[2-(Hydroxymethyl)-4-(6-methylhepta-2,5-dien-2-yl)-3-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl] acetate

Details

• Internal ID: 5813daf4-2d21-4457-b8f7-4752247160f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids
• IUPAC Name: [2-(hydroxymethyl)-4-(6-methylhepta-2,5-dien-2-yl)-3-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl] acetate
• InChI: InChI=1S/C22H32O4/c1-13(2)7-6-8-14(3)17-11-20(26-16(5)24)18(12-23)22(17)21-15(4)9-10-19(21)25/h7-10,15,17-18,20-23H,6,11-12H2,1-5H3
• InChI Key: WFGCKJINCFXINO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	+	0.5131	51.31%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9034	90.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.4914	49.14%
P-glycoprotein substrate	-	0.6392	63.92%
CYP3A4 substrate	+	0.6013	60.13%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.9096	90.96%
CYP3A4 inhibition	-	0.8271	82.71%
CYP2C9 inhibition	-	0.7172	71.72%
CYP2C19 inhibition	-	0.7324	73.24%
CYP2D6 inhibition	-	0.8597	85.97%
CYP1A2 inhibition	-	0.6992	69.92%
CYP2C8 inhibition	-	0.8745	87.45%
CYP inhibitory promiscuity	-	0.8267	82.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8150	81.50%
Carcinogenicity (trinary)	Non-required	0.7257	72.57%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.6981	69.81%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6605	66.05%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5823	58.23%
skin sensitisation	-	0.7847	78.47%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5871	58.71%
Acute Oral Toxicity (c)	III	0.4761	47.61%
Estrogen receptor binding	+	0.5859	58.59%
Androgen receptor binding	+	0.5209	52.09%
Thyroid receptor binding	-	0.6418	64.18%
Glucocorticoid receptor binding	+	0.7148	71.48%
Aromatase binding	-	0.7253	72.53%
PPAR gamma	-	0.5620	56.20%
Honey bee toxicity	-	0.8191	81.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	96.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.28%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.99%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	83.96%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	83.66%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.81%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.04%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.92%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052119
• LOTUS: LTS0150730
• wikiData: Q105303874