Casearborin D
PubChem CID: 10460317
Connections displayed (default: 10).
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| Compound Synonyms | Casearborin D, [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate, ((1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-((2E)-3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo(d)(2)benzofuran-5-yl) 4-hydroxybenzoate, CHEMBL500119, BDBM50097554, 272771-17-2 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | BTSDTWZLDJUDMR-VICZHGOXSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | Casearborin D |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | P04191 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxybenzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C31H38O9/c1-7-17(2)12-13-30(6)18(3)14-26(35)31-24(28(37-19(4)32)40-29(31)38-20(5)33)15-23(16-25(30)31)39-27(36)21-8-10-22(34)11-9-21/h7-12,15,18,23,25-26,28-29,34-35H,1,13-14,16H2,2-6H3/b17-12+/t18-,23+,25+,26+,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@]23[C@H]([C@]1(C)C/C=C(\C)/C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)OC(=O)C4=CC=C(C=C4)O)O |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C31H38O9 |
- 1. Outgoing r'ship
FOUND_INto/from Brugmansia Arborea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Casearia Esculenta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Casearia Graveolens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Casearia Grewiaefolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Casearia Ovata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Casearia Sylvestris (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Casearia Tomentosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Casearia Vareca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Datura Arborea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Erica Arborea (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Harpullia Arborea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Mastixia Arborea (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Myrica Arborea (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Reissantia Arborea (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Sorbaria Arborea (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Vernonia Arborea (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Wrightia Arborea (Plant) Rel Props:Reference: