[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

Details

• Internal ID: 34116f9f-4ff8-4038-96df-9b2f20f7f3c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
• InChI: InChI=1S/C26H36O7/c1-15(2)13-23(31-18(5)27)25(32-19(6)28)22-14-30-26(33-20(7)29)24-17(4)10-8-9-16(3)11-12-21(22)24/h9,13-14,21,23-26H,4,8,10-12H2,1-3,5-7H3
• InChI Key: AKSALEFCWBDVLE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₇
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.24610348 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	-	0.5200	52.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6503	65.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.8921	89.21%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9434	94.34%
P-glycoprotein inhibitior	+	0.8509	85.09%
P-glycoprotein substrate	-	0.6780	67.80%
CYP3A4 substrate	+	0.6520	65.20%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.7154	71.54%
CYP2C9 inhibition	-	0.7454	74.54%
CYP2C19 inhibition	-	0.5619	56.19%
CYP2D6 inhibition	-	0.8979	89.79%
CYP1A2 inhibition	+	0.5279	52.79%
CYP2C8 inhibition	+	0.5719	57.19%
CYP inhibitory promiscuity	-	0.9048	90.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6875	68.75%
Eye corrosion	-	0.9439	94.39%
Eye irritation	-	0.8127	81.27%
Skin irritation	-	0.5865	58.65%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4570	45.70%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5276	52.76%
skin sensitisation	-	0.7012	70.12%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6446	64.46%
Acute Oral Toxicity (c)	III	0.5923	59.23%
Estrogen receptor binding	+	0.6926	69.26%
Androgen receptor binding	+	0.6129	61.29%
Thyroid receptor binding	-	0.4910	49.10%
Glucocorticoid receptor binding	+	0.8306	83.06%
Aromatase binding	-	0.6150	61.50%
PPAR gamma	+	0.6117	61.17%
Honey bee toxicity	-	0.7478	74.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9939	99.39%

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	96.14%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.47%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.93%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.66%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.65%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.10%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.51%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.92%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73815874
• LOTUS: LTS0034419
• wikiData: Q104913818