milicifoline B
PubChem CID: 16736867
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| Compound Synonyms | milicifoline B, CHEMBL375686 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,6R,9S,12R,15S,18R,26S)-6,9,12,15,18,23,31,34-octamethyl-28-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,20,22,33-pentaen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.2 |
| Molecular Formula | C43H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKMJXPLHBAYNQG-YOICIQAESA-N |
| Fcsp3 | 0.6976744186046512 |
| Logs | -7.582 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.816 |
| Compound Name | milicifoline B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.801312539130434 |
| Inchi | InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)46-37-29(6)31-13-14-35-39(8,32(31)22-34(37)45-42)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27?,30?,35?,36?,38+,39+,40-,41+,42+,43+/m1/s1 |
| Smiles | C[C@@H]1CC2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3C=CC5=C(C6=C(C=C54)O[C@]78CC=C([C@@]7(O6)CC(CCC8C)C(=C)C)C)C)C)C)C)(CC1=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients