Maytenone
PubChem CID: 44558957
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| Compound Synonyms | maytenone, (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo(14.10.2.02,11.02,15.05,10.017,26.020,25)octacosa-11,17(26)-diene-13,27-dione, (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione, CHEMBL503196 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,5S,10S,14R,15R,16R,20S,25S,28R)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-di(propan-2-yl)heptacyclo[14.10.2.02,11.02,15.05,10.017,26.020,25]octacosa-11,17(26)-diene-13,27-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C40H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIBQGXZPEAWMMS-JKOYJTFMSA-N |
| Fcsp3 | 0.85 |
| Logs | -6.331 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.618 |
| Compound Name | Maytenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.071779200000003 |
| Inchi | InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32+,36-,37-,38-,39-,40+/m0/s1 |
| Smiles | CC(C)[C@]1([C@@H]2[C@@H]3[C@]4(CC[C@@H]5[C@@](C4=CC(=O)[C@]3(C(C)C)O)(CCCC5(C)C)C)[C@H](C1=O)C6=C2CC[C@@H]7[C@@]6(CCCC7(C)C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Globosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients