Prodelphiniline

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fb3281c8-94cd-45d6-90ed-72cdfa6225b5
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Epigallocatechins
IUPAC Name	2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-3,4,5,7-tetrol
SMILES (Canonical)	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C(=C6)O)O)O
SMILES (Isomeric)	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C(=C6)O)O)O
InChI	InChI=1S/C30H26O14/c31-13-6-17(34)15-10-24(28(42-22(15)8-13)11-1-2-16(33)18(35)3-11)44-30(12-4-20(37)26(39)21(38)5-12)29(41)27(40)25-19(36)7-14(32)9-23(25)43-30/h1-9,24,27-29,31-41H,10H2
InChI Key	MNKQAVLCMUQMSD-UHFFFAOYSA-N
Popularity	10 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₆O₁₄
Molecular Weight	610.50 g/mol
Exact Mass	610.13225550 g/mol
Topological Polar Surface Area (TPSA)	250.00 Å²
XlogP	1.60
Atomic LogP (AlogP)	2.44
H-Bond Acceptor	14
H-Bond Donor	11
Rotatable Bonds	4

Synonyms

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NSC143101

20136-67-8

NSC 143101

2-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromane-3,4,5,7-tetrol

Prodelphinidine

NSC-143101

2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy}-2-(3,4,5-trihydroxyphenyl)chromane-3,4,5,7-tetrol

2-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl)oxy)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol

CHEMBL1996865

SCHEMBL13772048

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6195	61.95%
Caco-2	-	0.8985	89.85%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	0.5673	56.73%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.7934	79.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8129	81.29%
P-glycoprotein inhibitior	+	0.6116	61.16%
P-glycoprotein substrate	-	0.9362	93.62%
CYP3A4 substrate	+	0.6364	63.64%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	+	0.3605	36.05%
CYP3A4 inhibition	-	0.8413	84.13%
CYP2C9 inhibition	-	0.6236	62.36%
CYP2C19 inhibition	+	0.5937	59.37%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.9306	93.06%
CYP2C8 inhibition	+	0.7630	76.30%
CYP inhibitory promiscuity	-	0.8410	84.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7800	78.00%
Skin irritation	-	0.6807	68.07%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8916	89.16%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8483	84.83%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6314	63.14%
Acute Oral Toxicity (c)	IV	0.4169	41.69%
Estrogen receptor binding	+	0.7655	76.55%
Androgen receptor binding	+	0.7894	78.94%
Thyroid receptor binding	+	0.6687	66.87%
Glucocorticoid receptor binding	+	0.7400	74.00%
Aromatase binding	+	0.5565	55.65%
PPAR gamma	+	0.7142	71.42%
Honey bee toxicity	-	0.7302	73.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8672	86.72%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	631 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.81%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.50%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.90%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.08%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.58%	93.40%
CHEMBL3194	P02766	Transthyretin	88.32%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.45%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.16%	96.12%
CHEMBL233	P35372	Mu opioid receptor	81.57%	97.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.53%	85.11%
CHEMBL2581	P07339	Cathepsin D	81.19%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.52%	94.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.39%	95.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Melicope madagascariensis