Summary

IMPPAT Phytochemical identifier: IMPHY013689

Phytochemical name: Mangicrocin

Synonymous chemical names:
mangicrocin

External chemical identifiers:
CID:131751516, ChEBI:168926

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Chemical structure information

SMILES:
OCC1OC(OC(=O)/C(=CC=CC(=CC=CC=C(C=C/C=C(/OC(=O)CC2OC(C(C(C2O)O)O)c2c(O)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)C)/C)C)/C)C(C(C1O)O)O

InChI:
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+

InChIKey:
AGKNAOPKRCPHOJ-DFVWWCASSA-N

DeepSMILES:
OCCOCOC=O)/C=CC=CC=CC=CC=CC=C/C=C/OC=O)CCOCCCC6O))O))O))ccO)cccc6O))c=O)cco6)cccc6)O))O)))))))))))))))))C)))))/C))))))C)))))/C))))CCC6O))O))O

Functional groups:
CO, COC, COC(C)OC(=O)/C(C)=CC=CC(C)=CC=CC=C(C)C=C/C=C(C)OC(C)=O, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=COC(=O)CC1CCCC(c2ccc3oc4ccccc4c(=O)c3c2)O1)OC1CCCCO1

Scaffold Graph/Node level:
OC(CC1CCCC(C2CCC3OC4CCCCC4C(O)C3C2)O1)OCCCCCCCCCCCCCCC(O)OC1CCCCO1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCC(C)CC1CCCC(C2CCC3CC4CCCCC4C(C)C3C2)C1)CC1CCCCC1

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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: Phytane diterpenoids

NP-Likeness score: 1.706

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Chemical structure download