	91.86%
CYP inhibitory promiscuity	-	0.8363	83.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7091	70.91%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.6291	62.91%
Skin irritation	-	0.6354	63.54%
Skin corrosion	-	0.9299	92.99%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5327	53.27%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5288	52.88%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5234	52.34%
Acute Oral Toxicity (c)	III	0.6075	60.75%
Estrogen receptor binding	+	0.5511	55.11%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.6277	62.77%
Glucocorticoid receptor binding	+	0.7041	70.41%
Aromatase binding	-	0.5193	51.93%
PPAR gamma	+	0.8098	80.98%
Honey bee toxicity	-	0.8772	87.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.35%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.53%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.94%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.22%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.43%	96.12%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.16%	96.37%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590837
• LOTUS: LTS0195963
• wikiData: Q104944282