Nuatigenin
PubChem CID: 440453
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| Compound Synonyms | Nuatigenin, 6811-35-4, 22S,25S-furospirost-5-en-3beta,26-diol, (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol, C04715, SCHEMBL1819467, CHEBI:15574, DTXSID10331493, LMST01090001, Q27098111, (22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol, (22S,25S)22,25-epoxy-3beta,26-dihydroxy-furost-5-ene, (20S,22S,25S)-22,25-epoxyfurost-5-ene-3-beta,26-diol, (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCC4)CC3CC21 |
| Np Classifier Class | Furostane steroids, Spirostane steroids |
| Deep Smiles | OC[C@]C)CC[C@@]O5)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CC4(CCCO4)OC3CC21 |
| Classyfire Subclass | Furospirostanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O4 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CC5(CCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NELZMZLNTYWIPD-MLBSDYKWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.877 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.857 |
| Synonyms | nuatigenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, C[C@](C)(OC)OC |
| Compound Name | Nuatigenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| 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 | -5.2410998000000015 |
| Inchi | InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,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=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO |
| 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 Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Reference:ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Tacca Leontopetaloides (Plant) Rel Props:Reference:ISBN:9789327275590 - 5. Outgoing r'ship
FOUND_INto/from Vitis Labrusca (Plant) Rel Props:Source_db:npass_chem_all