5a,8a-Epidioxyergosta-6,9(11),22-trien-3
PubChem CID: 11112737
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| Compound Synonyms | 5,8-Epidioxyergosta-6,9(11),22-trien-3-ol, (1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol, 5a,8a-Epidioxyergosta-6,9(11),22-trien-3, 86363-50-0, (1S,2R,5R,6R,10R,13S,15S)-5-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadeca-8,18-dien-13-ol, CHEMBL449356, CHEBI:206746, HY-N7175, FS-8080, CS-0103795 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCC4(CC2)C2CCCC2CCC4C3C1 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@][C@@]C6)OO[C@@]C6=CC[C@][C@H]6CC[C@@H]5[C@@H]/C=C/[C@@H]CC)C))C))))C))))))C)))))C=C6))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC23CCC4(OO2)C2CCCC2CCC4C3C1 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O3 |
| Scaffold Graph Node Bond Level | C1=CC23OOC14CCCCC4C2=CCC1CCCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWPYIYVSYQRISA-LEOBWYFPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -5.809 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.836 |
| Synonyms | 9,11-dehydroergosterol peroxide |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, CC=CC, CO, COOC |
| Compound Name | 5a,8a-Epidioxyergosta-6,9(11),22-trien-3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.089374200000001 |
| Inchi | InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,25+,26+,27+,28-/m0/s1 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Haloxylon Salicornicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all