Summary

IMPPAT Phytochemical identifier: IMPHY005809

Phytochemical name: Glyuranolide

Synonymous chemical names:
glyuranolide

External chemical identifiers:
CID:195396

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Chemical structure information

SMILES:
COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC(=O)[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C[C@@]1(C[C@H]3OC1=O)C)C

InChI:
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1

InChIKey:
MKDSBDQLSLPNOQ-YDJDNKAXSA-N

DeepSMILES:
COC=O)[C@@]CC[C@@][C@H]C6=CC=O)[C@H][C@@]%10C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C[C@@]C[C@H]6OC5=O)))))C))))C

Functional groups:
CC(C)=CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1CC1C3=CC(=O)C4C5CCCCC5CCC4C3CCC21

Scaffold Graph/Node level:
OC1CC2C3CC4CC(OC4O)C3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2CC1CC1C2CCC2C1CC(C)C1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.011

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Chemical structure download