6-Methoxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid

Details

• Internal ID: 13cafebb-0c7b-4b65-aee7-5b2dfd7f507d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 6-methoxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid
• InChI: InChI=1S/C27H38O4/c1-24-11-6-12-26(3,23(28)29)21(24)9-13-25(2)20(24)10-14-27(4)22(25)16-17-15-18(30-5)7-8-19(17)31-27/h7-8,15,20-22H,6,9-14,16H2,1-5H3,(H,28,29)
• InChI Key: JCXUKDWSYWEAAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.5650	56.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8441	84.41%
OATP1B3 inhibitior	+	0.8578	85.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	+	0.9818	98.18%
P-glycoprotein inhibitior	+	0.6854	68.54%
P-glycoprotein substrate	-	0.8059	80.59%
CYP3A4 substrate	+	0.6624	66.24%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7956	79.56%
CYP3A4 inhibition	-	0.8252	82.52%
CYP2C9 inhibition	-	0.8238	82.38%
CYP2C19 inhibition	-	0.7827	78.27%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	+	0.6480	64.80%
CYP2C8 inhibition	-	0.5888	58.88%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7020	70.20%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9483	94.83%
Skin irritation	-	0.7074	70.74%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7761	77.61%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6808	68.08%
skin sensitisation	-	0.9099	90.99%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.5816	58.16%
Estrogen receptor binding	+	0.8539	85.39%
Androgen receptor binding	+	0.6551	65.51%
Thyroid receptor binding	+	0.7419	74.19%
Glucocorticoid receptor binding	+	0.8937	89.37%
Aromatase binding	+	0.8628	86.28%
PPAR gamma	+	0.5732	57.32%
Honey bee toxicity	-	0.9004	90.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9710	97.10%

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	98.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.44%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.02%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.94%	85.30%
CHEMBL2581	P07339	Cathepsin D	84.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.36%	93.99%
CHEMBL340	P08684	Cytochrome P450 3A4	82.60%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.23%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051358
• LOTUS: LTS0137470
• wikiData: Q105273292