Amphidinoketide I

Details

• Internal ID: 16f38b27-5fc1-4933-8286-e8170b420f79
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (9R,12R,15S)-2,9,12,15-tetramethylicosa-2,19-diene-4,7,10,13-tetrone
• SMILES (Canonical): CC(CCCC=C)CC(=O)C(C)CC(=O)C(C)CC(=O)CCC(=O)C=C(C)C
• SMILES (Isomeric): C[C@@H](CCCC=C)CC(=O)[C@H](C)CC(=O)[C@H](C)CC(=O)CCC(=O)C=C(C)C
• InChI: InChI=1S/C24H38O4/c1-7-8-9-10-18(4)14-23(27)20(6)16-24(28)19(5)15-22(26)12-11-21(25)13-17(2)3/h7,13,18-20H,1,8-12,14-16H2,2-6H3/t18-,19+,20+/m0/s1
• InChI Key: VDQWQEZDNGORHV-XUVXKRRUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• DTXSID701037245
• 162413-57-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	+	0.5158	51.58%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6011	60.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7519	75.19%
P-glycoprotein inhibitior	+	0.5744	57.44%
P-glycoprotein substrate	-	0.6466	64.66%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.8132	81.32%
CYP2C9 inhibition	-	0.8144	81.44%
CYP2C19 inhibition	-	0.8442	84.42%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	-	0.6999	69.99%
CYP2C8 inhibition	-	0.8741	87.41%
CYP inhibitory promiscuity	-	0.8582	85.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5923	59.23%
Carcinogenicity (trinary)	Non-required	0.6904	69.04%
Eye corrosion	-	0.6909	69.09%
Eye irritation	-	0.8457	84.57%
Skin irritation	+	0.6046	60.46%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6496	64.96%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.6523	65.23%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6239	62.39%
Acute Oral Toxicity (c)	III	0.7810	78.10%
Estrogen receptor binding	+	0.7308	73.08%
Androgen receptor binding	-	0.5078	50.78%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	-	0.6488	64.88%
PPAR gamma	+	0.5986	59.86%
Honey bee toxicity	-	0.8397	83.97%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9862	98.62%

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	93.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.09%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.80%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.50%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.39%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.37%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.02%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.28%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11014645
• LOTUS: LTS0064533
• wikiData: Q105284331