(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 4-hydroxy-3-methoxybenzoate
AlkaPlorer ID: AK116672
Synonym: None
IUPAC Name: [(1S,2S,5S,6S,9S,10S,13R,15S,16S,20S,23S,24S,25R,26R,27S)-1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.02,13.05,10.06,13.016,25.018,23]heptacosan-9-yl] 4-hydroxy-3-methoxybenzoate
Structure
SMILES: COC1=CC(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)[C@@H](O)[C@H](O)[C@H]7[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@@H]6C[C@@]53OC[C@]24O)=CC=C1O
InChI: InChI=1S/C36H51NO10/c1-18-5-10-26-33(3,42)28-20(16-37(26)15-18)21-14-35-25(36(21,44)30(40)29(28)39)9-8-24-32(35,2)12-11-27(34(24,43)17-46-35)47-31(41)19-6-7-22(38)23(13-19)45-4/h6-7,13,18,20-21,24-30,38-40,42-44H,5,8-12,14-17H2,1-4H3/t18-,20-,21-,24-,25+,26-,27-,28+,29+,30-,32-,33+,34+,35+,36-/m0/s1
InChIKey: OTYDNJCLSWPYRM-OLGPYGSWSA-N
Reference
A steroidal alkaloid from Veratrum oblongum
PubChem CID: 162954437
LOTUS: LTS0136753
SuperNatural Ⅲ: SN0275175-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Veratrum oblongum | Veratrum | Melanthiaceae | Liliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 657.8010000000002
TPSA？: 169.38
MolLogP？: 1.8365000000000005
Number of H-Donors: 6
Number of H-Acceptors: 11
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|