Summary

IMPPAT Phytochemical identifier: IMPHY001746

Phytochemical name: Salimuzzalin

Synonymous chemical names:
salimuzzalin

External chemical identifiers:
CID:15840157

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Chemical structure information

SMILES:
CC(=O)OC1OC(C=C1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)OC(=O)C

InChI:
InChI=1S/C30H40O7/c1-16(31)35-25-14-18(26(37-25)36-17(2)32)19-8-9-20-28(19,5)12-10-21-29(6)13-11-23(33)27(3,4)22(29)15-24(34)30(20,21)7/h9,11,13-14,19,21-22,24-26,34H,8,10,12,15H2,1-7H3/t19-,21+,22-,24+,25?,26?,28-,29+,30-/m0/s1

InChIKey:
POGMJXVEJYUJQY-YEOFLSRVSA-N

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

Functional groups:
CC(=O)C=CC, CC(=O)OC1C=C(C)C(OC(C)=O)O1, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5=CCOC5)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: 3.071

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Chemical structure download