Summary

IMPPAT Phytochemical identifier: IMPHY001937

Phytochemical name: Atropuroside B

Synonymous chemical names:
atroposide b

External chemical identifiers:
CID:11844040, ZINC:ZINC000255219564

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)[C@H]([C@@H](C3)O)O)C

InChI:
InChI=1S/C38H60O14/c1-16-8-11-37(48-14-16)18(3)38(46)25(52-37)13-22-20-7-6-19-12-23(39)28(43)32(36(19,5)21(20)9-10-35(22,38)4)51-34-31(27(42)24(40)15-47-34)50-33-30(45)29(44)26(41)17(2)49-33/h6,16-18,20-34,39-46H,7-15H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1

InChIKey:
IIHRQLXJTOUCQO-XSJUWQEISA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))[C@H][C@@H]C6)O))O)))))))))C

Functional groups:
CC=C(C)C, CO, CO[C@@](C)(C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.784

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Chemical structure download