Scutellaprostin D

Details

• Internal ID: 84421484-84ef-4bb2-ba0b-44df0481d846
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones
• IUPAC Name: (2R,3S)-10-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-methoxy-7-phenyl-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-9-one
• InChI: InChI=1S/C25H20O8/c1-29-18-10-14(8-9-15(18)26)23-25(30-2)33-24-20(32-23)12-19-21(22(24)28)16(27)11-17(31-19)13-6-4-3-5-7-13/h3-12,23,25-26,28H,1-2H3/t23-,25+/m0/s1
• InChI Key: WKUUJSDDFDURKI-UKILVPOCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₀O₈
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.11581759 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• NSC648336
• CHEMBL1984513
• SCHEMBL30190105
• NSC-648336
• NCI60_016769

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9442	94.42%
Caco-2	-	0.6488	64.88%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8179	81.79%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.8731	87.31%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7927	79.27%
P-glycoprotein inhibitior	+	0.9031	90.31%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8454	84.54%
CYP3A4 inhibition	-	0.7781	77.81%
CYP2C9 inhibition	-	0.5241	52.41%
CYP2C19 inhibition	+	0.5211	52.11%
CYP2D6 inhibition	-	0.8252	82.52%
CYP1A2 inhibition	-	0.7172	71.72%
CYP2C8 inhibition	+	0.7529	75.29%
CYP inhibitory promiscuity	+	0.5620	56.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5363	53.63%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8017	80.17%
Skin irritation	-	0.6817	68.17%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3763	37.63%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9414	94.14%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9203	92.03%
Acute Oral Toxicity (c)	III	0.4725	47.25%
Estrogen receptor binding	+	0.8735	87.35%
Androgen receptor binding	+	0.8571	85.71%
Thyroid receptor binding	+	0.6326	63.26%
Glucocorticoid receptor binding	+	0.8861	88.61%
Aromatase binding	+	0.5992	59.92%
PPAR gamma	+	0.8496	84.96%
Honey bee toxicity	-	0.7365	73.65%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9205	92.05%

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	99.47%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.29%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.19%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.00%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.76%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.32%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.67%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.55%	97.14%
CHEMBL3194	P02766	Transthyretin	83.48%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.03%	94.73%

Plants that contains it

• Scutellaria prostrata

Cross-Links

• PubChem: 372738
• LOTUS: LTS0236567
• wikiData: Q105307715