2,6,11,15-Tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione

Details

• Internal ID: 60d2b67f-a1fc-44f4-8ee6-a8ec5d084f43
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
• SMILES (Canonical): CCCC1C(C2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)CCC)C)C
• SMILES (Isomeric): CCCC1C(C2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1)C)C)CCC)C)C
• InChI: InChI=1S/C26H44O6/c1-7-9-19-15(3)21-11-13-24(29-21)18(6)26(28)32-20(10-8-2)16(4)22-12-14-23(30-22)17(5)25(27)31-19/h15-24H,7-14H2,1-6H3
• InChI Key: RYWMDDUILMBGEQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₆
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.31378912 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	+	0.5814	58.14%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5644	56.44%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7259	72.59%
P-glycoprotein inhibitior	+	0.7530	75.30%
P-glycoprotein substrate	-	0.8336	83.36%
CYP3A4 substrate	-	0.5686	56.86%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8747	87.47%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.8585	85.85%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.7798	77.98%
CYP2C8 inhibition	-	0.9589	95.89%
CYP inhibitory promiscuity	-	0.9781	97.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6706	67.06%
Eye corrosion	-	0.9393	93.93%
Eye irritation	-	0.7731	77.31%
Skin irritation	-	0.5567	55.67%
Skin corrosion	-	0.7208	72.08%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4542	45.42%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8704	87.04%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6793	67.93%
Acute Oral Toxicity (c)	III	0.7457	74.57%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.5410	54.10%
Thyroid receptor binding	+	0.5843	58.43%
Glucocorticoid receptor binding	+	0.6474	64.74%
Aromatase binding	+	0.5590	55.90%
PPAR gamma	+	0.6349	63.49%
Honey bee toxicity	-	0.9548	95.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9083	90.83%

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	96.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.53%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	82.53%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.33%	94.66%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73085320
• LOTUS: LTS0012329
• wikiData: Q104197074