Sarmentosumin A
PubChem CID: 56600474
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| Compound Synonyms | Sarmentosumin A, CHEBI:69675, (2S)-5,7-dihydroxy-8-((2-hydroxy-5-((2-hydroxy-5-((2-hydroxyphenyl)methyl)phenyl)methyl)phenyl)methyl)-6-((2-hydroxyphenyl)methyl)-2-phenyl-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one, CHEMBL1835962, Q27138016 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C43H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFIDXEMAMVCCCW-KDXMTYKHSA-N |
| Fcsp3 | 0.1395348837209302 |
| Logs | -3.843 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.771 |
| Compound Name | Sarmentosumin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.665321541176471 |
| Inchi | InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-33-41(49)32(22-29-11-5-7-13-35(29)45)42(50)40-38(48)24-39(51-43(33)40)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=CC=CC=C3O)O)CC4=C(C=CC(=C4)CC5=C(C=CC(=C5)CC6=CC=CC=C6O)O)O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthosyris Paulo-Alvinii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Betula Alnoides (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oocystis Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phoebe Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rubus Pileatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all