Dendroside A
PubChem CID: 10341857
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DENDROSIDE A, CHEMBL464632 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3CC3C3CCCC23)CC1 |
| Np Classifier Class | Cycloeudesmane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]O)CC[C@@H][C@H][C@H][C@@H]7CC[C@H]5C))))))[C@]3C)CO))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3CC3C3CCCC23)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,1aR,4S,4aS,7R,7aS,7bS)-4-hydroxy-1-(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O8 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC3CC3C3CCCC23)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLLIKADUPHWUDA-ULCGBSGMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10beta1214-trihydroxyalloaromadendrane 14-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | Dendroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.010468200000001 |
| Inchi | InChI=1S/C21H36O8/c1-10-3-4-11-14(10)15-12(20(15,2)8-23)5-6-21(11,27)9-28-19-18(26)17(25)16(24)13(7-22)29-19/h10-19,22-27H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@H]([C@@]3(C)CO)CC[C@]2(CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all