Summary

IMPPAT Phytochemical identifier: IMPHY000777

Phytochemical name: (1R,4S,7S,10S,13R,16R)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,1

Synonymous chemical names:
deoxybouvardin

External chemical identifiers:
CID:462402

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Chemical structure information

SMILES:
COc1ccc(cc1)C[C@H]1C(=O)N[C@H](C)C(=O)N(C)[C@@H]2Cc3ccc(cc3)Oc3cc(C[C@@H](N(C2=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)C)C)ccc3O

InChI:
InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23-,24+,30-,31+,32+/m0/s1

InChIKey:
VXVGFMUNENQGFW-CRSALWQCSA-N

DeepSMILES:
COcccccc6))C[C@H]C=O)N[C@H]C)C=O)NC)[C@@H]Ccccccc6))OcccC[C@@H]NC%14=O))C))C=O)N[C@H]C=O)N[C@H]C=O)N%26C)))C))))C))))))ccc6O

Functional groups:
CC(=O)NC, CN(C)C(C)=O, CNC(C)=O, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2Cc3cccc(c3)Oc3ccc(cc3)CC(NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)CN1)C(=O)N2

Scaffold Graph/Node level:
OC1CNC(O)C2CC3CCCC(C3)OC3CCC(CC3)CC(NC(O)CNC(O)C(CC3CCCCC3)NC(O)CN1)C(O)N2

Scaffold Graph level:
CC1CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CC2CC3CCC(CC3)CC3CCCC(C3)CC(CC2C)C(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 1.407

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Chemical structure download