(3aS,4R,6Z,10Z,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione

Details

• Internal ID: e6ad498f-7f2a-4dcc-8c73-95e4868658f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aS,4R,6Z,10Z,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
• InChI: InChI=1S/C19H26O4/c1-11(2)10-22-18-16-14(5)19(21)23-15(16)9-12(3)7-6-8-13(4)17(18)20/h8-9,11,15-16,18H,5-7,10H2,1-4H3/b12-9-,13-8-/t15-,16-,18+/m0/s1
• InChI Key: SAOWIOVVJHKESK-QDICWKEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.8525	85.25%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.8617	86.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5602	56.02%
P-glycoprotein inhibitior	-	0.5184	51.84%
P-glycoprotein substrate	-	0.7867	78.67%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.6878	68.78%
CYP2C9 inhibition	-	0.5949	59.49%
CYP2C19 inhibition	-	0.6475	64.75%
CYP2D6 inhibition	-	0.8762	87.62%
CYP1A2 inhibition	+	0.6897	68.97%
CYP2C8 inhibition	-	0.8011	80.11%
CYP inhibitory promiscuity	-	0.7482	74.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9566	95.66%
Eye irritation	-	0.7360	73.60%
Skin irritation	-	0.5538	55.38%
Skin corrosion	-	0.9176	91.76%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4603	46.03%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7066	70.66%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6554	65.54%
Acute Oral Toxicity (c)	III	0.6420	64.20%
Estrogen receptor binding	-	0.5556	55.56%
Androgen receptor binding	-	0.4868	48.68%
Thyroid receptor binding	-	0.5361	53.61%
Glucocorticoid receptor binding	+	0.5670	56.70%
Aromatase binding	-	0.6054	60.54%
PPAR gamma	+	0.5750	57.50%
Honey bee toxicity	-	0.7623	76.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9859	98.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.91%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	92.22%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.22%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.68%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	80.52%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.35%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.22%	95.89%

Plants that contains it

• Montanoa leucantha

Cross-Links

• PubChem: 101672369
• LOTUS: LTS0274274
• wikiData: Q105249025