(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol
PubChem CID: 101630649
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C)))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O5 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRWWOGBAGLECDQ-PFYZNABBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.768 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.543 |
| Synonyms | denfigenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@]1(C)CC[C@@](C)(O)O1 |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 446.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.914893600000001 |
| Inchi | InChI=1S/C27H42O5/c1-16-7-12-25(31-15-16)17(2)27(30)24(4)11-9-21-20(22(24)14-26(27,29)32-25)6-5-18-13-19(28)8-10-23(18,21)3/h5,16-17,19-22,28-30H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]3([C@]4(CC[C@H]5[C@H]([C@@H]4C[C@@]3(O2)O)CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1 |
| 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 Dendrobium Fimbriatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all