Suffruticosol B
PubChem CID: 10652146
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| Compound Synonyms | Suffruticosol B, XVN93LV7JX, 220936-87-8, UNII-XVN93LV7JX, BENZ(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-, Rel-(3R,4R,4aR,5S,9bR,10S)-3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)benz(5,6)azuleno(7,8,1-cde)benzofuran-2,6,8-triol, Benz[5,6]azuleno[7,8,1-cde]benzofuran-2,6,8-triol, 3-(3,5-dihydroxyphenyl)-3,4,4a,5,9b,10-hexahydro-4,5,10-tris(4-hydroxyphenyl)-, (3R,4R,4aR,5S,9bR,10S)-rel-, CHEMBL3103855 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,3R,9S,10R,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C42H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBGBQHRAJPLAPN-BTJJUUGGSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Suffruticosol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 680.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.627948741176473 |
| Inchi | InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40+,42+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients