Chushizisin I
PubChem CID: 42639663
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| Compound Synonyms | CHUSHIZISIN I, 4-((3S,3aR,6S,6aR)-6-((2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)phenol, 4-[(3S,3aR,6S,6aR)-6-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol, CHEMBL560168, 1142925-39-0 |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(3S,3aR,6S,6aR)-6-[(2S,3R)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C28H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTNCSBDPDVORAW-GGCVXMFDSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Chushizisin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.70352642857143 |
| Inchi | InChI=1S/C28H28O7/c1-32-24-11-17(10-20-21(12-29)27(35-28(20)24)16-4-8-19(31)9-5-16)26-23-14-33-25(22(23)13-34-26)15-2-6-18(30)7-3-15/h2-11,21-23,25-27,29-31H,12-14H2,1H3/t21-,22-,23-,25+,26+,27+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC=C(C=C3)O)[C@@H]4[C@H]5CO[C@@H]([C@H]5CO4)C6=CC=C(C=C6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients