Dipsacus saponin C
PubChem CID: 3083455
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| Compound Synonyms | Dipsacus saponin C, 152406-43-4, (3beta,4alpha)-3-((O-6-Deoxy-alpha-L-mannopyranosyl-(1-4)-O-(O-beta-D-xylopyranosyl-(1-4)-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-(1-4)-O-(O-beta-D-xylopyranosyl-(1-4)-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)-, 3-((O-6-Deoxy-alpha-L-mannopyranosyl-(1-4)-O-(O-beta-D-xylopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-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-xylopyranosyl-1-4-glucopyranosyl-1-4-glucopyranosyl-1-3-(rhamnopyranosyl-1-4)-rhamnopyranosyl-1-2-arabinopyranoside, Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(O-beta-D-xylopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3))-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-, Olean-12-en-28-oic acid, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-(O-beta-D-xylopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-3))-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)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))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]C)[C@@H][C@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 94.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3C(OC4CCCCO4)COC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-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 | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C64H104O30 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)C(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZWAZSYNHVCJRX-CZMUHZJFSA-N |
| Fcsp3 | 0.953125 |
| Logs | -2.827 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.616 |
| Synonyms | dipsacus saponin c |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Dipsacus saponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1352.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1352.66 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.8086372 |
| Inchi | InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72)30(20-65)87-55)49(40(73)31(21-66)88-57)92-52-44(77)38(71)29(68)22-83-52/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,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-,53-,54-,55-,56-,57-,60-,61?,62+,63+,64-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O[C@H]7CC[C@@]8([C@H]9CC=C1[C@H]2CC(CC[C@@]2(CC[C@]1([C@@]9(CCC8C7(C)CO)C)C)C(=O)O)(C)C)C)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 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