Dendronobiloside B
PubChem CID: 11761556
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| Compound Synonyms | DENDRONOBILOSIDE B, CHEMBL458760 |
|---|---|
| Ghose Rule | True |
| 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(CCC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Copacamphane sesquiterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@@H][C@H]CC[C@][C@@H]6CC[C@]5O)CO))))))C))))CC)C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,3aR,4R,5R,7aS)-1-hydroxy-1-(hydroxymethyl)-7a-methyl-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-inden-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 | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H38O8 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCCC3CCCC32)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSBVLCNEJFYMMI-MQXSHROSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 6alpha1012-trihydroxypicrotoxane 10-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC |
| Compound Name | Dendronobiloside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2782674000000003 |
| Inchi | InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC[C@@]2(CO)O)C |
| 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:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all