Summary

IMPPAT Phytochemical identifier: IMPHY001276

Phytochemical name: Polacandrin

Synonymous chemical names:
polacandrin

External chemical identifiers:
CID:44584607, ChEMBL:CHEMBL473055, ChEBI:66768, ZINC:ZINC000044417100

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@@]3(C)[C@H](O)C[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C)(C)C)O

InChI:
InChI=1S/C30H52O5/c1-25(2)19-10-13-27(5)20(30(19,8)22(33)16-21(25)32)15-18(31)24-17(9-12-28(24,27)6)29(7)14-11-23(35-29)26(3,4)34/h17-24,31-34H,9-16H2,1-8H3/t17-,18+,19-,20-,21+,22+,23-,24-,27+,28+,29-,30-/m0/s1

InChIKey:
ZDMWPLUKUXQVLI-QXTFULOPSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@@]C)[C@H]O)C[C@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@H]CC5))[C@]C)CC[C@H]O5)CO)C)C))))))))C))C)))))C)C))O

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.147

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Chemical structure download