Baimuxinal
PubChem CID: 135215
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| Compound Synonyms | Baimuxinal, 86408-21-1, Spiro(4.5)dec-6-ene-6-carboxaldehyde, 2-(1-hydroxy-1-methylethyl)-10-methyl-, 3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde, 3-(2-hydroxypropan-2-yl)-6-methylspiro(4.5)dec-9-ene-10-carbaldehyde, DTXSID501006812, 2-(2-HYDROXYPROPAN-2-YL)-10-METHYLSPIRO[4.5]DEC-6-ENE-6-CARBALDEHYDE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | O=CC=CCCCC6CCCC5)CO)C)C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxypropan-2-yl)-6-methylspiro[4.5]dec-9-ene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2(CCC1)CCCC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKBGEROEGQDLFK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.256 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.904 |
| Synonyms | baimuxinal |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O, CO |
| Compound Name | Baimuxinal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0130009999999996 |
| Inchi | InChI=1S/C15H24O2/c1-11-5-4-6-13(10-16)15(11)8-7-12(9-15)14(2,3)17/h6,10-12,17H,4-5,7-9H2,1-3H3 |
| Smiles | CC1CCC=C(C12CCC(C2)C(C)(C)O)C=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Agallocha (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Balsamodendron Agallocha (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bretschneidera Sinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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