Hederasaponin C
PubChem CID: 3037108
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hederasaponin C, Hederasaponine C [French], Hederasaponine C, NSC 104796, 27013-76-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 515.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Open-chain polyketides |
| Deep Smiles | OCCC)COCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)C)))O)))O)))O)))O))O))O))O))O))O))O))O))O))O))O))O))O))O))O))[O-]))O)))O))))CCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[[8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,24,26,28-henicosahydroxynonacosan-5-olate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C59H105O26- |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFJAJFCNDQNDIM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9491525423728814 |
| Logs | -1.222 |
| Rotatable Bond Count | 31.0 |
| Logd | -1.031 |
| Synonyms | hederasaponin c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC, C[O-] |
| Compound Name | Hederasaponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1229.69 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 1229.69 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1230.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.499670600000006 |
| Inchi | InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1 |
| Smiles | CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clematis Tibetana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 4. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hedera Nepalensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all