Elasterol
PubChem CID: 15599640
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| Compound Synonyms | Elasterol, 5.alpha.-Stigmasta-7,16,25-trien-3.beta.-ol, Stigmasta-7,16,25-trien-3-ol, (3.beta.,5.alpha.)-, DKSHBTRJYGOZLX-XXEZFEIISA-N, Stigmasta-7,16,25(27)-trien-3-ol #, Stigmasta-7,16,25(26)-trien-3.beta.-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@@H]C=C)C))CC[C@H]C=CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Elasterol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Elasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Elasterol can be found in bitter gourd, which makes elasterol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,9R,10S,13S,14S)-17-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C(=CCC4CCCCC43)C2C1 |
| Inchi Key | DKSHBTRJYGOZLX-XXEZFEIISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | elasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | Elasterol |
| Kingdom | Organic compounds |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)C1=CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all