(3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 5318844
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHXDPXPZNDUNMG-UXQRPTOBSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.989 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.273 |
| Compound Name | (3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-hydroxy-3-methylbutyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.386165410526317 |
| Inchi | InChI=1S/C30H38O8/c1-15(2)7-8-17(16(3)4)13-21-24(33)20(11-12-30(5,6)37)25(34)23-26(35)27(36)29(38-28(21)23)19-10-9-18(31)14-22(19)32/h7,9-10,14,17,27,29,31-34,36-37H,3,8,11-13H2,1-2,4-6H3/t17?,27-,29?/m0/s1 |
| Smiles | CC(=CCC(CC1=C2C(=C(C(=C1O)CCC(C)(C)O)O)C(=O)[C@@H](C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients