Ranmogenin A
PubChem CID: 44559462
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| Compound Synonyms | ranmogenin A, (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-7,9,13-trimethyl-5'-methylidenespiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-14,16,17,18-tetrol, (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol, CHEMBL516162, 111025-02-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C=CCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@][C@][C@H]6CC%10)))C)[C@H]O)C[C@@H][C@@H]6O))O)))))O))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16S,17S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17,18-tetrol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O6 |
| Scaffold Graph Node Bond Level | C=C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLALJIDXOPBDFG-NPTSYTKOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.181 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.049 |
| Synonyms | ranmogenin a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, CO[C@@](C)(C)OC |
| Compound Name | Ranmogenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.276987400000001 |
| Inchi | InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@]5([C@@]4([C@@H](C[C@@H]([C@@H]5O)O)O)C)O)C)O[C@]16CCC(=C)CO6 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Rohdea Nepalensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tupistra Chinensis (Plant) Rel Props:Source_db:npass_chem_all