Calopolyanolide D
PubChem CID: 11200591
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| Compound Synonyms | (2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione, (2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano(2,3-h)chromene-4,8-dione, CHEMBL456953, 754214-30-7 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,10S)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-phenyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDBZTZISXRIMID-VKJFTORMSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.735 |
| Compound Name | Calopolyanolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0365636 |
| Inchi | InChI=1S/C25H26O5/c1-13(2)10-11-17-23(28)21-22(27)14(3)15(4)29-25(21)20-18(12-19(26)30-24(17)20)16-8-6-5-7-9-16/h5-10,14-15,18,28H,11-12H2,1-4H3/t14-,15+,18+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C3=C2[C@@H](CC(=O)O3)C4=CC=CC=C4)CC=C(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all