Sarmentosumin D
PubChem CID: 56600677
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| Compound Synonyms | Sarmentosumin D, CHEBI:69678, (2S)-5,7-dihydroxy-6-((2-hydroxy-5-((2-hydroxy-5-((2-hydroxyphenyl)methyl)phenyl)methyl)phenyl)methyl)-8-((2-hydroxy-5-((2-hydroxyphenyl)methyl)phenyl)methyl)-2-phenyl-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one, CHEMBL1835965, Q27138019 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C50H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITTFKAGXWJOGGC-DXQCBLCSSA-N |
| Fcsp3 | 0.14 |
| Logs | -0.603 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.747 |
| Compound Name | Sarmentosumin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 786.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.18481706101695 |
| Inchi | InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(22-29)23-31-16-19-43(54)36(25-31)26-38-48(57)39(27-37-24-30(15-18-44(37)55)21-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,22,24-25,46,51-55,57-58H,20-21,23,26-28H2/t46-/m0/s1 |
| Smiles | C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=C(C=CC(=C3)CC4=C(C=CC(=C4)CC5=CC=CC=C5O)O)O)O)CC6=C(C=CC(=C6)CC7=CC=CC=C7O)O)C8=CC=CC=C8 |
| Nring | 0.0 |
| 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:cmaup_ingredients;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