Summary

IMPPAT Phytochemical identifier: IMPHY000397

Phytochemical name: Gomphrenin III

Synonymous chemical names:
gomphrenin iii

External chemical identifiers:
CID:101105498

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc4c(cc3O)C[C@H](N4/C=C/C3=CC(=N[C@@H](C3)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O

InChI:
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1

InChIKey:
PXNIAEJRBLDIMX-KTIVJGJCSA-N

DeepSMILES:
COccc/C=C/C=O)OC[C@H]O[C@@H]Occcccc6O)))C[C@H]N5/C=C/C=CC=N[C@@H]C6)C=O)O))))C=O)O))))))))C=O)O)))))))))[C@@H][C@H][C@@H]6O))O))O))))))))))ccc6O

Functional groups:
CC(=O)O, CO, c/C=C/C(=O)OC, cN(C)/C=C/C1=CC(C(=O)O)=NCC1, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)N(C=CC2=CC=NCC2)CC3)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3CCN(CCC4CCNCC4)C3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CCC(CCC4CCCCC4)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Betalain alkaloids

NP-Likeness score: 1.176

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Chemical structure download