Vaccinal A

Details

• Internal ID: 41bf63ea-ab18-459c-97bf-7a5bc29b9fd9
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 2,6-dihydroxy-5-methylnaphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=C(C=CC2=C1C=CC(=C2C=O)O)O
• SMILES (Isomeric): CC1=C(C=CC2=C1C=CC(=C2C=O)O)O
• InChI: InChI=1S/C12H10O3/c1-7-8-2-5-12(15)10(6-13)9(8)3-4-11(7)14/h2-6,14-15H,1H3
• InChI Key: JKVPWQOUULMEEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃
• Molecular Weight: 202.21 g/mol
• Exact Mass: 202.062994177 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7844	78.44%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8843	88.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8855	88.55%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8561	85.61%
P-glycoprotein inhibitior	-	0.9676	96.76%
P-glycoprotein substrate	-	0.9691	96.91%
CYP3A4 substrate	-	0.6823	68.23%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.8821	88.21%
CYP2C9 inhibition	+	0.8120	81.20%
CYP2C19 inhibition	+	0.7439	74.39%
CYP2D6 inhibition	-	0.8939	89.39%
CYP1A2 inhibition	+	0.9712	97.12%
CYP2C8 inhibition	-	0.8961	89.61%
CYP inhibitory promiscuity	+	0.5419	54.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.4826	48.26%
Eye corrosion	-	0.9811	98.11%
Eye irritation	+	0.9959	99.59%
Skin irritation	+	0.8323	83.23%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8211	82.11%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.5776	57.76%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5828	58.28%
Acute Oral Toxicity (c)	III	0.7249	72.49%
Estrogen receptor binding	+	0.7558	75.58%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	+	0.5526	55.26%
Glucocorticoid receptor binding	+	0.6807	68.07%
Aromatase binding	-	0.7369	73.69%
PPAR gamma	-	0.4836	48.36%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9791	97.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.11%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.46%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.37%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.37%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.16%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.13%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.43%	90.24%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.64%	80.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101890379
• LOTUS: LTS0168775
• wikiData: Q77309707