Summary

IMPPAT Phytochemical identifier: IMPHY006591

Phytochemical name: 3-O-(beta-D-glucopyranosyl-(1-4)-(alpha-L-rhamnopyranosyl-(1-2))-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-22-methoxy-(25R)-furost-5-ene-3beta,26-diol

Synonymous chemical names:
methyl protogracillin

External chemical identifiers:
CID:70699388

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Chemical structure information

SMILES:
CO[C@@](O[C@H]1C[C@@H]2[C@]([C@H]1CC)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC(CO)[C@H]([C@@H](C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O[C@H]1C[C@@H](O)[C@@H](C(O1)CO)O)O)(CC[C@H](CO[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)C

InChI:
InChI=1S/C53H90O22/c1-8-29-33(75-53(6,66-7)16-11-24(2)23-67-48-44(64)43(63)40(60)35(21-55)71-48)18-31-28-10-9-26-17-27(12-14-51(26,4)30(28)13-15-52(29,31)5)69-50-47(74-49-45(65)42(62)38(58)25(3)68-49)46(41(61)36(22-56)72-50)73-37-19-32(57)39(59)34(20-54)70-37/h9,24-25,27-50,54-65H,8,10-23H2,1-7H3/t24-,25?,27+,28-,29+,30+,31+,32-,33+,34?,35?,36?,37+,38+,39+,40-,41-,42?,43+,44?,45+,46+,47?,48-,49+,50-,51+,52-,53+/m1/s1

InChIKey:
ZFYYMSQQUPRMFY-IZUUDHNCSA-N

DeepSMILES:
CO[C@@]O[C@H]C[C@@H][C@][C@H]5CC)))C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O[C@@H]OCCO))[C@H][C@@H]C6O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))O[C@H]C[C@@H]O)[C@@H]CO6)CO)))O)))))))O))))))))))))))))))))))CC[C@H]CO[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3CC(OCCCCCOC4CCCCO4)CC3C2C1

Scaffold Graph/Node level:
C(CCOC1CC2CCC3C4CCC(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)CC4CCC3C2C1)CCOC1CCCCO1

Scaffold Graph level:
C(CCCC1CCCCC1)CCCC1CC2CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5CC5CCCCC5)CC4CCC3C2C1

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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: Furostane steroids

NP-Likeness score: 1.769

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Chemical structure download