Psi-taraxasterol acetate
PubChem CID: 160760
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| Compound Synonyms | Psi-taraxasterol acetate, 4586-65-6, Urs-20-en-3-ol acetate, [(3S,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate, Urs-20-en-3-ol, acetate, (3beta,18alpha,19alpha)-, DTXSID401034692, (3beta,18alpha,19alpha)-Urs-20-en-3-ol 3-acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)C=CC6))C))))C)))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1=CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | DYTVUYVLJDSMFA-SFCKFDFDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | psi-taraxasterol acetate, ψ-taraxasterol acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | Psi-taraxasterol acetate |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24?,25-,26+,27-,29-,30+,31-,32-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pluchea Lanceolata (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Reference:ISBN:9788185042114