Baccharinol
PubChem CID: 21678373
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| Compound Synonyms | Baccharinol, Baccharinol B4, Baccharin B4, Baccharinoid B 4, MLS002703043, Maytanbutacine, NSC269756, NSC-269756, SCHEMBL8527174, 63783-94-8, BACCHARINOL (B800157K385 AND F351), Verrucarin A,3'-epoxy-4'8-dihydroxy-7'-(1-hydroxyethyl)-, Verrucarin A,3'-epoxy-4',8-dihydroxy-7'-[(1R)-1-hydroxyethyl]-, (2'S,3'R,4'S,7'R,8R)- |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3R,6R,8R,12S,14R,15S,18R,19E,21Z,25R,26S)-6,15-dihydroxy-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C29H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGOCMMMDEQOCDU-APBVVRNWSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -2.564 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.938 |
| Compound Name | Baccharinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2054944000000027 |
| Inchi | InChI=1S/C29H38O11/c1-15-9-21-28(11-17(15)31)13-36-25(34)24-26(3,40-24)19(32)12-35-18(16(2)30)7-5-6-8-23(33)39-20-10-22(38-21)29(14-37-29)27(20,28)4/h5-9,16-22,24,30-32H,10-14H2,1-4H3/b7-5+,8-6-/t16-,17-,18-,19+,20-,21-,22-,24-,26-,27-,28-,29?/m1/s1 |
| Smiles | CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3(C6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients