Summary

IMPPAT Phytochemical identifier: IMPHY011823

Phytochemical name: Isocolumbin

Synonymous chemical names:
isocolumbin

External chemical identifiers:
CID:131854152

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Chemical structure information

SMILES:
O=C1O[C@H](C[C@]2([C@H]1CC[C@@]1([C@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2)C)C)c1cocc1

InChI:
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13-,14+,15-,18-,19+,20+/m0/s1

InChIKey:
AALLCALQGXXWNA-RPIUYIEQSA-N

DeepSMILES:
O=CO[C@H]C[C@][C@H]6CC[C@@][C@H]6[C@@H]C=C[C@@]6O)C=O)O6)))))))C)))))C)))ccocc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=CC1C1CCC3C(=O)OC(c4ccoc4)CC3C21

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CCC1C3CCC(OC3O)C21

Scaffold Graph level:
CC1CC2CCC1C1CCC3C(C)CC(C4CCCC4)CC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.259

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Chemical structure download