Summary

IMPPAT Phytochemical identifier: IMPHY011404

Phytochemical name: Isocrotocaudin

Synonymous chemical names:
isocrotocaudin

External chemical identifiers:
CID:101288401

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Chemical structure information

SMILES:
O=C1O[C@@H]2C3=C1CCC[C@@H]3[C@]1([C@H](C2)C)C=C(OC1=O)c1cocc1

InChI:
InChI=1S/C19H18O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,8-10,13-14H,2-4,7H2,1H3/t10-,13-,14-,19+/m0/s1

InChIKey:
JBOYPUMMVUARRA-RWDUKZEUSA-N

DeepSMILES:
O=CO[C@@H]C=C5CCC[C@@H]6[C@][C@H]C%10)C))C=COC5=O)))ccocc5

Functional groups:
CC1=C(C)COC1=O, cC1=CCC(=O)O1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3(C=C(c4ccoc4)OC3=O)C3CCCC1=C23

Scaffold Graph/Node level:
OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 1.946

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Chemical structure download