(2S,3R,4S,5R)-2-[[(9S,12R,14S,17R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
PubChem CID: 6324929
Connections displayed (default: 10).
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC3C(CC67CCC(CCC36)C7)C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | O[C@H][C@H]O)CO[C@H][C@@H]6O))O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@]C6C)CO)CC5CC)CCO6)CO7)C=C)C))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(9S,12R,14S,17R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H54O8 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC3C(CC67OCC(CCC36)O7)C5CCC4C2)OC1 |
| Inchi Key | CVBALRXHSITZGC-QHNYGKKLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 25-anhydrocimicigenol-3-o-β-d-xylopyranoside(cimiside e), cimiside e |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC1(C)OCCO1, CO, CO[C@H](C)OC |
| Compound Name | (2S,3R,4S,5R)-2-[[(9S,12R,14S,17R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| Exact Mass | 602.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.8 |
| Gi Absorption | True |
| 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/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18?,19-,20?,21?,22?,23+,24+,25-,26?,27?,28+,29?,31-,32?,33-,34+,35?/m1/s1 |
| Smiles | CC1CC2C(OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6C4(C3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19894537 - 2. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Source_db:npass_chem_all