Prenylagaramide B
PubChem CID: 10629643
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| Compound Synonyms | PRENYLAGARAMIDE B, 2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide, 2-((3S,6S,9S,15S,18S,21S,24S)-6-((2S)-butan-2-yl)-15-((4-hydroxyphenyl)methyl)-21-((4-(3-methylbut-2-enoxy)phenyl)methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosan-3-yl)acetamide, 2-((3S,6S,9S,15S,18S,21S,24S)-6-((2S)-Butan-2-yl)-5,8,17,20,23-pentahydroxy-15-((4-hydroxyphenyl)methyl)-21-((4-((3-methylbut-2-en-1-yl)oxy)phenyl)methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo(22.3.0.0,)heptacosa-4,7,16,19,22-pentaen-3-yl)ethanimidate, 2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-Butan-2-yl]-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidate, CHEMBL453406, CHEBI:222238, DTXSID501046135, 226894-88-8 |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(3S,6S,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C49H68N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLMLQOUFYRJGJD-XANOLGTJSA-N |
| Fcsp3 | 0.5510204081632653 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Prenylagaramide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.506 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 928.506 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.045737113432835 |
| Inchi | InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)/t30-,35-,36-,37-,38-,39-,40-,42-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC5=CC=C(C=C5)OCC=C(C)C)CC(=O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients