4,13-Dimethyl-8-methylidene-10,11-dioxatricyclo[7.4.1.05,14]tetradecan-12-one

Details

• Internal ID: a6edb81d-b020-47b9-b9b0-fc4ed27f1fe0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid salts
• IUPAC Name: 4,13-dimethyl-8-methylidene-10,11-dioxatricyclo[7.4.1.05,14]tetradecan-12-one
• SMILES (Canonical): CC1CCC2C(C(=O)OOC3C2C1CCC3=C)C
• SMILES (Isomeric): CC1CCC2C(C(=O)OOC3C2C1CCC3=C)C
• InChI: InChI=1S/C15H22O3/c1-8-4-7-12-10(3)15(16)18-17-14-9(2)5-6-11(8)13(12)14/h8,10-14H,2,4-7H2,1,3H3
• InChI Key: POIKAJZKFQOSJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 3
• 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	+	0.9936	99.36%
Caco-2	+	0.8890	88.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4488	44.88%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9161	91.61%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.8913	89.13%
CYP3A4 substrate	+	0.5520	55.20%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.8090	80.90%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.7060	70.60%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	+	0.7149	71.49%
CYP2C8 inhibition	-	0.8279	82.79%
CYP inhibitory promiscuity	-	0.8085	80.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5818	58.18%
Eye corrosion	-	0.9659	96.59%
Eye irritation	-	0.5533	55.33%
Skin irritation	-	0.6423	64.23%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6269	62.69%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.7428	74.28%
skin sensitisation	-	0.5941	59.41%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6310	63.10%
Acute Oral Toxicity (c)	III	0.5031	50.31%
Estrogen receptor binding	-	0.6996	69.96%
Androgen receptor binding	+	0.5365	53.65%
Thyroid receptor binding	-	0.5238	52.38%
Glucocorticoid receptor binding	-	0.4740	47.40%
Aromatase binding	-	0.7090	70.90%
PPAR gamma	-	0.7805	78.05%
Honey bee toxicity	-	0.7315	73.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.67%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 85353313
• LOTUS: LTS0135933
• wikiData: Q105212429