Nonactic acid-trihomononactic acid dilactone

Details

• Internal ID: 18b5911c-c075-4b8a-a065-585ac5a5dc9a
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,2S,5S,6R,7S,10R,11S,14R,16R)-2,6,11,14-tetramethyl-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
• SMILES (Canonical): CCCC1C(C2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)O1)C)C)C)C
• SMILES (Isomeric): CCC[C@H]1[C@@H]([C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O1)C)C)C)C
• InChI: InChI=1S/C23H38O6/c1-6-7-18-14(3)19-10-11-21(28-19)16(5)22(24)26-13(2)12-17-8-9-20(27-17)15(4)23(25)29-18/h13-21H,6-12H2,1-5H3/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1
• InChI Key: TUEIVMZOUQSYJA-XFHAOOBSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₆
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.26683893 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9756	97.56%
Caco-2	+	0.6385	63.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6069	60.69%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5537	55.37%
P-glycoprotein inhibitior	+	0.6664	66.64%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5233	52.33%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.8886	88.86%
CYP2C19 inhibition	-	0.8289	82.89%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.7766	77.66%
CYP2C8 inhibition	-	0.8591	85.91%
CYP inhibitory promiscuity	-	0.9762	97.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6982	69.82%
Eye corrosion	-	0.9471	94.71%
Eye irritation	-	0.8137	81.37%
Skin irritation	-	0.5666	56.66%
Skin corrosion	-	0.8368	83.68%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5348	53.48%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9011	90.11%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.7354	73.54%
Acute Oral Toxicity (c)	III	0.7421	74.21%
Estrogen receptor binding	+	0.8750	87.50%
Androgen receptor binding	+	0.5372	53.72%
Thyroid receptor binding	+	0.5935	59.35%
Glucocorticoid receptor binding	+	0.6851	68.51%
Aromatase binding	+	0.5224	52.24%
PPAR gamma	+	0.5264	52.64%
Honey bee toxicity	-	0.8659	86.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9651	96.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	88.33%	95.72%
CHEMBL3401	O75469	Pregnane X receptor	84.44%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.70%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	82.31%	95.93%
CHEMBL2581	P07339	Cathepsin D	81.81%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.88%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11177351
• LOTUS: LTS0076820
• wikiData: Q105264691