Onind

Details

• Internal ID: 8f6dc24a-23c0-4a14-a1e5-b00f8f7f3a9d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-[[3-[[2,6-dihydroxy-3,3-dimethyl-5-(2-methylpropanoyl)-4-oxocyclohexa-1,5-dien-1-yl]methyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
• SMILES (Canonical): CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O
• SMILES (Isomeric): CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O
• InChI: InChI=1S/C36H44O12/c1-13(2)23(37)20-27(41)16(11-18-29(43)21(24(38)14(3)4)33(47)35(7,8)31(18)45)26(40)17(28(20)42)12-19-30(44)22(25(39)15(5)6)34(48)36(9,10)32(19)46/h13-15,40-46H,11-12H2,1-10H3
• InChI Key: CRQJUGODOJJIRJ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₁₂
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.28327683 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.64
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

• Japonicin D
• 115538-77-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.8117	81.17%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8553	85.53%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.7373	73.73%
OATP1B3 inhibitior	+	0.8741	87.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8248	82.48%
P-glycoprotein inhibitior	+	0.6511	65.11%
P-glycoprotein substrate	-	0.8632	86.32%
CYP3A4 substrate	+	0.5252	52.52%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	+	0.8448	84.48%
CYP2C19 inhibition	+	0.7947	79.47%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	+	0.6025	60.25%
CYP2C8 inhibition	-	0.8662	86.62%
CYP inhibitory promiscuity	+	0.6781	67.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.7151	71.51%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.8037	80.37%
Skin irritation	-	0.7483	74.83%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8007	80.07%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	+	0.6298	62.98%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5939	59.39%
Acute Oral Toxicity (c)	III	0.6792	67.92%
Estrogen receptor binding	+	0.7823	78.23%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.6465	64.65%
Aromatase binding	+	0.6887	68.87%
PPAR gamma	+	0.6289	62.89%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9974	99.74%

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	98.02%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.20%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.76%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	82.94%	90.17%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 14057345
• NPASS: NPC288589