Decursinol angelate
PubChem CID: 776123
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| Compound Synonyms | Decursinol angelate, 130848-06-5, Acutilobin, LXU5241LCL, UNII-LXU5241LCL, [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S-(Z))-, (S)-8,8-dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl (Z)-2-methylbut-2-enoate, Decursinolangelate, Decursinol angelate (Standard), (S)-(+)-Decursinol Angelate, CHEMBL1631594, SCHEMBL14310264, HY-N4322R, AGABNGOXUSXQDD-XKGFZTIGSA-N, DTXSID401315533, FFA84806, HY-N4322, s3819, AKOS037514990, CCG-267791, Decursinol angelate - Bio-X trade mark, AC-35167, BD300081, DA-52394, MS-24919, CS-0032746, NS00116248, E80810 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AGABNGOXUSXQDD-XKGFZTIGSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.702 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.411 |
| Compound Name | Decursinol angelate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2398901333333336 |
| Inchi | InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
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FOUND_INto/from Aconitum Gigas (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Angelica Lucida (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Angelica Nubigena (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Angelica Officinalis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Angelica Pachycarpa (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Angelica Sylvestris (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Angelica Talwaniana (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Angelica Tarokoensis (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Angelica Tenuissima (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Araiostegia Divaricata (Plant) Rel Props:Reference: - 31. Outgoing r'ship
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FOUND_INto/from Cordia Sinensis (Plant) Rel Props:Reference: - 41. Outgoing r'ship
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FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Reference: - 52. Outgoing r'ship
FOUND_INto/from Larrea Divaricata (Plant) Rel Props:Reference: - 53. Outgoing r'ship
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FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Reference: - 55. Outgoing r'ship
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FOUND_INto/from Neottia Sinensis (Plant) Rel Props:Reference: - 57. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Reference: - 58. Outgoing r'ship
FOUND_INto/from Peucedanum Dhana (Plant) Rel Props:Reference: - 59. Outgoing r'ship
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FOUND_INto/from Peucedanum Grande (Plant) Rel Props:Reference: - 61. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Reference: - 62. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Reference: - 63. Outgoing r'ship
FOUND_INto/from Peucedanum Longifolium (Plant) Rel Props:Reference: - 64. Outgoing r'ship
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FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Reference: - 68. Outgoing r'ship
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FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
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FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Schefflera Divaricata (Plant) Rel Props:Reference: - 81. Outgoing r'ship
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FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference: - 85. Outgoing r'ship
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FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 88. Outgoing r'ship
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