Summary

IMPPAT Phytochemical identifier: IMPHY013194

Phytochemical name: Gelomulide B

Synonymous chemical names:
gelomulide b

External chemical identifiers:
CID:14286070, ZINC:ZINC000261493004

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2[C@@H]2O[C@]42OC(=O)C(=C4[C@H]3O1)C)C

InChI:
InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1

InChIKey:
WDPSZJMRQVJIBN-CLAXDQGUSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6[C@@H]O[C@@]3OC=O)C=C5[C@H]%10O%11)))C))))))))))))C

Functional groups:
CC(=O)OC, CC1=C2[C@H]3O[C@@]3(C)C[C@@H]3O[C@]23OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3OC34CCC3CCCCC3C4C3OC23O1

Scaffold Graph/Node level:
OC1CC2C3OC34CCC3CCCCC3C4C3OC23O1

Scaffold Graph level:
CC1CC2C3CC34CCC3CCCCC3C4C3CC23C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 3.448

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Chemical structure download