(3S)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 162890242
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOFGIKMNTWQMMG-HSZRJFAPSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -4.552 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.337 |
| Compound Name | (3S)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.706261066666669 |
| Inchi | InChI=1S/C30H36O6/c1-16(2)7-10-19-13-22(25(32)14-24(19)31)23-15-36-30-21(12-9-18(5)6)27(33)20(11-8-17(3)4)28(34)26(30)29(23)35/h7-9,13-14,23,31-34H,10-12,15H2,1-6H3/t23-/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)[C@H]2COC3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Raimondii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trollius Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients