Jujuboside A
PubChem CID: 51346169
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jujuboside A, 55466-04-1, PN3SW9GZ6X, EX-A8003C, CHEBI:177582, DTXSID601317892, GLXC-13395, Jujuboside A, >=97% (HPLC), HY-N0659, AKOS025311230, CCG-270655, CS-7861, OJ09904, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-glucopyranosyl-(1-->3)]-, S9213, C17831, (3?,16?,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-?-L-mannopyranosyl-(1?2)-O0[O-?-D-glucopyranosyl-(1?6)-O-[?-D -xylopyranosyl-(1?2)-?-D-glucopyranosyl-(1?3)]-?-L-arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->6)-O-[beta-D-xylopyranosyl-(1-->2)]-beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H94O26 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVKRFLVYJLIZFD-OQVAHBRNSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -2.97 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.603 |
| Synonyms | jujuboside a |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | Jujuboside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.6 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1207.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.447056800000006 |
| Inchi | InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
| Nring | 11.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients