Mammeasin B
PubChem CID: 66559531
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| Compound Synonyms | Mammeasin B, ((1S)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl)propyl) acetate, [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate, CHEMBL2064607 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORNWXFDALTWWQH-SJQUQUAPSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.046 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.174 |
| Compound Name | Mammeasin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.093474755555558 |
| Inchi | InChI=1S/C29H38O7/c1-8-23(35-19(7)30)21-15-24(32)36-29-25(21)27(33)20(13-12-18(6)11-9-10-16(2)3)28(34)26(29)22(31)14-17(4)5/h10,12,15,17,23,33-34H,8-9,11,13-14H2,1-7H3/b18-12+/t23-/m0/s1 |
| Smiles | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)C/C=C(\C)/CCC=C(C)C)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boehmeria Siamensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Siamensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Clinacanthus Siamensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Eria Siamensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mammea Longifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mammea Suriga (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Reference: