4-hydroxy-17-methoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
PubChem CID: 10720290
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL514388 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-17-methoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOARHNDBVGTEHH-BTFIBCBDSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.365 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.542 |
| Compound Name | 4-hydroxy-17-methoxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.078465066666668 |
| Inchi | InChI=1S/C26H32O10/c1-33-21-10-14-4-2-3-5-16(28)20(35-26-25(32)24(31)23(30)22(13-27)36-26)12-15-6-8-17(29)19(11-15)34-18(21)9-7-14/h6-11,20,22-27,29-32H,2-5,12-13H2,1H3/t20?,22-,23-,24+,25-,26-/m1/s1 |
| Smiles | COC1=C2C=CC(=C1)CCCCC(=O)C(CC3=CC(=C(C=C3)O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients