Rubranoside B

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	abff806d-4a8e-4cfb-9fbe-cc7a2aa3fbbf
Taxonomy	Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name	(2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)	C1C(C(C(C(O1)OC(CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O)O
SMILES (Isomeric)	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O)O
InChI	InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1
InChI Key	PVCSOVFCVIEUFH-IGCYBFCNSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₂O₉
Molecular Weight	464.50 g/mol
Exact Mass	464.20463259 g/mol
Topological Polar Surface Area (TPSA)	160.00 Å²
XlogP	2.20

Synonyms

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MEGxp0_000213

CHEMBL1774775

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	99.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.88%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.49%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.30%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.36%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.93%	95.93%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.83%	96.37%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL3891	P07384	Calpain 1	80.50%	93.04%

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.