Summary

IMPPAT Phytochemical identifier: IMPHY008558

Phytochemical name: Gelomulide A

Synonymous chemical names:
gelomulide a

External chemical identifiers:
CID:14286064, ZINC:ZINC000031163068

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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]2C[C@H]2OC(=O)C(=C2[C@H]3O1)C)C

InChI:
InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15+,16+,18-,21-,22+/m1/s1

InChIKey:
FEAJKDLCGUYWFP-YNWCVRRFSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@@][C@@H]C6C)C))CC[C@][C@H]6C[C@H]OC=O)C=C5[C@H]9O%10)))C)))))))))))C

Functional groups:
CC(=O)OC, CC1=C([C@H]2O[C@@]2(C)C)COC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CC3C4CCCCC4CCC34OC24)O1

Scaffold Graph/Node level:
OC1CC2C(CC3C4CCCCC4CCC34OC24)O1

Scaffold Graph level:
CC1CC2CC3C4CCCCC4CCC34CC4C2C1

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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 Classifier Class: Abeoabietane diterpenoids

NP-Likeness score: 3.166

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Chemical structure download