Summary

IMPPAT Phytochemical identifier: IMPHY005395

Phytochemical name: Narcissiflorine

Synonymous chemical names:
narcissiflorine

External chemical identifiers:
CID:162878, ZINC:ZINC000255205397

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C(=O)O

InChI:
InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28+,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1

InChIKey:
DDHCJXBGKMDIFP-LLUWHUROSA-N

DeepSMILES:
OC[C@@H]O[C@H][C@@H][C@H]5O))O))O[C@@H][C@H]O[C@H][C@@H][C@H]6O))O))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCO5)CO4)CCC3C2C1

Scaffold Graph/Node level:
C1COC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)C1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)C1

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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: Oleanane triterpenoids

NP-Likeness score: 2.725

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Chemical structure download