Carasinol B
PubChem CID: 11309056
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| Compound Synonyms | Carasinol B, 777857-86-0, DTXSID80461832, 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol, [3,4'-Bibenzofuran]-6,6'-diol, 3'-(3,5-dihydroxyphenyl)-4-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)tetrahydro-2,5-bis(4-hydroxyphenyl)-3-furanyl]-2,2',3,3'-tetrahydro-2,2'-bis(4-hydroxyphenyl)-, (2R,2'S,3R,3'S)-rel-(+)-, 5-((2S,3R,4S,5R)-4-((2S,3S)-3-((2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl)-2,5-bis(4-hydroxyphenyl)oxolan-3-yl)benzene-1,3-diol, DTXCID70412651, CGB85786, AKOS040761461, FS-8173, CS-0149387, Q55240 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C56H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAUCCLKIJHMTND-HFRYPGABSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.103 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.242 |
| Compound Name | Carasinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 924.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.124403608695655 |
| Inchi | InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-47(31-17-37(61)21-38(62)18-31)49-43(23-41(65)25-45(49)67-53)52-50-44(24-42(66)26-46(50)68-55(52)29-5-13-35(59)14-6-29)51-48(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(51)30-7-15-36(60)16-8-30/h1-26,47-48,51-66H/t47-,48+,51-,52+,53+,54-,55-,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC(=CC(=C1)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients