2,5,11,14,20,23-Hexamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione

Details

• Internal ID: 8352049e-8768-436a-a4f9-37004d08a9bc
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 2,5,11,14,20,23-hexamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
• InChI: InChI=1S/C30H48O9/c1-16-13-22-7-10-26(37-22)20(5)29(32)35-18(3)15-24-9-12-27(39-24)21(6)30(33)36-17(2)14-23-8-11-25(38-23)19(4)28(31)34-16/h16-27H,7-15H2,1-6H3
• InChI Key: WYYHFYCQPHDAJE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₉
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.32983310 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9645	96.45%
Caco-2	-	0.6561	65.61%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6322	63.22%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9351	93.51%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8921	89.21%
P-glycoprotein inhibitior	+	0.6987	69.87%
P-glycoprotein substrate	-	0.7642	76.42%
CYP3A4 substrate	-	0.5548	55.48%
CYP2C9 substrate	+	0.6012	60.12%
CYP2D6 substrate	-	0.8619	86.19%
CYP3A4 inhibition	-	0.9144	91.44%
CYP2C9 inhibition	-	0.9240	92.40%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9535	95.35%
CYP1A2 inhibition	-	0.7543	75.43%
CYP2C8 inhibition	-	0.9812	98.12%
CYP inhibitory promiscuity	-	0.9914	99.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7079	70.79%
Eye corrosion	-	0.9230	92.30%
Eye irritation	-	0.8383	83.83%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.8121	81.21%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5890	58.90%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7949	79.49%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	+	0.7584	75.84%
Androgen receptor binding	+	0.5947	59.47%
Thyroid receptor binding	-	0.5084	50.84%
Glucocorticoid receptor binding	+	0.7576	75.76%
Aromatase binding	+	0.6311	63.11%
PPAR gamma	-	0.4926	49.26%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9393	93.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	90.46%	95.72%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.98%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.02%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.59%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.03%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.02%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73792574
• LOTUS: LTS0144089
• wikiData: Q104200758