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Amorphin

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 a05c8a10-a6ae-4556-a05b-beb7c6b553f8
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Rotenoid O-glycosides
IUPAC Name (1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)OC
InChI InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
InChI Key CMQOKNQYLSMKJC-ABEMJNOASA-N
Popularity 59 references in papers

Physical and Chemical Properties

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Molecular Formula C34H40O16
Molecular Weight 704.70 g/mol
Exact Mass 704.23163518 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -0.80

Synonyms

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4207-90-3
DTXSID90962264
XA161652
(1S,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-1-en-2-yl]-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

2D Structure

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2D Structure of Amorphin

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 98.38% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.18% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.66% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.38% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 91.25% 83.82%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.85% 94.80%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.54% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.39% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.88% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.72% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.61% 97.25%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.46% 89.62%
CHEMBL4208 P20618 Proteasome component C5 85.40% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.86% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.29% 100.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.89% 82.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.68% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 82.58% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.03% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 81.31% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 80.46% 93.31%

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.
Amorpha fruticosa

Cross-Links

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PubChem 11480084
LOTUS LTS0126387
wikiData Q104965022