Summary

IMPPAT Phytochemical identifier: IMPHY000412

Phytochemical name: Isogomphrenin II

Synonymous chemical names:
isogomphrenin ii

External chemical identifiers:
CID:101105497

---

Chemical structure information

SMILES:
O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@@H](N3/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3+,8-7+/t20-,22+,25+,27+,28-,29+,33+/m0/s1

InChIKey:
YGLDJHLOOPYMED-ALAGVQDISA-N

DeepSMILES:
O=C/C=C/cccccc6))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

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

---

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

---

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: 1.19

---

Chemical structure download