(4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one

Details

• Internal ID: 0f261992-f5dd-48bf-ae5e-27e48c2f69b1
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4S,4aS,7E,11aR)-7-methyl-11-methylidene-4-[(Z)-pent-3-enyl]-1,4,4a,5,6,9,10,11a-octahydrocyclonona[c]pyran-3-one
• InChI: InChI=1S/C19H28O2/c1-4-5-6-10-17-16-12-11-14(2)8-7-9-15(3)18(16)13-21-19(17)20/h4-5,8,16-18H,3,6-7,9-13H2,1-2H3/b5-4-,14-8+/t16-,17+,18+/m1/s1
• InChI Key: GKABKNNFQVJNPO-YPLLGKAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.82
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.8412	84.12%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4658	46.58%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8749	87.49%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8728	87.28%
P-glycoprotein inhibitior	-	0.7122	71.22%
P-glycoprotein substrate	-	0.7701	77.01%
CYP3A4 substrate	+	0.5643	56.43%
CYP2C9 substrate	-	0.8337	83.37%
CYP2D6 substrate	-	0.8514	85.14%
CYP3A4 inhibition	-	0.7583	75.83%
CYP2C9 inhibition	-	0.8678	86.78%
CYP2C19 inhibition	-	0.6537	65.37%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	+	0.6837	68.37%
CYP2C8 inhibition	-	0.6425	64.25%
CYP inhibitory promiscuity	-	0.8406	84.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9012	90.12%
Eye irritation	-	0.7760	77.60%
Skin irritation	-	0.5947	59.47%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5683	56.83%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5267	52.67%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6394	63.94%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	-	0.5974	59.74%
Androgen receptor binding	+	0.7686	76.86%
Thyroid receptor binding	-	0.5935	59.35%
Glucocorticoid receptor binding	+	0.6985	69.85%
Aromatase binding	-	0.8510	85.10%
PPAR gamma	-	0.5328	53.28%
Honey bee toxicity	-	0.8684	86.84%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	95.67%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.28%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.95%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.28%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.71%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.97%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.26%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.11%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163017165
• LOTUS: LTS0176033
• wikiData: Q105009696