2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol
PubChem CID: 398800
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| Compound Synonyms | NSC708936, CHEMBL286485, NSC-708936, NCI60_038493 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C6CC7CCCC7CC6CC3C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OCCO)COCC6O))O[C@H]CC[C@@][C@H]C6C)C))CC=C[C@@]6C7)CC[C@][C@@]6C)C[C@H][C@@H]5[C@H]C)[C@@H][C@@]O6)O)[C@@H]CO5)C)C))O)))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C6CC7OCCC7OC6CC3C5CCC4C2)OC1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H54O9 |
| Scaffold Graph Node Bond Level | C1=C2C3CC4OC5CCOC5CC4C3CCC23CC32CCC(OC3CCCCO3)CC2C1 |
| Inchi Key | SUWXCVINJBVOAI-GAIXJHAKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cimiaceroside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)OC, CO[C@@](C)(C)O |
| Compound Name | 2-[[(1R,5R,7S,10R,12R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-7-yl]oxy]oxane-3,4,5-triol |
| Exact Mass | 618.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 618.8 |
| 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/C35H54O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h9,17-20,22-28,36-40H,8,10-16H2,1-7H3/t17-,18?,19-,20-,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)OC7C(C(C(CO7)O)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(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/10726870 - 2. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Source_db:npass_chem_all