(1S,7S,8S,10S,11S,12S)-7,8,11,12-tetramethyl-3,13-dioxatetracyclo[8.2.1.02,6.08,12]trideca-2(6),4-diene

Details

• Internal ID: 701e2568-f81b-42cd-bf4e-a33e49e6e0d1
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (1S,7S,8S,10S,11S,12S)-7,8,11,12-tetramethyl-3,13-dioxatetracyclo[8.2.1.02,6.08,12]trideca-2(6),4-diene
• SMILES (Canonical): CC1C2CC3(C1(C(O2)C4=C(C3C)C=CO4)C)C
• SMILES (Isomeric): C[C@@H]1[C@@H]2C[C@@]3([C@]1([C@H](O2)C4=C([C@H]3C)C=CO4)C)C
• InChI: InChI=1S/C15H20O2/c1-8-10-5-6-16-12(10)13-15(4)9(2)11(17-13)7-14(8,15)3/h5-6,8-9,11,13H,7H2,1-4H3/t8-,9-,11+,13-,14+,15-/m1/s1
• InChI Key: KFDGTJQBMXHJLJ-SQHAMXNJSA-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): 22.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.89
• 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	+	0.9949	99.49%
Caco-2	+	0.6345	63.45%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5159	51.59%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.9605	96.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9412	94.12%
P-glycoprotein inhibitior	-	0.8770	87.70%
P-glycoprotein substrate	-	0.7814	78.14%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.7002	70.02%
CYP3A4 inhibition	-	0.8121	81.21%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.5682	56.82%
CYP2D6 inhibition	-	0.8645	86.45%
CYP1A2 inhibition	+	0.6268	62.68%
CYP2C8 inhibition	-	0.7129	71.29%
CYP inhibitory promiscuity	-	0.5252	52.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.4297	42.97%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.8337	83.37%
Skin irritation	-	0.5757	57.57%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4917	49.17%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5217	52.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.6547	65.47%
Acute Oral Toxicity (c)	III	0.5948	59.48%
Estrogen receptor binding	-	0.5698	56.98%
Androgen receptor binding	+	0.6042	60.42%
Thyroid receptor binding	-	0.6999	69.99%
Glucocorticoid receptor binding	-	0.9000	90.00%
Aromatase binding	-	0.7521	75.21%
PPAR gamma	-	0.6372	63.72%
Honey bee toxicity	-	0.9208	92.08%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7965	79.65%

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	95.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.86%	97.25%
CHEMBL301	P24941	Cyclin-dependent kinase 2	86.89%	91.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.45%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.30%	100.00%

Plants that contains it

• Porella cordaeana
• Porella platyphylla
• Ptilidium ciliare

Cross-Links

• PubChem: 14563801
• LOTUS: LTS0050424
• wikiData: Q105140321