Summary

IMPPAT Phytochemical identifier: IMPHY006522

Phytochemical name: Neogambogic acid

Synonymous chemical names:
neogambogic-acid

External chemical identifiers:
CID:6438568, MolPort-027-720-685

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Chemical structure information

SMILES:
CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(CCC=C(C)C)CC2O)O)C

InChI:
InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/b21-13+

InChIKey:
BLDWFKHVHHINGR-FYJGNVAPSA-N

DeepSMILES:
CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)CCC=CC)C)))))CC6O)))))))O)))))))))))C

Functional groups:
C/C=C(C)C(=O)O, CC(C)=O, CC=C(C)C, CO, COC, cC(=O)C(C)=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)CCCO3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13

Scaffold Graph level:
CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids, Terpenoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 3.295

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Chemical structure download