Mexogenin
PubChem CID: 10575379
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| Compound Synonyms | 16680-64-1, Mexogenin, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one, (25R)-2beta,3beta-Dihydroxy-5beta-spirostan-12-one, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-10-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10=O))))C)C[C@@H][C@@H]C6)O))O)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O5 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBLXVDNSLUFVHF-GCTKCPTCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.575 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.325 |
| Synonyms | mexogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | Mexogenin |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.034593600000001 |
| Inchi | InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1 |
| Nring | 3.0 |
| 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 Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Agave Cantala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Yucca Filamentosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590