Nuiapolide

Details

• Internal ID: ec5afdf3-0bd9-4934-a9b7-85fccd88c17d
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
• InChI: InChI=1S/C44H84O11/c1-32-13-5-26-39(51)30-40(52)27-11-24-37(49)22-9-20-35(47)18-7-16-33(45)14-6-15-34(46)17-8-19-36(48)21-10-23-38(50)25-12-28-41(53)31-42(44(2,3)4)55-43(54)29-32/h29,33-42,45-53H,5-28,30-31H2,1-4H3
• InChI Key: KOLKKRHAEDKYEF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₈₄O₁₁
• Molecular Weight: 789.10 g/mol
• Exact Mass: 788.60136349 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.29
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 0

Synonyms

• DTXSID801046277
• 40-tert-butyl-8,10,14,18,22,26,30,34,38-nonahydroxy-4-methyl-1-oxacyclotetracont-3-en-2-one
• RefChem:166956
• DTXCID901528731
• CHEBI:213682

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9362	93.62%
Caco-2	-	0.8377	83.77%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6533	65.33%
OATP2B1 inhibitior	-	0.5651	56.51%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.8938	89.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4543	45.43%
P-glycoprotein inhibitior	+	0.6887	68.87%
P-glycoprotein substrate	-	0.8168	81.68%
CYP3A4 substrate	+	0.5536	55.36%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8988	89.88%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.7242	72.42%
CYP2C19 inhibition	-	0.6725	67.25%
CYP2D6 inhibition	-	0.9487	94.87%
CYP1A2 inhibition	-	0.7108	71.08%
CYP2C8 inhibition	-	0.9275	92.75%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6446	64.46%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.8928	89.28%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4177	41.77%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6834	68.34%
skin sensitisation	-	0.6435	64.35%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4587	45.87%
Acute Oral Toxicity (c)	III	0.4649	46.49%
Estrogen receptor binding	+	0.7616	76.16%
Androgen receptor binding	-	0.6332	63.32%
Thyroid receptor binding	-	0.5949	59.49%
Glucocorticoid receptor binding	+	0.5584	55.84%
Aromatase binding	+	0.6075	60.75%
PPAR gamma	+	0.6061	60.61%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9264	92.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	92.57%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.39%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.10%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.94%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.69%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.24%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.00%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683773
• LOTUS: LTS0205490
• wikiData: Q105143867