Aspergillumarin B
PubChem CID: 38347996
Connections displayed (default: 10).
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| Compound Synonyms | Aspergillumarin B, (3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydroisochromen-1-one, (3R)-8-hydroxy-3-((4S)-4-hydroxypentyl)-3,4-dihydroisochromen-1-one, CHEMBL2332661, CHEBI:203361, (3R)-8-hydroxy-3-(4-hydroxypentyl)-3,4-dihydroisochromen-1-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JDIGWVAMJGGRBY-GXSJLCMTSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.427 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.122 |
| Compound Name | Aspergillumarin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1951894666666667 |
| Inchi | InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9-,11+/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arbutus Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Taurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buchenavia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all