Phlebiachrysoic acid A

Details

• Internal ID: f81b3ada-1256-42f0-9080-48b23d7a309b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2E,7Z)-15-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadeca-2,7-dienoic acid
• InChI: InChI=1S/C22H30O6/c1-28-19-16-18(23)21(26)17(22(19)27)14-12-10-8-6-4-2-3-5-7-9-11-13-15-20(24)25/h3,5,13,15-16,26H,2,4,6-12,14H2,1H3,(H,24,25)/b5-3-,15-13+
• InChI Key: DSDOWUKLOBXSHI-QQPYNVQXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8808	88.08%
Caco-2	-	0.7531	75.31%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9254	92.54%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7122	71.22%
P-glycoprotein inhibitior	+	0.6776	67.76%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	+	0.5295	52.95%
CYP2C9 substrate	-	0.7808	78.08%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9621	96.21%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.8054	80.54%
CYP2D6 inhibition	-	0.8293	82.93%
CYP1A2 inhibition	-	0.8466	84.66%
CYP2C8 inhibition	-	0.6062	60.62%
CYP inhibitory promiscuity	-	0.9259	92.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8272	82.72%
Carcinogenicity (trinary)	Non-required	0.6841	68.41%
Eye corrosion	-	0.9513	95.13%
Eye irritation	-	0.7490	74.90%
Skin irritation	-	0.7270	72.70%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4251	42.51%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.7959	79.59%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5421	54.21%
Acute Oral Toxicity (c)	III	0.4967	49.67%
Estrogen receptor binding	+	0.7158	71.58%
Androgen receptor binding	+	0.7416	74.16%
Thyroid receptor binding	+	0.5300	53.00%
Glucocorticoid receptor binding	+	0.8241	82.41%
Aromatase binding	+	0.6478	64.78%
PPAR gamma	+	0.7318	73.18%
Honey bee toxicity	-	0.9352	93.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5424	54.24%
Fish aquatic toxicity	+	0.9594	95.94%

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	96.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.47%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.58%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.26%	92.68%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.97%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.62%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.36%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21635347
• LOTUS: LTS0190835
• wikiData: Q77370779