CID 23513013

Details

• Internal ID: 13a6cc78-2a31-4739-b622-a65b7ed9639d
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one
• SMILES (Canonical): CC1=C2C(COC2=O)COP(=O)(O1)OC
• SMILES (Isomeric): CC1=C2C(COC2=O)COP(=O)(O1)OC
• InChI: InChI=1S/C8H11O6P/c1-5-7-6(3-12-8(7)9)4-13-15(10,11-2)14-5/h6H,3-4H2,1-2H3
• InChI Key: OMPQJMDGDAAXPE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₁O₆P
• Molecular Weight: 234.14 g/mol
• Exact Mass: 234.02932506 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3-methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-furo[3,4-e][1,3,2]dioxaphosphepin-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9632	96.32%
Caco-2	-	0.6056	60.56%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6109	61.09%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8364	83.64%
P-glycoprotein inhibitior	-	0.9318	93.18%
P-glycoprotein substrate	-	0.8568	85.68%
CYP3A4 substrate	+	0.5250	52.50%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.7843	78.43%
CYP2C9 inhibition	-	0.7520	75.20%
CYP2C19 inhibition	-	0.6828	68.28%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	-	0.6685	66.85%
CYP2C8 inhibition	-	0.8862	88.62%
CYP inhibitory promiscuity	-	0.8415	84.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4427	44.27%
Eye corrosion	-	0.9224	92.24%
Eye irritation	+	0.7891	78.91%
Skin irritation	-	0.7471	74.71%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6975	69.75%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7955	79.55%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7461	74.61%
Acute Oral Toxicity (c)	II	0.3985	39.85%
Estrogen receptor binding	-	0.6999	69.99%
Androgen receptor binding	+	0.7851	78.51%
Thyroid receptor binding	-	0.7743	77.43%
Glucocorticoid receptor binding	-	0.7369	73.69%
Aromatase binding	-	0.5892	58.92%
PPAR gamma	-	0.5518	55.18%
Honey bee toxicity	-	0.7797	77.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9016	90.16%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	40 nM; 35 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.95%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.44%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23513013
• LOTUS: LTS0158975
• wikiData: Q104193515