8-Methyloctahydrocoumarin

Details

• Internal ID: e31df9f3-0cf6-4803-88cd-5e961328679c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 8-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
• SMILES (Canonical): CC1CCCC2C1OC(=O)CC2
• SMILES (Isomeric): CC1CCCC2C1OC(=O)CC2
• InChI: InChI=1S/C10H16O2/c1-7-3-2-4-8-5-6-9(11)12-10(7)8/h7-8,10H,2-6H2,1H3
• InChI Key: PLUKUDPETUOLLD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• PLUKUDPETUOLLD-UHFFFAOYSA-N
• 8-Methyloctahydro-2H-chromen-2-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8394	83.94%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Plasma membrane	0.5702	57.02%
OATP2B1 inhibitior	-	0.8430	84.30%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9762	97.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9501	95.01%
P-glycoprotein substrate	-	0.9692	96.92%
CYP3A4 substrate	-	0.5786	57.86%
CYP2C9 substrate	-	0.5827	58.27%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	-	0.9014	90.14%
CYP2C19 inhibition	-	0.6195	61.95%
CYP2D6 inhibition	-	0.9685	96.85%
CYP1A2 inhibition	+	0.5816	58.16%
CYP2C8 inhibition	-	0.9841	98.41%
CYP inhibitory promiscuity	-	0.9686	96.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.7561	75.61%
Eye irritation	+	0.6910	69.10%
Skin irritation	+	0.5888	58.88%
Skin corrosion	-	0.8434	84.34%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6171	61.71%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.6169	61.69%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5575	55.75%
Acute Oral Toxicity (c)	III	0.8322	83.22%
Estrogen receptor binding	-	0.6934	69.34%
Androgen receptor binding	-	0.7143	71.43%
Thyroid receptor binding	-	0.8853	88.53%
Glucocorticoid receptor binding	-	0.8932	89.32%
Aromatase binding	-	0.8888	88.88%
PPAR gamma	-	0.8330	83.30%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.8335	83.35%

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	91.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.53%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	81.64%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.17%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.12%	100.00%

Plants that contains it

• Polygonum perfoliatum

Cross-Links

• PubChem: 565323
• NPASS: NPC51415
• LOTUS: LTS0218127
• wikiData: Q105211236