[5-Acetyloxy-3-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate

Details

• Internal ID: 4667f721-9b39-4aa6-9ca5-960999e47d6f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
• IUPAC Name: [5-acetyloxy-3-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate
• InChI: InChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)19-12-22(29-18(6)26)20(13-28-17(5)25)24(19)23-16(4)10-11-21(23)27/h8-11,16,19-20,22-24H,7,12-13H2,1-6H3
• InChI Key: HFGVWWLMUPWMCM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.43
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.5927	59.27%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8992	89.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8386	83.86%
P-glycoprotein inhibitior	+	0.7719	77.19%
P-glycoprotein substrate	-	0.6100	61.00%
CYP3A4 substrate	+	0.6201	62.01%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.9082	90.82%
CYP3A4 inhibition	-	0.9161	91.61%
CYP2C9 inhibition	-	0.7279	72.79%
CYP2C19 inhibition	-	0.6908	69.08%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.7477	74.77%
CYP2C8 inhibition	-	0.8147	81.47%
CYP inhibitory promiscuity	-	0.7470	74.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.6617	66.17%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.8959	89.59%
Skin irritation	-	0.7214	72.14%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6527	65.27%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7228	72.28%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4946	49.46%
Acute Oral Toxicity (c)	III	0.5064	50.64%
Estrogen receptor binding	+	0.7059	70.59%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5572	55.72%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	-	0.6198	61.98%
PPAR gamma	-	0.4866	48.66%
Honey bee toxicity	-	0.7788	77.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9940	99.40%

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	96.53%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.25%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.63%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.51%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	83.31%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.25%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72729200
• LOTUS: LTS0095196
• wikiData: Q105027323