Summary

IMPPAT Phytochemical identifier: IMPHY012938

Phytochemical name: Nandinin

Synonymous chemical names:
nandinin

External chemical identifiers:
CID:6442984

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(C#N)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O

InChI:
InChI=1S/C23H23NO10/c24-10-17(28)13-3-5-14(6-4-13)32-23-21(31)20(30)22(18(11-25)33-23)34-19(29)8-2-12-1-7-15(26)16(27)9-12/h1-9,17-18,20-23,25-28,30-31H,11H2/b8-2+/t17?,18-,20-,21-,22-,23-/m1/s1

InChIKey:
OTBWOFBYEYFNNC-YDWCALSJSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))CC#N))O)))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O))O

Functional groups:
CC#N, CO, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(Oc2ccccc2)OC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OC2CCCCC2)OC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC2CCCCC2)CC1

---

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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.762

---

Chemical structure download