Protoveratrine A
AlkaPlorer ID: AK016067
Synonym: None
IUPAC Name: [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate
Structure
SMILES: CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)CC)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O
InChI: InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
InChIKey: HYTGGNIMZXFORS-MGYKWWNKSA-N
Reference
Alkaloids ofVeratrum oxysepalum
PubChem CID: 8931
CAS: 11016-42-5
LOTUS: LTS0141614
SuperNatural Ⅲ: SN0139107-10
NPASS: NPC309249
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Veratrum oxysepalum | Veratrum | Melanthiaceae | Liliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Veratrum nigrum | Veratrum | Melanthiaceae | Liliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 793.9480000000001
TPSA？: 218.82
MolLogP？: 1.6072000000000026
Number of H-Donors: 5
Number of H-Acceptors: 15
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Solute carrier organic anion transporter family member 1B1 | Inhibition | 93.58 | % | 10.1124/mol.112.084152 |
| Homo sapiens | Solute carrier organic anion transporter family member 1B3 | Inhibition | 77.86 | % | 10.1124/mol.112.084152 |