Summary

IMPPAT Phytochemical identifier: IMPHY000934

Phytochemical name: Montanin

Synonymous chemical names:
montanin

External chemical identifiers:
CID:442060, ChEBI:6989

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Chemical structure information

SMILES:
CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C

InChI:
InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1

InChIKey:
SNFRINMTRPQQLE-JQWAAABSSA-N

DeepSMILES:
CCCCCCCCCCCCO[C@H][C@@]O5)C[C@H][C@@]O8)[C@H]6[C@@H]O[C@@]3[C@H][C@][C@H]8C=CC5=O))C))))O))O))CO)))))))C)))C=C)C

Functional groups:
C=C(C)C, CC1(OC)OCCO1, CC1=CCCC1=O, CO, C[C@]1(C)O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C1CC1OC1C1C3OC4OC3CCC21O4

Scaffold Graph/Node level:
OC1CCC2C1CC1OC1C1C3OC4OC3CCC21O4

Scaffold Graph level:
CC1CCC2C1CC1CC1C1C3CC4CC3CCC21C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Daphnane diterpenoids

NP-Likeness score: 3.247

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Chemical structure download