Cleistanthoside A
PubChem CID: 158941
Connections displayed (default: 10).
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| Compound Synonyms | Cleistanthoside A, 86402-39-3, DTXSID90235526, Naphtho(2,3-c)furan-1(3H)-one, 9-(1,3-benzodioxol-5-yl)-4-((2-O-beta-D-glucopyranosyl-3,4-di-O-methyl-beta-D-xylopyranosyl)oxy)-6,7-dimethoxy-, CHEMBL3298958, DTXCID20158017 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C34H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBVKVMLXAUHJEJ-LXOHQACASA-N |
| Fcsp3 | 0.5 |
| Logs | -4.954 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.792 |
| Compound Name | Cleistanthoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.636404400000003 |
| Inchi | InChI=1S/C34H38O16/c1-40-19-8-15-16(9-20(19)41-2)29(17-11-44-32(39)25(17)24(15)14-5-6-18-21(7-14)47-13-46-18)49-34-31(30(43-4)23(42-3)12-45-34)50-33-28(38)27(37)26(36)22(10-35)48-33/h5-9,22-23,26-28,30-31,33-38H,10-13H2,1-4H3/t22-,23-,26-,27+,28-,30+,31-,33+,34+/m1/s1 |
| Smiles | CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC3=C4COC(=O)C4=C(C5=CC(=C(C=C53)OC)OC)C6=CC7=C(C=C6)OCO7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Doronicum Pardalianches (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all