Cylindrolactone B

Details

• Internal ID: e295b422-17cf-4735-b03e-06ca21e6b458
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (5R,10S)-5-methoxy-10-methyloxecane-2,7-dione
• SMILES (Canonical): CC1CCC(=O)CC(CCC(=O)O1)OC
• SMILES (Isomeric): C[C@H]1CCC(=O)C[C@@H](CCC(=O)O1)OC
• InChI: InChI=1S/C11H18O4/c1-8-3-4-9(12)7-10(14-2)5-6-11(13)15-8/h8,10H,3-7H2,1-2H3/t8-,10+/m0/s1
• InChI Key: LZMPXUPAQWKNKZ-WCBMZHEXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.8485	84.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	0.8420	84.20%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8961	89.61%
P-glycoprotein inhibitior	-	0.9298	92.98%
P-glycoprotein substrate	-	0.9104	91.04%
CYP3A4 substrate	-	0.5719	57.19%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.8315	83.15%
CYP2C9 inhibition	-	0.8982	89.82%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6568	65.68%
CYP2C8 inhibition	-	0.9516	95.16%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7589	75.89%
Eye corrosion	-	0.7621	76.21%
Eye irritation	+	0.7196	71.96%
Skin irritation	-	0.7527	75.27%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4251	42.51%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6782	67.82%
skin sensitisation	-	0.9345	93.45%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5538	55.38%
Acute Oral Toxicity (c)	III	0.6971	69.71%
Estrogen receptor binding	-	0.8128	81.28%
Androgen receptor binding	-	0.7452	74.52%
Thyroid receptor binding	-	0.8363	83.63%
Glucocorticoid receptor binding	-	0.8741	87.41%
Aromatase binding	-	0.8944	89.44%
PPAR gamma	-	0.7558	75.58%
Honey bee toxicity	-	0.8800	88.00%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8293	82.93%

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	90.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.36%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.82%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.58%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.20%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684068
• LOTUS: LTS0116226
• wikiData: Q105159993