Pseudoalteromone A

Details

• Internal ID: 3c90f4a9-dcb7-4a13-860d-50d0f251657e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,3-dimethoxy-5-methyl-6-(3-methyl-7-oxooct-2-enyl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCCC(=O)C
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCCC(=O)C
• InChI: InChI=1S/C18H24O5/c1-11(7-6-8-12(2)19)9-10-14-13(3)15(20)17(22-4)18(23-5)16(14)21/h9H,6-8,10H2,1-5H3
• InChI Key: MALZBBXUOWKWND-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.8711	87.11%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8444	84.44%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9584	95.84%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7601	76.01%
P-glycoprotein inhibitior	-	0.6798	67.98%
P-glycoprotein substrate	-	0.8575	85.75%
CYP3A4 substrate	-	0.5191	51.91%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.7906	79.06%
CYP2C9 inhibition	-	0.9428	94.28%
CYP2C19 inhibition	-	0.6841	68.41%
CYP2D6 inhibition	-	0.9016	90.16%
CYP1A2 inhibition	-	0.8318	83.18%
CYP2C8 inhibition	-	0.8893	88.93%
CYP inhibitory promiscuity	-	0.8978	89.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7914	79.14%
Carcinogenicity (trinary)	Non-required	0.6536	65.36%
Eye corrosion	-	0.9685	96.85%
Eye irritation	-	0.7331	73.31%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.9878	98.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3721	37.21%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5954	59.54%
skin sensitisation	-	0.8151	81.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5719	57.19%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5635	56.35%
Acute Oral Toxicity (c)	III	0.6301	63.01%
Estrogen receptor binding	-	0.5471	54.71%
Androgen receptor binding	-	0.5882	58.82%
Thyroid receptor binding	-	0.5765	57.65%
Glucocorticoid receptor binding	+	0.6800	68.00%
Aromatase binding	-	0.5338	53.38%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.91%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.38%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.05%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76450517
• LOTUS: LTS0004667
• wikiData: Q77568520