[5-(7-Acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate

Details

• Internal ID: b1f7d673-f7c0-472e-939f-3d4d67218ce8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [5-(7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
• InChI: InChI=1S/C24H38O4/c1-16(10-13-27-19(4)25)8-11-23(6)17(2)9-12-24(7)18(3)14-21(15-22(23)24)28-20(5)26/h10,14,17,21-22H,8-9,11-13,15H2,1-7H3
• InChI Key: XSBZWZZHWOYWQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 4
• 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	+	0.9946	99.46%
Caco-2	+	0.6294	62.94%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8677	86.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7888	78.88%
P-glycoprotein inhibitior	+	0.7233	72.33%
P-glycoprotein substrate	-	0.7465	74.65%
CYP3A4 substrate	+	0.6546	65.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.7131	71.31%
CYP2C9 inhibition	-	0.8846	88.46%
CYP2C19 inhibition	-	0.8573	85.73%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.8782	87.82%
CYP2C8 inhibition	+	0.5055	50.55%
CYP inhibitory promiscuity	-	0.7588	75.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5870	58.70%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.5695	56.95%
Skin corrosion	-	0.9851	98.51%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7433	74.33%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5799	57.99%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7065	70.65%
Acute Oral Toxicity (c)	III	0.7768	77.68%
Estrogen receptor binding	+	0.6739	67.39%
Androgen receptor binding	+	0.5274	52.74%
Thyroid receptor binding	+	0.6247	62.47%
Glucocorticoid receptor binding	+	0.7352	73.52%
Aromatase binding	+	0.6426	64.26%
PPAR gamma	+	0.6675	66.75%
Honey bee toxicity	-	0.7816	78.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.64%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.94%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.26%	95.50%

Plants that contains it

• Baccharis boliviensis

Cross-Links

• PubChem: 163016244
• LOTUS: LTS0007350
• wikiData: Q105340933