(E)-1-[(1R,2R,8R,17R,23S)-20-acetyl-26-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-13,15,21,27-tetrahydroxy-3,3,9,9,14,31,31-heptamethyl-28-[(E)-3-phenylprop-2-enoyl]-4,10,18,24,30-pentaoxaoctacyclo[23.7.1.02,23.05,22.06,19.08,17.011,16.029,33]tritriaconta-5,11(16),12,14,19,21,25(33),26,28-nonaen-12-yl]-3-phenylprop-2-en-1-one
PubChem CID: 162866833
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 81.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-1-[(1R,2R,8R,17R,23S)-20-acetyl-26-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-13,15,21,27-tetrahydroxy-3,3,9,9,14,31,31-heptamethyl-28-[(E)-3-phenylprop-2-enoyl]-4,10,18,24,30-pentaoxaoctacyclo[23.7.1.02,23.05,22.06,19.08,17.011,16.029,33]tritriaconta-5,11(16),12,14,19,21,25(33),26,28-nonaen-12-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C65H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNFKVAGGBBUDER-CDUAYLONSA-N |
| Fcsp3 | 0.3230769230769231 |
| Logs | -0.549 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.043 |
| Compound Name | (E)-1-[(1R,2R,8R,17R,23S)-20-acetyl-26-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-13,15,21,27-tetrahydroxy-3,3,9,9,14,31,31-heptamethyl-28-[(E)-3-phenylprop-2-enoyl]-4,10,18,24,30-pentaoxaoctacyclo[23.7.1.02,23.05,22.06,19.08,17.011,16.029,33]tritriaconta-5,11(16),12,14,19,21,25(33),26,28-nonaen-12-yl]-3-phenylprop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1098.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1098.4 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 1099.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -13.89649788888889 |
| Inchi | InChI=1S/C65H62O16/c1-28-49(70)34(53(74)41(30(3)66)50(28)71)25-35-54(75)45(40(69)24-22-33-19-15-12-16-20-33)60-43-37(27-63(5,6)79-60)48-62(78-56(35)43)47-55(76)42(31(4)67)57-36(58(47)80-65(48,9)10)26-38-59(77-57)46-52(73)29(2)51(72)44(61(46)81-64(38,7)8)39(68)23-21-32-17-13-11-14-18-32/h11-24,37-38,48,59,62,70-76H,25-27H2,1-10H3/b23-21+,24-22+/t37-,38+,48+,59+,62+/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C4=C2O[C@H]5[C@@H]([C@H]4CC(O3)(C)C)C(OC6=C7C[C@@H]8[C@H](C9=C(C(=C(C(=C9O)C)O)C(=O)/C=C/C1=CC=CC=C1)OC8(C)C)OC7=C(C(=C56)O)C(=O)C)(C)C)C(=O)/C=C/C1=CC=CC=C1)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baileya Multiradiata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Linifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Hyssopifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Maytenus Horrida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Miconia Myriantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Onoseris Lopezii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Picea Breweriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinoadina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Virola Elongata (Plant) Rel Props:Source_db:cmaup_ingredients