Lespecyrtin H1
PubChem CID: 45269771
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| Compound Synonyms | Lespecyrtin H1, (6bR,10aS)-8-((2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl)methyl)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-(1)benzofuro(3,2-c)chromen-6-one, (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one, CHEMBL559191, 1103684-16-7 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6bR,10aS)-8-[[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methyl]-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6b,10a-dihydro-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C50H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAVZTJIGFNIHRN-IPQOFHBNSA-N |
| Fcsp3 | 0.3 |
| Logs | -0.88 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.16 |
| Compound Name | Lespecyrtin H1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 812.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.128060533333333 |
| Inchi | InChI=1S/C50H52O10/c1-24(2)9-13-28-17-35(40(53)22-38(28)51)48-33(34-21-41(54)45(56)32(46(34)59-48)16-12-27(7)8)19-30-20-37-43-49(60-47(37)31(44(30)55)15-11-26(5)6)36-18-29(14-10-25(3)4)39(52)23-42(36)58-50(43)57/h9-12,17-18,20-23,37,47,51-56H,13-16,19H2,1-8H3/t37-,47-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2=C(C3=CC(=C(C(=C3O2)CC=C(C)C)O)O)CC4=C[C@H]5[C@@H](C(=C4O)CC=C(C)C)OC6=C5C(=O)OC7=C6C=C(C(=C7)O)CC=C(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients