2-[(1S,2R,3S,7R,9S,12R,14S,17R,18R,19R)-2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate
PubChem CID: 399182
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| Compound Synonyms | 25-O-acetylcimigenol xyloside, NSC709754, NSC-709754, NCI60_038674 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids, Cycloartane triterpenoids |
| Deep Smiles | CC=O)OCCO[C@@]OC5C[C@H][C@@H]6[C@@][C@][C@H]9O))C)CCC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))OCOCCCC6O))O))O)))))))))))))))C)))C))))))))C)C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,2R,3S,7R,9S,12R,14S,17R,18R,19R)-2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H58O10 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Inchi Key | NNFJPOSVDKIWPO-WBPSWEDNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 25-o-acetylcimigenol xyloside |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, C[C@@]1(C)OCCO1 |
| Compound Name | 2-[(1S,2R,3S,7R,9S,12R,14S,17R,18R,19R)-2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yl acetate |
| 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 | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20?,21?,22+,23?,24+,25?,26?,27-,28?,29?,30-,33-,34-,35-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1CC2C(O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CCC6[C@@]4([C@H]3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)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://www.ncbi.nlm.nih.gov/pubmed/22465763