23-O-acetylshengmanol xyloside
PubChem CID: 399180
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| Compound Synonyms | 23-O-acetylshengmanol xyloside, NSC709752, NSC-709752, NCI60_038672 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC34CC35CCC(CC3CCCCC3)CC5CCC24)C1CCCC1CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]OC3C)C))))C[C@H][C@H]C=O)[C@@H][C@@][C@]5C)CC[C@]C6CC[C@@H][C@]6C7)CC[C@@H]C6C)C))OCOCCCC6O))O))O))))))))))))))))))C))O))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H58O10 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC34CC35CCC(OC3CCCCO3)CC5CCC24)C1CCCC1CO1 |
| Inchi Key | IHEJMZHKJYHVFF-QBTGIYHESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 23-o-acetylshengmanol xyloside |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC1(C)O[C@H]1C, CO, COC(C)OC |
| Compound Name | 23-O-acetylshengmanol xyloside |
| Exact Mass | 662.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20?,21-,22+,23?,24+,25+,26?,28?,29+,30+,31?,34-,35-,36-,37+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45C3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O |
| 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 Actaea Racemosa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22465763 - 2. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Source_db:npass_chem_all