Summary

IMPPAT Phytochemical identifier: IMPHY003360

Phytochemical name: Diosbulbinoside D

Synonymous chemical names:
diosbulbinoside d, diosbulbinoside-d

External chemical identifiers:
CID:181843, ZINC:ZINC000255224605

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2=C3[C@H]4C[C@@H](C[C@H]3[C@]3([C@H](C2)C(=O)O[C@@H](C3)c2cocc2)C)OC4=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1

InChIKey:
KXNADXBKEHOTDP-DRXALLTBSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=C[C@H]C[C@@H]C[C@H]6[C@][C@H]C%10)C=O)O[C@@H]C6)ccocc5)))))))))C))))OC5=O)))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C1=C(OC3CCCCO3)CC3C(=O)OC(c4ccoc4)CC3C1C2

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1C3CC(CC21)OC3O

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1C3CC(CC3C)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.716

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Chemical structure download