(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 3,4-dimethoxybenzoate
AlkaPlorer ID: AK265779
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] 3,4-dimethoxybenzoate
Structure
SMILES: COC1=CC=C(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)C=C1OC
InChI: InChI=1S/C37H53NO10/c1-19-6-11-27-34(3,42)29-21(17-38(27)16-19)22-15-36-26(37(22,44)31(40)30(29)39)10-9-25-33(36,2)13-12-28(35(25,43)18-47-36)48-32(41)20-7-8-23(45-4)24(14-20)46-5/h7-8,14,19,21-22,25-31,39-40,42-44H,6,9-13,15-18H2,1-5H3/t19-,21-,22-,25-,26+,27-,28-,29+,30+,31-,33-,34+,35+,36+,37-/m0/s1
InChIKey: XPDKTLXWJFTMIC-BILFOFRJSA-N
Reference
A steroidal alkaloid from Veratrum oblongum
PubChem CID: 162972808
LOTUS: LTS0209826
SuperNatural Ⅲ: SN0436240-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Veratrum oblongum | Veratrum | Melanthiaceae | Liliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 671.8280000000001
TPSA？: 158.38
MolLogP？: 2.139500000000001
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|