Prenylagaramide A
PubChem CID: 10748669
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| Compound Synonyms | PRENYLAGARAMIDE A, 3-[(3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]propanoic acid, 3-((3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-((1R)-1-hydroxyethyl)-24-((4-(3-methylbut-2-enoxy)phenyl)methyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo(25.3.0)triacontan-12-yl)propanoic acid, 3-((3S,9S,15S,18S,21S,24S,29AS)-18,21-dibenzyl-1,4,7,10,13,16,19,22-octahydroxy-24-((C-hydroxycarbonimidoyl)methyl)-9-((1R)-1-hydroxyethyl)-3-((4-((3-methylbut-2-en-1-yl)oxy)phenyl)methyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl)propanoate, 3-[(3S,9S,15S,18S,21S,24S,29AS)-18,21-dibenzyl-1,4,7,10,13,16,19,22-octahydroxy-24-[(C-hydroxycarbonimidoyl)methyl]-9-[(1R)-1-hydroxyethyl]-3-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-25-oxo-3H,6H,9H,12H,15H,18H,21H,24H,25H,27H,28H,29H,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-15-yl]propanoate, CHEMBL507696, CHEBI:205128, DTXSID801046134, 226894-87-7 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C54H68N10O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXDPLRBOMKUKGF-DEOTVAGQSA-N |
| Fcsp3 | 0.4259259259259259 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Prenylagaramide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1080.49 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1080.49 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 1081.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.69147203076923 |
| Inchi | InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(75)61-38/h4-9,11-14,16-19,22,32,37-42,47,65H,10,15,20-21,23-30H2,1-3H3,(H2,55,66)(H,56,71)(H,57,76)(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,68)(H,69,70)/t32-,37+,38+,39+,40+,41+,42+,47+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CC=C(C=C3)OCC=C(C)C)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CCC(=O)O)O |
| 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