Prodelphinidin B1

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	136b1587-27ef-4682-ae08-44fb5650faff
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	(2R,3S)-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
SMILES (Isomeric)	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
InChI	InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28+,29+/m0/s1
InChI Key	RTEDIEITOBJPNI-PAYFBUDTSA-N
Popularity	0 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)	261.00 Å²
XlogP	1.70

Synonyms

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There are no found synonyms.

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 (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.66%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.10%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.44%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.14%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.16%	94.73%
CHEMBL3194	P02766	Transthyretin	85.15%	90.71%
CHEMBL236	P41143	Delta opioid receptor	85.00%	99.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.85%	99.15%
CHEMBL233	P35372	Mu opioid receptor	83.76%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.20%	96.37%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.68%	98.75%

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.

Cistus × incanus

Lotus pedunculatus

Phyllanthus emblica

Platycarya strobilacea