Methyllinderatin
PubChem CID: 42607684
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| Compound Synonyms | Methyllinderatin, DTXSID101019158, 120948-03-0, 1-[2,6-dihydroxy-4-methoxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]-3-phenylpropan-1-one, 1-(2,6-dihydroxy-4-methoxy-3-((1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl)phenyl)-3-phenylpropan-1-one, (-)-Methyllinderatin, CHEMBL1169695, CHEBI:187205, DTXCID301477174, LMPK12120503 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[2,6-dihydroxy-4-methoxy-3-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]phenyl]-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJZQYJGQIQVZMQ-UXHICEINSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.796 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.733 |
| Compound Name | Methyllinderatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.150735600000002 |
| Inchi | InChI=1S/C26H32O4/c1-16(2)19-12-10-17(3)14-20(19)24-23(30-4)15-22(28)25(26(24)29)21(27)13-11-18-8-6-5-7-9-18/h5-9,14-16,19-20,28-29H,10-13H2,1-4H3/t19-,20+/m1/s1 |
| Smiles | CC1=C[C@@H]([C@H](CC1)C(C)C)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all