Cussonoside A
PubChem CID: 171596
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| Compound Synonyms | Cussonoside A, 57539-70-5, CHEMBL540943, [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylate, Kizuta Cirensenoside O Saponin K3, HN saponin H, DTXSID801346774, BDBM50322752, Hederagenin 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester, 3beta,23-dihydroxyolean-12-en-28-oic acid O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosy1-(1->6)-beta-D-glucopyranosy1 ester, alpha-L-rhamnopyranosyl(1-->4)-beta-D-glucopyranosyl(1-->6)- beta-D-glucopyranosyl ester of hederagenin, Olean-12-en-28-oic acid, 3,23-dihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta,4alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC(CCC2CCC(CC3CCCCC3)CC2)C1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-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-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H78O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCC(COC2CCC(OC3CCCCO3)CO2)O1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGSBJLPWANWGED-HYXYOFMCSA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.513 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.868 |
| Synonyms | cussonoside a. |
| Functional Groups | CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Cussonoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.796030800000003 |
| Inchi | InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-41,49-59H,9-21H2,1-7H3/t22-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45-,46+,47+,48-/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 8.0 |
| 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 Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hedera Nepalensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all