7-Methoxyrosmanol
PubChem CID: 23243692
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| Compound Synonyms | 7-O-Methylrosmanol, 7-Methoxyrosmanol, 113085-62-4, (1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, (1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2,4,6-trien-15-one, 7-beta-Methoxyrosmanol, CHEMBL464376, DTXSID801316214, (4bR,8aS,9S,10S)-3,4-dihydroxy-2-isopropyl-10-methoxy-8,8-dimethyl-6,7,8,8a,9,10-hexahydro-5H-9,4b-(epoxymethano)phenanthren-12-one, AKOS040760247, DA-60582, MS-25705, PD158807, XM170487, 7-Methylrosmanol, >=95% (LC/MS-ELSD), HY-111896, CS-0093546, 7-Methylrosmanol - Rosmarinus officinalis (rosemary), (1R,8S,9S,10S)-3,4-dihydroxy-5-isopropyl-8-methoxy-11,11-dimethyl-16-oxatetracyclo[7.5.2.0(1),(1)?.0(2),?]hexadeca-2,4,6-trien-15-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C13CCCCC23 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CO[C@@H][C@H]OC=O)[C@][C@@H]5CC)C)CCC6)))))cc7ccCC)C))cc6O))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3CCCCC3C13CCCCC23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (1R,8S,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O5 |
| Scaffold Graph Node Bond Level | O=C1OC2Cc3ccccc3C13CCCCC23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNPVHIQPSAZTLC-NYUBLWNDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.977 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.038 |
| Synonyms | 7-methoxyrosmanol, 7-o-methylrosmanol |
| Esol Class | Moderately soluble |
| Functional Groups | COC, COC(C)=O, cO |
| Compound Name | 7-Methoxyrosmanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.595759230769232 |
| Inchi | InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Okamotoanum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acer Pictum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aspilia Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chamaemelum Fuscatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dasymaschalon Blumei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/25200369 - 12. Outgoing r'ship
FOUND_INto/from Salvia Cana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12624814 - 14. Outgoing r'ship
FOUND_INto/from Scutellaria Albida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Senecio Fuertesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Sideritis Cystosiphon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Stachys Tuberifera (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Tylophora Atrofolliculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Verbesina Virgata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all