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Incarvillateine

AlkaPlorer ID: AK050779

Synonym: None

IUPAC Name: bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate

Structure

SMILES: COC1=CC([C@H]2[C@H](C(=O)O[C@@H]3C[C@@H]4[C@@H](CN(C)C[C@@H]4C)[C@@H]3C)[C@H](C3=CC=C(O)C(OC)=C3)[C@H]2C(=O)O[C@@H]2C[C@@H]3[C@@H](CN(C)C[C@@H]3C)[C@@H]2C)=CC=C1O

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InChI: InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3/t21-,22-,23-,24-,27-,28-,29-,30-,33+,34+,37-,38-,39-,40-/m0/s1

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InChIKey: VQKTZIKAARDZIA-FYBVMHBNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aleurodiscus amorphus Aleurodiscus Stereaceae Russulales Agaricomycetes Basidiomycota Fungi Eukaryota
Koenigia divaricata Koenigia Polygonaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Arachniodes standishii Arachniodes Dryopteridaceae Polypodiales Polypodiopsida Streptophyta Viridiplantae Eukaryota
Picrasma excelsa Picrasma Simaroubaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Godmania aesculifolia Godmania Bignoniaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Xylaria polymorpha Xylaria Xylariaceae Xylariales Sordariomycetes Ascomycota Fungi Eukaryota
Mucuna birdwoodiana Mucuna Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Calibrachoa parviflora Calibrachoa Solanaceae Solanales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Frasera speciosa Frasera Gentianaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Holostylis reniformis Holostylis Aristolochiaceae Piperales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Enkianthus cernuus Enkianthus Ericaceae Ericales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Dichapetalum gelonioides Dichapetalum Dichapetalaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Hyalodendriella betulae Hyalodendriella Hamatocanthoscyphaceae Helotiales Leotiomycetes Ascomycota Fungi Eukaryota
Comanthosphace japonica Comanthosphace Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Aspergillus stellatus Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota
Lavandula stoechas Lavandula Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Incarvillea sinensis Incarvillea Bignoniaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Acacia ehrenbergiana Acacia Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Rohdea japonica Rohdea Asparagaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 718.932

TPSA？: 118.0

MolLogP？: 5.759400000000007

Number of H-Donors: 2

Number of H-Acceptors: 10

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Mus musculus Mus musculus Activity 1.06 None 10.1021/np990041c
Mus musculus Mus musculus Activity 1.33 None 10.1021/np990041c
Mus musculus Mus musculus Activity nan None 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus Activity nan None 10.1021/np990041c
Mus musculus Mus musculus ED50 7.8 umol.kg-1 10.1021/np990041c
Mus musculus Mus musculus ED50 17.4 umol.kg-1 10.1021/np990041c
Mus musculus Mus musculus Inhibition 69.2 % 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus Inhibition 78.5 % 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus Inhibition nan % 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus TIME 0.0002778 hr 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus TIME 0.01417 hr 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus TIME 0.01861 hr 10.1021/acs.jmedchem.6b00132
Mus musculus Mus musculus TIME 0.02806 hr 10.1021/acs.jmedchem.6b00132

Metabolism Information