3,9,13-Trimethyl-4,8,15-trioxatetracyclo[10.3.0.03,5.07,9]pentadeca-1(12),13-diene

Details

• Internal ID: 0c8fa528-5a53-4176-9015-49c0bd7faf98
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3,9,13-trimethyl-4,8,15-trioxatetracyclo[10.3.0.03,5.07,9]pentadeca-1(12),13-diene
• SMILES (Canonical): CC1=COC2=C1CCC3(C(O3)CC4C(C2)(O4)C)C
• SMILES (Isomeric): CC1=COC2=C1CCC3(C(O3)CC4C(C2)(O4)C)C
• InChI: InChI=1S/C15H20O3/c1-9-8-16-11-7-15(3)13(18-15)6-12-14(2,17-12)5-4-10(9)11/h8,12-13H,4-7H2,1-3H3
• InChI Key: LUEPGBCIUHFPLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.78
• 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	+	0.9944	99.44%
Caco-2	+	0.8014	80.14%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4318	43.18%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6307	63.07%
P-glycoprotein inhibitior	-	0.8543	85.43%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	+	0.5487	54.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6870	68.70%
CYP3A4 inhibition	-	0.9540	95.40%
CYP2C9 inhibition	-	0.6947	69.47%
CYP2C19 inhibition	-	0.6878	68.78%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7291	72.91%
CYP inhibitory promiscuity	-	0.8823	88.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5759	57.59%
Eye corrosion	-	0.9463	94.63%
Eye irritation	-	0.8003	80.03%
Skin irritation	-	0.7001	70.01%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6208	62.08%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.6819	68.19%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.5394	53.94%
Estrogen receptor binding	-	0.5108	51.08%
Androgen receptor binding	+	0.6413	64.13%
Thyroid receptor binding	-	0.5137	51.37%
Glucocorticoid receptor binding	+	0.6548	65.48%
Aromatase binding	-	0.5923	59.23%
PPAR gamma	+	0.6299	62.99%
Honey bee toxicity	-	0.8345	83.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8795	87.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.63%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.51%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.78%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.63%	100.00%

Plants that contains it

• Smyrnium olusatrum

Cross-Links

• PubChem: 162941704
• LOTUS: LTS0274487
• wikiData: Q105157371