Summary

IMPPAT Phytochemical identifier: IMPHY006606

Phytochemical name: (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]be

Synonymous chemical names:
nk-611

External chemical identifiers:
CID:6917988, ZINC:ZINC000003914835, FDASRS:VLN3VGF679

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1N(C)C)O)C

InChI:
InChI=1S/C31H37NO12/c1-13-38-11-22-29(42-13)27(34)25(32(2)3)31(43-22)44-28-16-9-19-18(40-12-41-19)8-15(16)23(24-17(28)10-39-30(24)35)14-6-20(36-4)26(33)21(7-14)37-5/h6-9,13,17,22-25,27-29,31,33-34H,10-12H2,1-5H3/t13-,17+,22-,23-,24+,25-,27-,28-,29-,31+/m1/s1

InChIKey:
ZKSNZYLCOXUJIR-VOKUKXJJSA-N

DeepSMILES:
COcccccc6O))OC))))[C@H][C@H]C=O)OC[C@@H]5[C@@H]cc9ccOCOc5c9)))))))))O[C@@H]O[C@@H]CO[C@H]O[C@H]6[C@@H][C@H]%10NC)C)))O))))C

Functional groups:
CN(C)C, CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4

Scaffold Graph/Node level:
OC1OCC2C(OC3CCC4OCOCC4O3)C3CC4OCOC4CC3C(C3CCCCC3)C12

Scaffold Graph level:
CC1CCC2C(CC3CCC4CCCCC4C3)C3CC4CCCC4CC3C(C3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan lactones

ClassyFire Subclass: Podophyllotoxins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 1.642

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Chemical structure download