dipsacus saponin B
PubChem CID: 3081325
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| Compound Synonyms | Dipsacus saponin B, 152406-42-3, (3beta,4alpha)-3-((O-6-Deoxy-alpha-L-mannopyranosyl-(1-6)-O-(beta-D-glucopyranosyl-(1-4))-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid, 3-((O-6-Deoxy-alpha-L-mannopyranosyl-(1-6)-O-(beta-D-glucopyranosyl-(1-4))-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxyolean-12-en-28-oic acid (3beta,4alpha)-, Hederagenin-3-O-glucopyranosyl-1-4-(rhamnopyranosyl-1-6)-glucopyranosyl-1-3-rhamnopyranosyl-1-2-arabinopyranoside, Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-6)-O-(beta-D-glucopyranosyl-(1-4))-O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabino-pyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 413.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2C(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC(CC3CCCCC3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@H]O[C@H][C@H]CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))O[C@H]CC[C@]CC6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C59H96O26 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)C(OC5CCCCO5)C4OC4OCCCC4OC4CCCCO4)CCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFQHPZLNJGZIIH-DELHDUSRSA-N |
| Fcsp3 | 0.9491525423728814 |
| Logs | -2.964 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.088 |
| Synonyms | dipsacus saponin b |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | dipsacus saponin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.62 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1221.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.085424200000006 |
| Inchi | InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,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-,55-,56?,57+,58+,59-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@@]5([C@H]6CC=C7[C@H]8CC(CC[C@@]8(CC[C@]7([C@@]6(CCC5C4(C)CO)C)C)C(=O)O)(C)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)O)O)O)O |
| Nring | 10.0 |
| 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 Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dipsacus Inermis (Plant) Rel Props:Reference:ISBN:9788185042145