(3aS,9R,10E,11aR)-9-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione

Details

• Internal ID: 001864b3-724c-4898-aa41-91d58085c3ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3aS,9R,10E,11aR)-9-hydroxy-10-methyl-3,6-dimethylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2,7-dione
• InChI: InChI=1S/C15H18O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11,13-14,17H,1,3-5,7H2,2H3/b9-6+/t11-,13+,14+/m0/s1
• InChI Key: AGPIUDYJZWWHMF-JYUDTVGNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.6235	62.35%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6523	65.23%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9382	93.82%
P-glycoprotein inhibitior	-	0.8866	88.66%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	+	0.5113	51.13%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.9443	94.43%
CYP2C19 inhibition	-	0.9115	91.15%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.5939	59.39%
CYP2C8 inhibition	-	0.8201	82.01%
CYP inhibitory promiscuity	-	0.9782	97.82%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9425	94.25%
Carcinogenicity (trinary)	Non-required	0.6198	61.98%
Eye corrosion	-	0.8954	89.54%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8913	89.13%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6047	60.47%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.8533	85.33%
skin sensitisation	-	0.7737	77.37%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5601	56.01%
Acute Oral Toxicity (c)	III	0.4985	49.85%
Estrogen receptor binding	+	0.6127	61.27%
Androgen receptor binding	-	0.5741	57.41%
Thyroid receptor binding	-	0.6857	68.57%
Glucocorticoid receptor binding	+	0.5908	59.08%
Aromatase binding	-	0.8544	85.44%
PPAR gamma	-	0.6243	62.43%
Honey bee toxicity	-	0.8845	88.45%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9628	96.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.07%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.49%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.54%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.27%	96.00%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 162888070
• LOTUS: LTS0217693
• wikiData: Q104911929