Lup-20(29)-en-3-one
PubChem CID: 323075
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| Compound Synonyms | Lup-20(29)-en-3-one, DTXSID90936586, 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one, Lup-20(30)-en-3-one, Lupen-3-one, 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta(a)chrysen-9-one, DTXCID101365191, NSC281807, AKOS032948334, NSC-281807 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 9.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRBHNQFQFHLCHO-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.103 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.243 |
| Compound Name | Lup-20(29)-en-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.4300206 |
| Inchi | InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3 |
| Smiles | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Breea Segeta (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all