alpha-Spinasterin
PubChem CID: 5281331
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| Compound Synonyms | alpha-Spinasterol, Spinasterol, 481-18-5, a-Spinasterol, Bessisterol, alpha-Spinasterin, Hitodesterol, 5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-, UNII-0LG993QX1A, 0LG993QX1A, (3-beta,5-alpha,22E)-Stigmasta-7,22-dien-3-ol, CHEMBL487783, CHEBI:10333, Stigmasta-7,22E-dien-3beta-ol, Stigmasta-7,22-dien-3-ol, (3-beta,5-alpha,22E)-, (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 24R-ethyl-5alpha-cholesta-7,22E-dien-3beta-ol, .alpha.-Spinasterol, Spinosterol, Stigmasta-7,22-dien-3-ol, (3b,5a,22E)-, .ALPHA.-SPINASTERIN, SCHEMBL232490, .ALPHA.-SPINASTEROL [MI], 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, delta7,22-STIGMASTAN-3beta-OL, HY-N6962, BDBM50275507, LMST01040126, AKOS024458312, 5alpha-Stigmasta-7,22-dien-3beta-ol, FS74056, 5-alpha-stigmasta-7,22-diene-3beta-ol, (3S,5S,9R,10S,13R,14R,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 1ST13004, DA-70728, MS-27135, CS-0028716, .DELTA.7,22-STIGMASTAN-3.BETA.-OL, C08840, F20840, 7,22,5alpha-Cholestadien-24beta-ethyl-3beta-ol, 5.ALPHA.-STIGMASTA-7,22-DIEN-3.BETA.-OL, Q15269695, 5-.ALPHA.-STIGMASTA-7,22-DIEN-3-.BETA.-OL, (E)-, (3-.BETA.,5-.ALPHA.,22E)-STIGMASTA-7,22-DIEN-3-OL, STIGMASTA-7,22-DIEN-3-OL, (3-.BETA.,5-.ALPHA.,22E)- |
|---|---|
| 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]CC)C))/C=C/[C@H][C@H]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 | Spinosterol, also known as spinasterol, (3beta,5alpha,22e,24r)-isomer, 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. Thus, spinosterol is considered to be a sterol lipid molecule. Spinosterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Spinosterol can be found in wild celery, which makes spinosterol 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 | 674.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P29477, P07943 |
| Iupac Name | (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZVFJDZBLUFKCA-FXIAWGAOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.895 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.276 |
| Synonyms | Spinasterol, a-Spinasterol, α-spinasterol, Spinasterol, (3beta,5alpha,22E,24R)-isomer, a-spinasterol, alpha spinasterol, alpha spinosterol, alpha-spinasterol, bessisterol, spinasterol, spinasterol, alpha-, spinasterol,alpha-, α-spinasterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, CO |
| Compound Name | alpha-Spinasterin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.297752400000001 |
| Inchi | InChI=1S/C29H48O/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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[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 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Acacia Auriculiformis (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
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FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15270576 - 61. Outgoing r'ship
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FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:ISBN:9788172363093 - 121. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 122. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 123. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042084 - 124. Outgoing r'ship
FOUND_INto/from Vicia Amoena (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all