Acacic acid lactone
PubChem CID: 6712546
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| Compound Synonyms | Acacic acid lactone, (+)-Acacic acid lactone, UNII-MCC1065ZJ4, MCC1065ZJ4, 63432-41-7, Olean-12-en-28-one, 21,28-epoxy-3,16-dihydroxy-, (3beta,16alpha,21beta)-, OLEAN-12-EN-28-ONE, 21,28-EPOXY-3,16-DIHYDROXY-, (3.BETA.,16.ALPHA.,21.BETA.)-, Acacate lactone, Acasic acid lactone, NCI60_034342, CHEMBL464963, SCHEMBL2168256, NSC696123, NSC-696123, Q27283858 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]C[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@]6C[C@H]OC5=O)))CC6)C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-2,10-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVUMSYCSEREXHD-BHUKMDKLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -5.284 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.612 |
| Synonyms | acacic acid lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Acacic acid lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.393402800000001 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Concinna (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9145500 - 2. Outgoing r'ship
FOUND_INto/from Acacia Sinuata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Acacia Torta (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Albizia Saman (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042145