[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]phenyl]-(3-hydroxyphenyl)methanone
PubChem CID: 162874468
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]phenyl]-(3-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C29H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDZVTKOPDGCETA-HXUWFJFHSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -4.202 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.245 |
| Compound Name | [2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]phenyl]-(3-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.736708870588236 |
| Inchi | InChI=1S/C29H36O5/c1-17(2)11-13-20(19(5)6)16-24-28(33)25(26(31)21-9-8-10-22(30)15-21)27(32)23(29(24)34-7)14-12-18(3)4/h8-10,12,15,20,30,32-33H,1,5,11,13-14,16H2,2-4,6-7H3/t20-/m1/s1 |
| Smiles | CC(=CCC1=C(C(=C(C(=C1OC)C[C@@H](CCC(=C)C)C(=C)C)O)C(=O)C2=CC(=CC=C2)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients