Yingzhaosu D
PubChem CID: 76965835
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| Compound Synonyms | Yingzhaosu D, 121067-53-6, UNII-H2YF6RT7WP, H2YF6RT7WP, (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol, 4-Heptene-2,3,6-triol, 2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-, 4-HEPTENE-2,3,6-TRIOL, 2-METHYL-6-((1S)-4-METHYL-3-CYCLOHEXEN-1-YL)-, (3R,4E,6R)-, 4-HEPTENE-2,3,6-TRIOL, 2-METHYL-6-(4-METHYL-3-CYCLOHEXEN-1-YL)-, (1S-(1R*(3S*,4E,6S*)))-, (E,3R,6R)-2-methyl-6-((1S)-4-methylcyclohex-3-en-1-yl)hept-4-ene-2,3,6-triol, Q27279573 |
|---|---|
| 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 | CC=CC[C@H]CC6))[C@]/C=C/[C@H]CO)C)C))O))))O)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 | 344.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,3R,6R)-2-methyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]hept-4-ene-2,3,6-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O3 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | LWZJOPWOCKMHSC-YJQVIICOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | yingzhaosu d |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, CO |
| Compound Name | Yingzhaosu D |
| 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/c1-11-5-7-12(8-6-11)15(4,18)10-9-13(16)14(2,3)17/h5,9-10,12-13,16-18H,6-8H2,1-4H3/b10-9+/t12-,13-,15+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)[C@](C)(/C=C/[C@H](C(C)(C)O)O)O |
| 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:9788185042138; ISBN:9788185042145