[(1S,3R,6S,8R,12S,15R,16R,17S,18R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
PubChem CID: 24721517
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1C(C)CC2C1CCC13CC14CCC(CC1CCCCC1)CC4CCC23)C1CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]O)[C@@]C[C@@]3CC[C@@H]C[C@@H]6CC=C%11[C@][C@@]%15C)[C@@H][C@@H]CC=O)[C@@H]OC3C)C))))))C))C=O)C5))))C))))))C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(CCC1C(O)CC2C1CCC13CC14CCC(OC1CCCCO1)CC4CCC23)C1CO1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,3R,6S,8R,12S,15R,16R,17S,18R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H54O11 |
| Scaffold Graph Node Bond Level | O=C(CCC1C(=O)CC2C3=CCC4CC(OC5CCCCO5)CCC45CC35CCC12)C1CO1 |
| Inchi Key | QBLIDWUUYJDEPL-MZNPMZDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | cimifugoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(=O)[C@@H]1OC1(C)C, CC(C)=O, CC=C(C)C, CO, CO[C@H](C)OC |
| Compound Name | [(1S,3R,6S,8R,12S,15R,16R,17S,18R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate |
| Exact Mass | 674.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 674.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H54O11/c1-17(13-19(39)29-33(5,6)48-29)25-20(40)14-34(7)23-10-9-22-32(3,4)24(47-31-27(43)26(42)21(41)15-45-31)11-12-36(22)16-37(23,36)28(44)30(35(25,34)8)46-18(2)38/h10,17,21-22,24-31,41-44H,9,11-16H2,1-8H3/t17-,21-,22+,24+,25+,26+,27-,28+,29+,30-,31+,34+,35+,36-,37+/m1/s1 |
| Smiles | C[C@H](CC(=O)[C@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H]([C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)OC(=O)C)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 Actaea Racemosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279