Chamaecydin
PubChem CID: 101637219
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| Compound Synonyms | Chamaecydin, (1'R,4S,5'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro(6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,4'-bicyclo(3.1.0)hexane)-2,5-dione, (1'R,4S,5'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro[6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,4'-bicyclo[3.1.0]hexane]-2,5-dione, DTXSID401336838, 86746-82-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CC3C2C(C1)C1(CCC2CC21)C3C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCC=CC=CC=O)[C@]5CC[C@][C@@H]5C3))CC)C)))))))C[C@@H][C@]C6=CC%10=O))O)))C)CCCC6C)C))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CC3C2C(C1)C1(CCC2CC21)C3O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'R,4S,5'S,6aS,10aS)-1-hydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro[6a,8,9,10-tetrahydro-6H-acephenanthrylene-4,4'-bicyclo[3.1.0]hexane]-2,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3=C(CC4CCCCC24)C(=O)C2(CCC4CC42)C3=C1 |
| Inchi Key | CTGGVCKBMLNHNX-WLHXYQFRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chamaecydin |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C2CC(=O)C(C)=C2C(C)=C(O)C1=O |
| Compound Name | Chamaecydin |
| Exact Mass | 448.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 448.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,32H,8-14H2,1-7H3/t18-,19-,28-,29+,30-/m0/s1 |
| Smiles | CC(C)C1=C2C3=C(C[C@@H]4[C@@](C3=C(C1=O)O)(CCCC4(C)C)C)C(=O)[C@]25CC[C@]6([C@@H]5C6)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788185042145