Verbascosaponin
PubChem CID: 101625627
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| Compound Synonyms | Ilwensisaponin A, Verbascosaponin, Mimengoside A, PQ38DB9VK2, 141896-30-2, UNII-PQ38DB9VK2, beta-D-Galactopyranoside, (3beta,4alpha)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-o-beta-D-glucopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->2))-6-deoxy-, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,4.ALPHA.)-13,28-EPOXY-23-HYDROXYOLEAN-11-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4)-O-.BETA.-D-GLUCOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-6-DEOXY-, DTXSID901316736, beta-D-Galactopyranoside, (3beta,4alpha)-13,28-epoxy-23-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->2)]-6-deoxy- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C3CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))CO7))))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCOC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C3OC3CCCCO3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H88O21 |
| Scaffold Graph Node Bond Level | C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCC(OC5CCC(OC6CCCCO6)CO5)C4OC4CCCCO4)CCC3C12 |
| Inchi Key | FFKHYLGULXFXII-IVWPYUJTSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | mimengoside a |
| Functional Groups | CC=CC, CO, COC, CO[C@@H](C)OC |
| Compound Name | Verbascosaponin |
| Exact Mass | 1072.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.58 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1073.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H88O21/c1-24-32(58)35(61)38(64)44(68-24)73-41-27(21-56)71-46(40(66)37(41)63)74-42-33(59)25(2)69-47(43(42)75-45-39(65)36(62)34(60)26(20-55)70-45)72-31-11-12-49(5)28(50(31,6)22-57)9-13-51(7)29(49)10-14-54-30-19-48(3,4)15-17-53(30,23-67-54)18-16-52(51,54)8/h10,14,24-47,55-66H,9,11-13,15-23H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,49-,50-,51+,52-,53+,54-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=C[C@@]89[C@]7(CC[C@@]1([C@H]8CC(CC1)(C)C)CO9)C)C)C)C)O)CO)O)O)O |
| 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 Buddleja Officinalis (Plant) Rel Props:Reference:ISBN:9788185042145