(13-Methoxy-3-oxo-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl) acetate

Details

• Internal ID: 64c0d7c5-85a6-42cd-967d-ad8e9d8a816f
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (13-methoxy-3-oxo-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl) acetate
• InChI: InChI=1S/C18H14O5/c1-9(19)22-13-6-10-3-4-11-5-12(21-2)8-15-17(11)16(10)14(7-13)18(20)23-15/h5-8H,3-4H2,1-2H3
• InChI Key: KJBCNVIVBNQTBQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₅
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9717	97.17%
Caco-2	+	0.7613	76.13%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6762	67.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9526	95.26%
OATP1B3 inhibitior	+	0.9765	97.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5564	55.64%
P-glycoprotein inhibitior	-	0.5432	54.32%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.5204	52.04%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	-	0.6480	64.80%
CYP2C9 inhibition	-	0.6351	63.51%
CYP2C19 inhibition	-	0.6971	69.71%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	+	0.9178	91.78%
CYP2C8 inhibition	-	0.8866	88.66%
CYP inhibitory promiscuity	-	0.6749	67.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6481	64.81%
Eye corrosion	-	0.8890	88.90%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7680	76.80%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4790	47.90%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9458	94.58%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.7056	70.56%
Estrogen receptor binding	+	0.7861	78.61%
Androgen receptor binding	+	0.8078	80.78%
Thyroid receptor binding	-	0.5802	58.02%
Glucocorticoid receptor binding	+	0.8840	88.40%
Aromatase binding	-	0.5112	51.12%
PPAR gamma	+	0.7578	75.78%
Honey bee toxicity	-	0.7824	78.24%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8769	87.69%

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	99.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.08%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.37%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.22%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.68%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.48%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.14%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.69%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.66%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL2056	P21728	Dopamine D1 receptor	80.77%	91.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%

Plants that contains it

• Coelogyne articulata

Cross-Links

• PubChem: 162988938
• LOTUS: LTS0255146
• wikiData: Q105141768