Yingzhaosu B
PubChem CID: 72710725
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| Compound Synonyms | Yingzhaosu B, UNII-WUO4X7137X, WUO4X7137X, 73301-53-8, 5-Heptene-2,3,4-triol, 2-methyl-6-((1S)-4-methyl-3-cyclohexen-1-yl)-, (3S,4R,5E)-, 5-Heptene-2,3,4-triol, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, (1S-(1R*(3R*,4S*,5E)))-, AKOS040754520, Q27292870, (E,3S,4R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-ene-2,3,4-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | O[C@@H][C@@H]CO)C)C))O))/C=C/[C@H]CCC=CC6))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,3S,4R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-ene-2,3,4-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | AKKKUKIATLHYKF-VVWFOINXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | yingzhaosu b |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=CC, CC=C(C)C, CO |
| Compound Name | Yingzhaosu B |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O3/c1-10-5-7-12(8-6-10)11(2)9-13(16)14(17)15(3,4)18/h5,9,12-14,16-18H,6-8H2,1-4H3/b11-9+/t12-,13-,14+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)/C(=C/[C@H]([C@@H](C(C)(C)O)O)O)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114