Ventiloquinone K

Details

• Internal ID: c68ad742-4f8e-40af-b06b-e92cdc334e65
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 6,10-dihydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
• SMILES (Canonical): CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O
• SMILES (Isomeric): CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O
• InChI: InChI=1S/C17H18O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h6-7,18,20H,5H2,1-4H3
• InChI Key: CYVPNPKVZHZTRD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL516573

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9523	95.23%
Caco-2	+	0.6467	64.67%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5987	59.87%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6231	62.31%
P-glycoprotein inhibitior	-	0.6635	66.35%
P-glycoprotein substrate	-	0.8527	85.27%
CYP3A4 substrate	+	0.5357	53.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.7660	76.60%
CYP2C9 inhibition	-	0.6763	67.63%
CYP2C19 inhibition	+	0.5128	51.28%
CYP2D6 inhibition	-	0.6628	66.28%
CYP1A2 inhibition	+	0.8353	83.53%
CYP2C8 inhibition	-	0.8747	87.47%
CYP inhibitory promiscuity	+	0.5345	53.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5345	53.45%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.6984	69.84%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	+	0.6418	64.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.6262	62.62%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8003	80.03%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6386	63.86%
Acute Oral Toxicity (c)	I	0.3701	37.01%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	-	0.6427	64.27%
Thyroid receptor binding	-	0.5206	52.06%
Glucocorticoid receptor binding	+	0.7410	74.10%
Aromatase binding	-	0.5563	55.63%
PPAR gamma	+	0.5928	59.28%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9408	94.08%

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	97.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.70%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.48%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.67%	92.68%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.07%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%

Plants that contains it

• Camellia sinensis
• Ventilago denticulata
• Ventilago leiocarpa

Cross-Links

• PubChem: 44584756
• NPASS: NPC237571
• LOTUS: LTS0099912
• wikiData: Q104253357