Pterolinus H
PubChem CID: 53262824
Connections displayed (default: 10).
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| Compound Synonyms | Pterolinus H, CHEBI:67390, Pterolinus Ha, Pterolinus Hb, CHEMBL1801606, Q27135848, 4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-hydroxy-2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIMDSLZENLJYDM-PVCZSOGJSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.471 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.698 |
| Compound Name | Pterolinus H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.942587230769232 |
| Inchi | InChI=1S/C20H22O6/c1-5-14(13-6-7-18(25-3)17(23)8-13)15-11-20(24,10-12(2)21)19(26-4)9-16(15)22/h5-9,11,14,23-24H,1,10H2,2-4H3/t14-,20?/m0/s1 |
| Smiles | CC(=O)CC1(C=C(C(=O)C=C1OC)[C@@H](C=C)C2=CC(=C(C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Pterocarpus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Pterocarpus Erinaceus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Pterocarpus Indicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Pterocarpus Marsupium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all