Cacospongionolide C

Details

• Internal ID: 7645ff10-9a55-49b9-9755-1d3ed2b0743b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one
• InChI: InChI=1S/C20H36O3/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18-14-19(21)23-20(18)22/h14-17,20,22H,5-13H2,1-4H3
• InChI Key: IRNGMDLJKPYZSX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₃
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.23
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• 2-Hydroxy-3-(4,8,12-trimethyltridecyl)-2H-furan-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.5242	52.42%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9008	90.08%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6594	65.94%
P-glycoprotein inhibitior	-	0.7843	78.43%
P-glycoprotein substrate	-	0.7078	70.78%
CYP3A4 substrate	-	0.5461	54.61%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.8967	89.67%
CYP3A4 inhibition	-	0.7383	73.83%
CYP2C9 inhibition	-	0.6814	68.14%
CYP2C19 inhibition	-	0.6365	63.65%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.5735	57.35%
CYP2C8 inhibition	-	0.9810	98.10%
CYP inhibitory promiscuity	-	0.7807	78.07%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6227	62.27%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.8211	82.11%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4218	42.18%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6300	63.00%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7286	72.86%
Acute Oral Toxicity (c)	III	0.5466	54.66%
Estrogen receptor binding	+	0.6375	63.75%
Androgen receptor binding	-	0.7629	76.29%
Thyroid receptor binding	+	0.7004	70.04%
Glucocorticoid receptor binding	+	0.5443	54.43%
Aromatase binding	-	0.5927	59.27%
PPAR gamma	+	0.5523	55.23%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.44%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.06%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.62%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.43%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.99%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.08%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.97%	89.63%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.32%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.19%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10245723
• LOTUS: LTS0096988
• wikiData: Q105118977