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(+)-Rabdosiin

Table of Contents

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 aab6bb0e-ffa2-40f7-b02c-4ea5d155385f
Taxonomy Lignans, neolignans and related compounds > Aryltetralin lignans
IUPAC Name (2S)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
SMILES (Canonical) C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C3=CC(=C(C=C3C=C2C(=O)OC(CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)[C@@H]2[C@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
InChI InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30+,31+,32+/m1/s1
InChI Key VKWZFIDWHLCPHJ-ZLESDFJESA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C36H30O16
Molecular Weight 718.60 g/mol
Exact Mass 718.15338487 g/mol
Topological Polar Surface Area (TPSA) 289.00 Ų
XlogP 3.90

Synonyms

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(+)-Rabdosiin
263397-69-9
(S)-2-(((1S,2R)-3-(((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)carbonyl)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid
(2S)-2-[(1S,2R)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
(+)-Rabdosiin(+)-Rabdosiin
HY-N6880
AKOS040736433
MS-31225
CS-0100474
F82431

2D Structure

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2D Structure of (+)-Rabdosiin

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 98.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.86% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 96.46% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.23% 99.15%
CHEMBL2581 P07339 Cathepsin D 93.40% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 90.81% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.59% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.55% 86.92%
CHEMBL221 P23219 Cyclooxygenase-1 85.48% 90.17%
CHEMBL3194 P02766 Transthyretin 84.75% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.86% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.02% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.08% 94.62%

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.
Lithospermum erythrorhizon

Cross-Links

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PubChem 101064233
LOTUS LTS0120294
wikiData Q105288188