Summary

IMPPAT Phytochemical identifier: IMPHY009552

Phytochemical name: Naheedin

Synonymous chemical names:
naheedin

External chemical identifiers:
CID:129754

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Chemical structure information

SMILES:
CCC([C@H]1O[C@@H]([C@H](C1)[C@@H]1CC=C2[C@@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)O)C

InChI:
InChI=1S/C32H48O6/c1-9-17(2)22-14-19(28(36)38-22)20-10-11-23-31(20,7)16-21(34)27-30(6)13-12-25(35)29(4,5)24(30)15-26(32(23,27)8)37-18(3)33/h11-13,17,19-22,24,26-28,34,36H,9-10,14-16H2,1-8H3/t17?,19-,20+,21-,22+,24+,26-,27-,28+,30+,31+,32-/m1/s1

InChIKey:
WDFBTQUPHDHIQD-YUOXBHLDSA-N

DeepSMILES:
CCC[C@H]O[C@@H][C@H]C5)[C@@H]CC=C[C@@]5C)C[C@@H]O)[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C)))))))))))))))))))O))))C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC=C(C)C, CO, CO[C@@H](C)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.392

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Chemical structure download