CID 137796342

Details

• Internal ID: 8e64ece4-3d42-4361-a516-0e4049491c22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (9-hydroxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
• InChI: InChI=1S/C17H22O5/c1-10-4-6-13-14(9-21-12(3)18)17(20)22-16(13)8-11(2)15(19)7-5-10/h5,8,15-16,19H,4,6-7,9H2,1-3H3
• InChI Key: DSMOADJYFRMMKC-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: 0.70
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• (9-hydroxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7797	77.97%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7744	77.44%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9137	91.37%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.4733	47.33%
P-glycoprotein inhibitior	-	0.6993	69.93%
P-glycoprotein substrate	-	0.8140	81.40%
CYP3A4 substrate	+	0.5813	58.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8936	89.36%
CYP3A4 inhibition	-	0.6347	63.47%
CYP2C9 inhibition	-	0.8590	85.90%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7455	74.55%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.8087	80.87%
Skin irritation	-	0.5260	52.60%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7531	75.31%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5662	56.62%
skin sensitisation	-	0.8740	87.40%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.7772	77.72%
Acute Oral Toxicity (c)	III	0.5261	52.61%
Estrogen receptor binding	-	0.7193	71.93%
Androgen receptor binding	-	0.6004	60.04%
Thyroid receptor binding	-	0.5521	55.21%
Glucocorticoid receptor binding	+	0.6900	69.00%
Aromatase binding	-	0.7398	73.98%
PPAR gamma	-	0.5554	55.54%
Honey bee toxicity	-	0.8264	82.64%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.37%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.18%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.53%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.25%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.12%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.82%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.27%	97.21%

Plants that contains it

• Achillea collina
• Artemisia myriantha
• Rennera eenii

Cross-Links

• PubChem: 137796342
• LOTUS: LTS0174933
• wikiData: Q104987898