Galanal A
PubChem CID: 3050416
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| Compound Synonyms | Galanal A, 104086-74-0, (4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde, DTXSID10908785, CHEBI:193435, 6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS,6aS,7S,11aR,11bS)-, 6aH-Cyclohepta(a)naphthalene-6a,9-dicarboxaldehyde, 1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-7-hydroxy-4,4,11b-trimethyl-, (4aS-(4aalpha,6abeta,7alpha,11aalpha,11bbeta))-, 7-Hydroxy-4,4,11b-trimethyl-1,2,3,4,4a,5,6,7,8,11,11a,11b-dodecahydro-6aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCC3CCCCC3C2CC1 |
| Deep Smiles | O=CC=CC[C@H][C@@][C@H]C7)O))C=O))CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCC3CCCCC3C2CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,6aS,7S,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C1=CCC2C(CC1)CCC1CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDKRLAJJSYRYRU-VYMYIBDJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.888 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.046 |
| Synonyms | galanal a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C=O, CC=O, CO |
| Compound Name | Galanal A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.3347334 |
| Inchi | InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17-,19-,20-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@@H]3O)C=O)C=O)(C)C |
| Nring | 3.0 |
| 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 Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Zostera Marina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all