| Phytochemical Name : Lycopersicin |
| PCNDIDL0114 |
| Pubchem CID : 28523 |
| Molecular formula: C50H83NO21 |
| Canonical SMILES : CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1 |
Synonymes : Tomatine|Lycopersicin|alpha-Tomatine|A''-Tomatidine|Tomatin|17406-45-0|Tomatidine, glycoside|CHEBI:9630|HSDB 3558|NSC 9223|EINECS 241-429-5|NSC 234440|BRN 0078250|AI3-17141|DTXSID5040413|C50H83NO21|UNII-31U6547O08|31U6547O08|(3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside|(3beta,5alpha,22beta,25S)-Spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl)-(1-3))-O-(beta-D-glucopyranosyl-(1-4)-beta-D-Galactopyranoside|4-27-00-01954 (Beilstein Handbook Reference)|beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-xylopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-|beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-|.alpha.-Tomatine|(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside|beta-D-Galactopyranoside, (3beta,5alpha,22beta,25S)-spirosolan-3-yl O-beta-D-glucopyranosyl-(1->2)-O-(beta-D-xylopyranosyl)-(1->3)-O-beta-D-glucopyranosyl-(1->4)-|NSC-9223|C50-H83-N-O21|NSC-234440|(3beta,5alpha,25S)-spirosolan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside|Tomatine from Tomato|Tomatine; Lycopersicin|TOMATINE [HSDB]|TOMATINE [MI]|SCHEMBL239168|CHEMBL525778|DTXCID3020413|.beta.-D-Galactopyranoside, (3.beta.,5.alpha.,22.beta.,25S)-spirosolan-3-yl O-.beta.-D-glucopyranosyl-(1.fwdarw.2)-O-[.beta.-D-xylopyranosyl-(1.fwdarw.3)]-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-|.beta.-D-Galactopyranoside, (3.beta.,5.alpha.,22.beta.,25S)-spirosolan-3-yl O-.beta.-D-glucopyranosyl-(1?2)-O-[.beta.-D-xylopyranosyl-(1?3)]-O-.beta.-D-glucopyranosyl-(1?4)-|CC12CCC3C(CCC4CC(CCC34C)OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC8OC(CO)C(O)C(O)C8O)C(O)C5O)C2CC9OC%10(CCC(C)CN%10)C(C)C19|HY-N2166|Tox21_111530|BDBM50480249|LMST01150015|s9444|AKOS040756083|CCG-270615|CS-T-62138|MS-31885|CAS-17406-45-0|LS-154437|CS-0019466|T3636|Q288051|(22S,25S)-5alpha-spirosolan-3beta-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.430 |
| Log Po/w (XLOGP3) : -0.650 |
| Log Po/w (WLOGP) : -3.080 |
| Log Po/w (MLOGP) : -3.690 |
| Log Po/w (SILICOS-IT) : -4.020 |
| Consensus Log Po/w : -1.400 |