Acanthothamine
AlkaPlorer ID: AK170504
Synonym: '8R-(8R*,9R*,10R*,11S*,12S*,13R*,14R*,15S*,18S*,19S*,20S*,21S*,22R*)-13,14,21-Tris(acetyloxy)-12-(acetyloxy)methyl-7,8,9,10,12,13,14,15,18,19-decahydro-10,20,22-trihydroxy-8,18,19,20-tetramethyl-8,11-Epoxy-9,12-ethano-11,15-methano-11H-1,8dioxacycloheptadecino4,3-bpyridine-5,17-dione'
IUPAC Name: [(1S,3R,13S,14R,17S,18R,19R,20R,21S,22S,23R,24S,25S)-18,19,21-triacetyloxy-22,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](O)[C@@H]3[C@H](O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1[C@@H](C)[C@@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
InChI: InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3/t14-,15+,21+,23-,24-,25-,26+,27-,28-,31-,32-,33+,34-/m0/s1
InChIKey: XXXXUOXJKJTNHS-GOMDTMBRSA-N
Reference
Acanthothamine, a sesquiterpenoid alkaloid from Acanthothamnus aphyllus
PubChem CID: 163079561
LOTUS: LTS0204618
SuperNatural Ⅲ: SN0443047-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Acanthothamnus aphyllus | Acanthothamnus | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 721.7090000000003
TPSA？: 240.61
MolLogP？: -0.1080999999999958
Number of H-Donors: 3
Number of H-Acceptors: 17
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|