Typhasterol
PubChem CID: 13475120
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| Compound Synonyms | Typhasterol, 2-Deoxycastasterone, 87734-68-7, GG2V86UZ00, UNII-GG2V86UZ00, 6-oxo-Campestan-3alpha,22R,23R-triol, DTXSID5041146, CHEBI:27173, (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, (3alpha,5alpha,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one, Ergostan-6-one, 3,22,23-trihydroxy-, (3alpha,5alpha,22R,23R,24S)-, ERGOSTAN-6-ONE, 3,22,23-TRIHYDROXY-, (3.ALPHA.,5.ALPHA.,22R,23R,24S)-, (3R,5S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-6-one, SCHEMBL1401892, DTXCID3021146, LMST01030130, Q27109939, (3I+-,5I+-,22R,23R,24S)-3,22,23-Trihydroxyergostan-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | O[C@@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBSXXCCMIWEPEE-SELDZKRUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9642857142857144 |
| Logs | -2.719 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 4.082 |
| Synonyms | (3alpha,5alpha,22R,23R,24S)-3,22,23-Trihydroxyergostan-6-one, (3Α,5α,22R,23R,24S)-3,22,23-trihydroxyergostan-6-one, Typhasterol, 2-Deoxycastasterone, typhasterol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Typhasterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.863965600000001 |
| Inchi | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Trihydroxy bile acids, alcohols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Alseodaphne Semecarpifolia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/9032971 - 3. Outgoing r'ship
FOUND_INto/from Brassica Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 6. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ficus Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9788172362089 - 13. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all