Milicifoline A
PubChem CID: 44424816
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| Compound Synonyms | MILICIFOLINE A, CHEMBL228518 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(6aS,6bR,8aS,11R,14aR)-2,5-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-10-oxo-6,6a,7,8,9,11,12,12a,13,14-decahydro-5H-picen-3-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C36H46O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDYANKPIJWCAEB-PYESCWIDSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.229 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.87 |
| Compound Name | Milicifoline A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.324 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.107205027906979 |
| Inchi | InChI=1S/C36H46O7/c1-19-14-28-33(3,18-26(19)40)10-12-36(6)29-17-24(38)30-20(2)31(43-32(41)21-8-9-23(37)27(15-21)42-7)25(39)16-22(30)34(29,4)11-13-35(28,36)5/h8-9,15-16,19,24,28-29,37-39H,10-14,17-18H2,1-7H3/t19-,24?,28?,29?,33+,34+,35+,36-/m1/s1 |
| Smiles | C[C@@H]1CC2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3CC(C5=C(C(=C(C=C54)O)OC(=O)C6=CC(=C(C=C6)O)OC)C)O)C)C)C)(CC1=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients