Insuetolide C

Details

• Internal ID: 42970a60-36bd-44b8-93de-6553c00ada16
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,4R,10S,11S,15S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricosa-8,16-diene-7,14,18-trione
• InChI: InChI=1S/C25H30O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23?,24-,25?/m0/s1
• InChI Key: FJUKORDKRQJGNE-XZEHWELISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₆
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20423867 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 6
• 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	+	0.9881	98.81%
Caco-2	+	0.5825	58.25%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8522	85.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8466	84.66%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.7610	76.10%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	-	0.5690	56.90%
CYP3A4 substrate	+	0.6682	66.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.8515	85.15%
CYP2C19 inhibition	-	0.9227	92.27%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.7666	76.66%
CYP2C8 inhibition	+	0.5934	59.34%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4870	48.70%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.5543	55.43%
Skin corrosion	-	0.8991	89.91%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6903	69.03%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5518	55.18%
skin sensitisation	-	0.8264	82.64%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.5706	57.06%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	+	0.7261	72.61%
Glucocorticoid receptor binding	+	0.8318	83.18%
Aromatase binding	+	0.8341	83.41%
PPAR gamma	-	0.4918	49.18%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9918	99.18%

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	94.41%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	94.29%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.28%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.87%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.77%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.14%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.74%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.09%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.68%	96.77%
CHEMBL220	P22303	Acetylcholinesterase	83.23%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.14%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	80.38%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584109
• LOTUS: LTS0097804
• wikiData: Q77279791