Calanolide E2
PubChem CID: 454259
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| Compound Synonyms | Calanolide E, 142566-61-8, Calanolide E2, 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one, CHEBI:65554, Calanolide E2 (diastereoisomer of calanolide E1), Calanolide E1,E2, calanolide E1, 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano(2,3-f)chromen-8-one, CHEMBL92735, SFA56661, NSC692287, AKOS032961790, NSC-692287, DA-71868, FS-10347, Q27134007, B0005-476475, 179605-71-1, 2,2-Dimethyl-5-hydroxy-6-(1-oxo-2-methyl-3-hydroxybutyl)-10-propyl-benzo[1,2-b'4,3-b']dipyran-8-one, 5-hydroxy-6-(3-hydroxy-2-methyl-butanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one, 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9H,10H-pyrano[2,3-h]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVXVUACNNIWBIU-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.561 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.81 |
| Compound Name | Calanolide E2 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.666323428571429 |
| Inchi | InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3 |
| Smiles | CCCC1CC(=O)OC2=C(C(=C3C=CC(OC3=C12)(C)C)O)C(=O)C(C)C(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Calophyllum Teysmannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all