flavaspidic acid-PB

Details

• Internal ID: 3e63546b-670c-4c09-86da-37ff2ef33ab2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethyl-6-propanoylcyclohexane-1,3,5-trione
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C(=C1O)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC)O)C)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C(=C1O)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC)O)C)O
• InChI: InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h12,16,26-28H,6-9H2,1-5H3
• InChI Key: YEVLHTFPUACDLE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

• CHEMBL213433
• BDBM50191684

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9709	97.09%
Caco-2	-	0.5271	52.71%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8927	89.27%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	-	0.3521	35.21%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7144	71.44%
P-glycoprotein inhibitior	-	0.5931	59.31%
P-glycoprotein substrate	-	0.6445	64.45%
CYP3A4 substrate	+	0.6038	60.38%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8311	83.11%
CYP3A4 inhibition	+	0.5091	50.91%
CYP2C9 inhibition	+	0.6481	64.81%
CYP2C19 inhibition	-	0.6157	61.57%
CYP2D6 inhibition	-	0.8135	81.35%
CYP1A2 inhibition	+	0.5374	53.74%
CYP2C8 inhibition	+	0.4460	44.60%
CYP inhibitory promiscuity	-	0.6099	60.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8277	82.77%
Carcinogenicity (trinary)	Non-required	0.6711	67.11%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.7313	73.13%
Skin irritation	-	0.7503	75.03%
Skin corrosion	-	0.8740	87.40%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7332	73.32%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6888	68.88%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5064	50.64%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7636	76.36%
Acute Oral Toxicity (c)	III	0.7143	71.43%
Estrogen receptor binding	+	0.8128	81.28%
Androgen receptor binding	+	0.5366	53.66%
Thyroid receptor binding	+	0.5730	57.30%
Glucocorticoid receptor binding	+	0.7903	79.03%
Aromatase binding	-	0.4880	48.80%
PPAR gamma	+	0.6369	63.69%
Honey bee toxicity	-	0.9427	94.27%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.09%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.41%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.20%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.36%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.01%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.54%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.05%	95.56%

Plants that contains it

• Dryopteris crassirhizoma

Cross-Links

• PubChem: 16046161
• NPASS: NPC278420