(1S,13S,14R,26R)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
PubChem CID: 162978124
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,14R,26R)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C38H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOXXPZVESHZYHK-FIOFHVAZSA-N |
| Fcsp3 | 0.1052631578947368 |
| Logs | -5.923 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.484 |
| Compound Name | (1S,13S,14R,26R)-1,14-dihydroxy-9,22-diphenyl-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.01072741818182 |
| Inchi | InChI=1S/C38H22O6/c39-35-29-23(19-7-3-1-4-8-19)15-11-21-13-17-25-31(27(21)29)33-34-32-26(43-37(33,35)41)18-14-22-12-16-24(20-9-5-2-6-10-20)30(28(22)32)36(40)38(34,42)44-25/h1-18,33-34,41-42H/t33-,34+,37-,38+ |
| Smiles | C1=CC=C(C=C1)C2=C3C4=C(C=C2)C=CC5=C4[C@H]6[C@H]7C8=C(C=CC9=C8C(=C(C=C9)C1=CC=CC=C1)C(=O)[C@@]7(O5)O)O[C@@]6(C3=O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anthocercis Albicans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chenopodium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Canaliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euclea Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Verbascum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients