4,5,6,9,10,11-Hexamethoxy-15,16-dimethyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,10,13-pentaen-12-one

Details

• Internal ID: f4816fe7-365c-4043-826b-b5a986f2e1c7
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: 4,5,6,9,10,11-hexamethoxy-15,16-dimethyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,10,13-pentaen-12-one
• SMILES (Canonical): CC1C=C2C3C(C1C)C4=CC(=C(C(=C4OC3(C(=C(C2=O)OC)OC)OC)OC)OC)OC
• SMILES (Isomeric): CC1C=C2C3C(C1C)C4=CC(=C(C(=C4OC3(C(=C(C2=O)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C24H30O8/c1-11-9-14-17-16(12(11)2)13-10-15(26-3)20(27-4)22(29-6)19(13)32-24(17,31-8)23(30-7)21(28-5)18(14)25/h9-12,16-17H,1-8H3
• InChI Key: RTQUETXIRIBWIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9866	98.66%
Caco-2	+	0.8286	82.86%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6440	64.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9803	98.03%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8588	85.88%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	-	0.6498	64.98%
CYP3A4 substrate	+	0.6481	64.81%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	+	0.5909	59.09%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	+	0.7994	79.94%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	+	0.7647	76.47%
CYP2C8 inhibition	+	0.6393	63.93%
CYP inhibitory promiscuity	+	0.8059	80.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.4497	44.97%
Eye corrosion	-	0.9638	96.38%
Eye irritation	-	0.7778	77.78%
Skin irritation	-	0.6682	66.82%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4496	44.96%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8047	80.47%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4928	49.28%
Acute Oral Toxicity (c)	II	0.5079	50.79%
Estrogen receptor binding	+	0.9122	91.22%
Androgen receptor binding	+	0.7029	70.29%
Thyroid receptor binding	+	0.7974	79.74%
Glucocorticoid receptor binding	+	0.7794	77.94%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8005	80.05%
Honey bee toxicity	-	0.6863	68.63%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9719	97.19%

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	96.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.28%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.89%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.41%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.37%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.74%	94.42%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.74%	82.38%

Plants that contains it

• Polemannia montana

Cross-Links

• PubChem: 13870129
• LOTUS: LTS0001069
• wikiData: Q105245350