Summary

IMPPAT Phytochemical identifier: IMPHY003158

Phytochemical name: [(1R,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,1

Synonymous chemical names:
10-deacetyl cephalomannine, 10-deacetylcephalomannine

External chemical identifiers:
CID:24721591

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Chemical structure information

SMILES:
C/C=C(/C(=O)N[C@H]([C@H](C(=O)O[C@H]1C[C@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)C

InChI:
InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43-/m0/s1

InChIKey:
ADDGUHVEJPNWQZ-FMHZEHHGSA-N

DeepSMILES:
C/C=C/C=O)N[C@H][C@H]C=O)O[C@H]C[C@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))O)))C))O))))))OC=O)C)))))))))))O))cccccc6)))))))))C

Functional groups:
C/C=C(C)C(=O)NC, CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.214

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Chemical structure download