(4S,4aR,7E,10E,11aR)-7-methyl-4-(4-methylpent-3-enyl)-1-oxo-4,4a,5,6,9,11a-hexahydro-3H-cyclonona[c]pyran-11-carbaldehyde

Details

• Internal ID: 49c8846f-1bb3-4891-aaa5-6e5d74abf174
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4S,4aR,7E,10E,11aR)-7-methyl-4-(4-methylpent-3-enyl)-1-oxo-4,4a,5,6,9,11a-hexahydro-3H-cyclonona[c]pyran-11-carbaldehyde
• InChI: InChI=1S/C20H28O3/c1-14(2)6-4-9-17-13-23-20(22)19-16(12-21)8-5-7-15(3)10-11-18(17)19/h6-8,12,17-19H,4-5,9-11,13H2,1-3H3/b15-7+,16-8-/t17-,18-,19+/m1/s1
• InChI Key: JFACUMNXUGJAEQ-LWLNOYQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8996	89.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8787	87.87%
P-glycoprotein inhibitior	+	0.5996	59.96%
P-glycoprotein substrate	-	0.6498	64.98%
CYP3A4 substrate	+	0.5702	57.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8975	89.75%
CYP3A4 inhibition	-	0.9005	90.05%
CYP2C9 inhibition	-	0.6667	66.67%
CYP2C19 inhibition	-	0.6464	64.64%
CYP2D6 inhibition	-	0.8532	85.32%
CYP1A2 inhibition	+	0.5980	59.80%
CYP2C8 inhibition	-	0.7625	76.25%
CYP inhibitory promiscuity	-	0.8918	89.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6726	67.26%
Eye corrosion	-	0.9260	92.60%
Eye irritation	-	0.9169	91.69%
Skin irritation	-	0.6356	63.56%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7140	71.40%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.5789	57.89%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6098	60.98%
Acute Oral Toxicity (c)	III	0.6308	63.08%
Estrogen receptor binding	-	0.4917	49.17%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.6214	62.14%
Aromatase binding	-	0.8029	80.29%
PPAR gamma	+	0.5949	59.49%
Honey bee toxicity	-	0.8790	87.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.40%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.16%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.93%	83.57%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.45%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.96%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21726356
• LOTUS: LTS0255526
• wikiData: Q105126553