(4aS,10aS)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-1-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,10a-dihydro-4H-phenanthren-9-one
PubChem CID: 145971975
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| Compound Synonyms | CHEMBL4176910 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,10aS)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-1-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,10a-dihydro-4H-phenanthren-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBWAMPRDQGPENZ-XXDASFQMSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.367 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.288 |
| Compound Name | (4aS,10aS)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-1-methylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,10a-dihydro-4H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.157060942857144 |
| Inchi | InChI=1S/C26H34O9/c1-11-5-6-26(4)16(13(11)3)9-17(29)15-8-14(7-12(2)28)24(21(31)19(15)26)35-25-23(33)22(32)20(30)18(10-27)34-25/h5,8,12,16,18,20,22-23,25,27-28,30-33H,3,6-7,9-10H2,1-2,4H3/t12?,16-,18+,20+,22-,23+,25-,26-/m0/s1 |
| Smiles | CC1=CC[C@]2([C@H](C1=C)CC(=O)C3=C2C(=C(C(=C3)CC(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients