Prosogerin D

Details

• Internal ID: b7cbc339-91d5-43d5-b67f-2e2b5bb899e1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids
• IUPAC Name: 7-hydroxy-6-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• InChI: InChI=1S/C19H18O7/c1-22-16-7-11-12(20)8-14(26-15(11)9-13(16)21)10-5-17(23-2)19(25-4)18(6-10)24-3/h5-9,21H,1-4H3
• InChI Key: PCRJTYUZBUQMQK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• LMPK12110070

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.8094	80.94%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7745	77.45%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.9646	96.46%
OATP1B3 inhibitior	+	0.9817	98.17%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6155	61.55%
P-glycoprotein inhibitior	+	0.8473	84.73%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	-	0.5748	57.48%
CYP2C9 inhibition	-	0.8861	88.61%
CYP2C19 inhibition	+	0.5778	57.78%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	+	0.8530	85.30%
CYP2C8 inhibition	+	0.6291	62.91%
CYP inhibitory promiscuity	+	0.6103	61.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5716	57.16%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.6714	67.14%
Skin irritation	-	0.7150	71.50%
Skin corrosion	-	0.9836	98.36%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5447	54.47%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9504	95.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7926	79.26%
Acute Oral Toxicity (c)	II	0.4982	49.82%
Estrogen receptor binding	+	0.9358	93.58%
Androgen receptor binding	+	0.6905	69.05%
Thyroid receptor binding	+	0.7002	70.02%
Glucocorticoid receptor binding	+	0.8228	82.28%
Aromatase binding	+	0.6750	67.50%
PPAR gamma	+	0.7156	71.56%
Honey bee toxicity	-	0.8310	83.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.8902	89.02%

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	97.87%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.46%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.39%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.82%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.17%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	85.04%	93.31%
CHEMBL4302	P08183	P-glycoprotein 1	84.97%	92.98%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.02%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.01%	93.99%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.49%	98.11%

Plants that contains it

• Prosopis cineraria

Cross-Links

• PubChem: 44257587
• LOTUS: LTS0174603
• wikiData: Q105205939