7-(5-Formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
PubChem CID: 25201041
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(5-formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVKZRURZHVRGNY-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.856 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.893 |
| Compound Name | 7-(5-Formyl-3,6,7-trihydroxy-1-methyl-8-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.480458084210528 |
| Inchi | InChI=1S/C30H30O8/c1-11(2)20-16-7-13(5)22(28(36)25(16)18(10-32)27(35)29(20)37)24-14(6)23-15(8-19(24)33)17(9-31)26(34)30(38)21(23)12(3)4/h7-12,33-38H,1-6H3 |
| Smiles | CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C=C4C(=C(C(=C(C4=C3C)C(C)C)O)O)C=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gossypium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Kerria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients