Molecule

None

AlkaPlorer ID: AK319400

Synonym: None

IUPAC Name: None

Structure

SMILES: C=CC1=C(C)C2=CC3=NC(=C4C5=NC(=CC6=C(CC)C(C)=C(C=C1N2)[N-]6)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C

InChI: InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H2,56,57,58,59,61)/p-1/b34-26+/t32-,33-,37+,41+,51-/m1/s1

InChIKey: LAEIDRAOOQZVDM-DFJNACPPSA-M

Reference

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Callicarpa macrophylla	Callicarpa	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Curcuma heyneana	Curcuma	Zingiberaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Potamophylax latipennis	Potamophylax	Limnephilidae	Trichoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Costus afer	Costus	Costaceae	Zingiberales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chaiturus marrubiastrum	Chaiturus	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Withania adpressa	Withania	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Codonopsis clematidea	Codonopsis	Campanulaceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Leucas cephalotes	Leucas	Lamiaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 870.2119999999994

TPSA？: 125.34000000000002

MolLogP？: 13.132239999999978

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001393	C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.C=Cc1c(C)c2n3c1C=C1C(C)=C(CC)C4=[N+]1[Mg-2]31n3c(c(C)c5c3=C(C3=[N+]1C(=C2)[C@@H](C)[C@@H]3CCC(=O)O)[C@@H](C(=O)OC)C5=O)=C4>>C=Cc1c(C)c2cc3nc(c4c5nc(cc6[n-]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C	MNXR149258