Phellibaumin A

Details

• Internal ID: 4e83190f-077d-4d5b-ac23-00f768621c2f
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7,8-dihydroxypyrano[4,3-b][1]benzofuran-1-one
• InChI: InChI=1S/C19H12O7/c20-12-4-2-9(5-13(12)21)1-3-10-6-17-18(19(24)25-10)11-7-14(22)15(23)8-16(11)26-17/h1-8,20-23H/b3-1+
• InChI Key: RXORBHSDVJWVOW-HNQUOIGGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₂O₇
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.05830272 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• CHEMBL1780024

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9612	96.12%
Caco-2	-	0.7205	72.05%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6845	68.45%
OATP2B1 inhibitior	-	0.5622	56.22%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6915	69.15%
P-glycoprotein inhibitior	-	0.6643	66.43%
P-glycoprotein substrate	-	0.8902	89.02%
CYP3A4 substrate	-	0.5050	50.50%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.5227	52.27%
CYP2C9 inhibition	+	0.5363	53.63%
CYP2C19 inhibition	+	0.5696	56.96%
CYP2D6 inhibition	-	0.7981	79.81%
CYP1A2 inhibition	+	0.6068	60.68%
CYP2C8 inhibition	-	0.5947	59.47%
CYP inhibitory promiscuity	-	0.5998	59.98%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4196	41.96%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.5286	52.86%
Skin irritation	+	0.5612	56.12%
Skin corrosion	-	0.9540	95.40%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5967	59.67%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	-	0.5893	58.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8621	86.21%
Acute Oral Toxicity (c)	II	0.6349	63.49%
Estrogen receptor binding	+	0.9108	91.08%
Androgen receptor binding	+	0.9413	94.13%
Thyroid receptor binding	+	0.6916	69.16%
Glucocorticoid receptor binding	+	0.8960	89.60%
Aromatase binding	+	0.8017	80.17%
PPAR gamma	+	0.8757	87.57%
Honey bee toxicity	-	0.8322	83.22%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9810	98.10%

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	99.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.38%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL3194	P02766	Transthyretin	95.13%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.31%	80.78%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.76%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.03%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.35%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.76%	90.71%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	81.53%	83.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.41%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54581651
• LOTUS: LTS0002891
• wikiData: Q77386843