Gombapyrone E

Details

• Internal ID: 9464f0e9-76d3-498b-9d15-f0c8513fbb3b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-[(2E,4E,6E,8Z)-3-methyl-9-(4-methyl-2-prop-2-enylphenyl)nona-2,4,6,8-tetraenyl]pyran-2-one
• InChI: InChI=1S/C27H30O3/c1-6-11-24-18-20(3)14-16-23(24)13-10-8-7-9-12-19(2)15-17-25-21(4)26(28)22(5)27(29)30-25/h6-10,12-16,18,28H,1,11,17H2,2-5H3/b8-7+,12-9+,13-10-,19-15+
• InChI Key: ARHKDUDFZQVXES-YCJBLCOXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₃
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.31
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.4945	49.45%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7847	78.47%
OATP2B1 inhibitior	-	0.7128	71.28%
OATP1B1 inhibitior	+	0.8134	81.34%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9922	99.22%
P-glycoprotein inhibitior	+	0.8844	88.44%
P-glycoprotein substrate	-	0.7219	72.19%
CYP3A4 substrate	+	0.5980	59.80%
CYP2C9 substrate	+	0.6577	65.77%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.6071	60.71%
CYP2C9 inhibition	-	0.5764	57.64%
CYP2C19 inhibition	+	0.7444	74.44%
CYP2D6 inhibition	-	0.8938	89.38%
CYP1A2 inhibition	-	0.5835	58.35%
CYP2C8 inhibition	+	0.5670	56.70%
CYP inhibitory promiscuity	+	0.6764	67.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8751	87.51%
Carcinogenicity (trinary)	Non-required	0.6639	66.39%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9422	94.22%
Skin irritation	-	0.6547	65.47%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9655	96.55%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6368	63.68%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4764	47.64%
Acute Oral Toxicity (c)	III	0.5653	56.53%
Estrogen receptor binding	+	0.8084	80.84%
Androgen receptor binding	+	0.7427	74.27%
Thyroid receptor binding	+	0.7184	71.84%
Glucocorticoid receptor binding	+	0.7356	73.56%
Aromatase binding	+	0.7074	70.74%
PPAR gamma	+	0.8586	85.86%
Honey bee toxicity	-	0.8500	85.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9937	99.37%

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	99.18%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	98.71%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	96.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.08%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.50%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.45%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.60%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.84%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.10%	90.93%
CHEMBL4530	P00488	Coagulation factor XIII	80.03%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585352
• LOTUS: LTS0246475
• wikiData: Q77420708