(7-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-11-yl) acetate

Details

• Internal ID: b75560df-d4d3-4e8a-94a7-54449b15b9cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (7-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-11-yl) acetate
• InChI: InChI=1S/C17H22O5/c1-9-5-7-13-11(3)17(20)22-16(13)15(21-12(4)18)10(2)6-8-14(9)19/h5,13-16,19H,2-3,6-8H2,1,4H3
• InChI Key: IUNWNPFOQLQMNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.5731	57.31%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9074	90.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	-	0.8484	84.84%
P-glycoprotein inhibitior	-	0.7420	74.20%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	+	0.5977	59.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8823	88.23%
CYP3A4 inhibition	-	0.8423	84.23%
CYP2C9 inhibition	-	0.8849	88.49%
CYP2C19 inhibition	-	0.8042	80.42%
CYP2D6 inhibition	-	0.9090	90.90%
CYP1A2 inhibition	-	0.5524	55.24%
CYP2C8 inhibition	-	0.7211	72.11%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6553	65.53%
Eye corrosion	-	0.9666	96.66%
Eye irritation	-	0.6588	65.88%
Skin irritation	-	0.5873	58.73%
Skin corrosion	-	0.8939	89.39%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5731	57.31%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.7653	76.53%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5281	52.81%
Acute Oral Toxicity (c)	III	0.4172	41.72%
Estrogen receptor binding	+	0.5582	55.82%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5894	58.94%
Glucocorticoid receptor binding	+	0.5857	58.57%
Aromatase binding	-	0.8119	81.19%
PPAR gamma	-	0.7120	71.20%
Honey bee toxicity	-	0.7456	74.56%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9451	94.51%

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	92.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.32%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.39%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.56%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.24%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.12%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.81%	97.09%

Plants that contains it

• Gonospermum gomerae

Cross-Links

• PubChem: 74397070
• LOTUS: LTS0030155
• wikiData: Q105120730