(1R,2R,3R,4R,11R,12R,19S,24S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-7,15-dihydroxy-2,11-bis(4-hydroxyphenyl)-10,18-dioxaheptacyclo[11.10.2.15,9.01,19.04,24.017,25.012,26]hexacosa-5(26),6,8,13(25),14,16,22-heptaen-21-one
PubChem CID: 12192382
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3R,4R,11R,12R,19S,24S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-7,15-dihydroxy-2,11-bis(4-hydroxyphenyl)-10,18-dioxaheptacyclo[11.10.2.15,9.01,19.04,24.017,25.012,26]hexacosa-5(26),6,8,13(25),14,16,22-heptaen-21-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Is Pains | False |
| Molecular Formula | C56H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFXRWPNKZJBQRJ-MSPKLJCZSA-N |
| Fcsp3 | 0.1964285714285714 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,2R,3R,4R,11R,12R,19S,24S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-7,15-dihydroxy-2,11-bis(4-hydroxyphenyl)-10,18-dioxaheptacyclo[11.10.2.15,9.01,19.04,24.017,25.012,26]hexacosa-5(26),6,8,13(25),14,16,22-heptaen-21-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.268 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 906.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 906.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.711986823529413 |
| Inchi | InChI=1S/C56H42O12/c57-29-7-1-25(2-8-29)52-49(38-18-35(63)21-41-46(38)45(28-15-33(61)17-34(62)16-28)54(67-41)26-3-9-30(58)10-4-26)50-39-19-36(64)22-42-47(39)51(55(68-42)27-5-11-31(59)12-6-27)40-20-37(65)23-43-48(40)53(50)56(52)14-13-32(60)24-44(56)66-43/h1-23,44-45,49-55,57-59,61-65H,24H2/t44-,45+,49+,50+,51+,52-,53-,54-,55-,56+/m0/s1 |
| Smiles | C1[C@H]2[C@]3(C=CC1=O)[C@H]([C@@H]([C@@H]4[C@@H]3C5=C(C=C(C=C5O2)O)[C@H]6[C@@H](OC7=CC(=CC4=C67)O)C8=CC=C(C=C8)O)C9=C1[C@H]([C@@H](OC1=CC(=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients