1,10-Dimethyl-6-methylidene-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one

Details

• Internal ID: 15fb6411-9ed7-4f0d-b140-8a2ca19ba1b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 1,10-dimethyl-6-methylidene-4-oxatetracyclo[7.4.0.03,7.010,12]tridecan-5-one
• SMILES (Canonical): CC12CC3CC3(C1CC4C(C2)OC(=O)C4=C)C
• SMILES (Isomeric): CC12CC3CC3(C1CC4C(C2)OC(=O)C4=C)C
• InChI: InChI=1S/C15H20O2/c1-8-10-4-12-14(2,5-9-6-15(9,12)3)7-11(10)17-13(8)16/h9-12H,1,4-7H2,2-3H3
• InChI Key: NVEIGEMADUTKTM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7934	79.34%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4665	46.65%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9127	91.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9571	95.71%
P-glycoprotein inhibitior	-	0.9081	90.81%
P-glycoprotein substrate	-	0.8981	89.81%
CYP3A4 substrate	+	0.5688	56.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8497	84.97%
CYP3A4 inhibition	+	0.5252	52.52%
CYP2C9 inhibition	-	0.9293	92.93%
CYP2C19 inhibition	+	0.6785	67.85%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	+	0.6567	65.67%
CYP2C8 inhibition	-	0.8616	86.16%
CYP inhibitory promiscuity	-	0.6990	69.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4798	47.98%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.6549	65.49%
Skin irritation	-	0.5492	54.92%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6594	65.94%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7356	73.56%
skin sensitisation	+	0.6373	63.73%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7023	70.23%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.7421	74.21%
Aromatase binding	+	0.5933	59.33%
PPAR gamma	+	0.5416	54.16%
Honey bee toxicity	-	0.7269	72.69%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.34%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	84.21%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.41%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	82.84%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.23%	96.77%

Plants that contains it

• Geigeria burkei
• Geigeria rigida

Cross-Links

• PubChem: 14414326
• LOTUS: LTS0091913
• wikiData: Q105186184