Sorocein F
PubChem CID: 44559966
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| Compound Synonyms | sorocein F, (5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a,9-tris(3-methylbut-2-enyl)-(1)benzofuro(3,2-b)chromen-11-one, (5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a,9-tris(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one, CHEMBL459820, 163687-42-1 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5aR,10aS)-1,3,8,10a-tetrahydroxy-2,5a,9-tris(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVONLTGCBHODBW-LOYHVIPDSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -3.059 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.916 |
| Compound Name | Sorocein F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.323089000000002 |
| Inchi | InChI=1S/C30H34O7/c1-16(2)7-9-19-23(32)15-24-25(26(19)33)28(34)30(35)29(36-24,14-13-18(5)6)21-11-12-22(31)20(27(21)37-30)10-8-17(3)4/h7-8,11-13,15,31-33,35H,9-10,14H2,1-6H3/t29-,30-/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=C(C3=O)C(=C(C(=C4)O)CC=C(C)C)O)CC=C(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all