gamma-Sitosterol
PubChem CID: 457801
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| Compound Synonyms | Clionasterol, GAMMA-SITOSTEROL, 83-47-6, beta-Dihydrofucosterol, 22,23-Dihydroporiferasterol, .gamma.-Sitosterol, Poriferast-5-en-3beta-ol, (3beta,24S)-Stigmast-5-en-3-ol, 24beta-Ethylcholesterol, .beta.-Dihydrofucosterol, 24.beta.-Ethylcholesterol, Fucosterol, .beta.-dihydro-, 5LI01C78DD, Stigmast-5-en-3-ol, (3.beta.,24S)-, 24-ethylcholest-5-en-3 beta-ol, EINECS 201-481-1, 24S-Ethylcholest-5-en-3.beta.-ol, Stigmast-5-en-3-ol, (3beta,24S)-, Stigmast-5-en-3.beta.-ol, (24S)-, .GAMMA.-SITOSTEROL [MI], CHEBI:132823, (24S)-stigmast-5-en-3beta-ol, 24S-Ethylcholest-5-en-3beta-ol, DTXSID801015721, 24beta-Ethyl-5-cholesten-3beta-ol, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (24S)-STIGMAST-5-EN-3.BETA.-OL, (3.BETA.,24S)-STIGMAST-5-EN-3-OL, 24.BETA.-ETHYLCHOLEST-5-EN-3.BETA.-OL, .beta.-Sitosterin, .beta.-Sitosterol, 5-Stigmasten-3beta-ol, 24.alpha.-Ethylcholesterol, Stigmast-5-en-3.beta.-ol, UNII-5LI01C78DD, g-Sitosterol, Stigmast-5-en-3-ol, (3.beta.)-, b-Dihydrofucosterol, (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5S)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, 24b-Ethylcholesterol, Fucosterol, beta-dihydro-, bmse000477, SCHEMBL219424, 24b-Ethylcholest-5-en-3b-ol, 24S-Ethylcholest-5-en-3b-ol, KZJWDPNRJALLNS-FBZNIEFRSA-N, DTXCID301473910, (3b,24S)-Stigmast-5-En-3-Ol, LMST01040122, Stigmast-5-en-3beta-ol, (24S)-, AKOS025401337, 24.beta.-Ethyl-5-cholesten-3.beta.-ol, AC-11107, AC-34227, FS165756, 24BETA-ETHYLCHOLEST-5-EN-3BETA-OL, NS00076592, C19654, Q27262523, 8295076E-C876-4B41-ADF5-02A644EEA34F, 201-481-1 |
|---|---|
| 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))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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 | 9.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZJWDPNRJALLNS-FBZNIEFRSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.741 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 6.739 |
| Synonyms | (3beta,24S)-Stigmast-5-en-3-ol, 22,23-Dihydroporiferasterol, 24-Ethylcholest-5-en-3 beta-ol, 24beta-Ethyl-5-cholesten-3beta-ol, 24beta-Ethylcholesterol, 24S-Ethylcholest-5-en-3beta-ol, beta-Dihydrofucosterol, gamma-Sitosterol, Poriferast-5-en-3beta-ol, (3b,24S)-Stigmast-5-en-3-ol, (3Β,24S)-stigmast-5-en-3-ol, 24-Ethylcholest-5-en-3 b-ol, 24-Ethylcholest-5-en-3 β-ol, 24b-Ethyl-5-cholesten-3b-ol, 24Β-ethyl-5-cholesten-3β-ol, 24b-Ethylcholesterol, 24Β-ethylcholesterol, 24S-Ethylcholest-5-en-3b-ol, 24S-Ethylcholest-5-en-3β-ol, b-Dihydrofucosterol, Β-dihydrofucosterol, g-Sitosterol, Γ-sitosterol, Poriferast-5-en-3b-ol, Poriferast-5-en-3β-ol, 24b-Ethylcholest-5-en-3b-ol, 24-Ethylcholesterol, 3beta-Stigmast-5-en-3-ol, Sitosterol, Sitosterol, (3beta,24xi)-isomer, Sitosterol, 26-(14)C-labeled, 3beta-Sitosterol, Harzol, beta-Sitosterol, Sitosterol, (3beta)-isomer, beta-dihydrofucosterol, gamma sitosterol, gamma-sitosterol, sitosterol, gamma-, γ-sitosterol, γ-sitosterols |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | gamma-Sitosterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.899451600000002 |
| Inchi | InChI=1S/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Nring | 4.0 |
| 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 Acacia Modesta (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Acacia Tortilis (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Acer Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
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FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
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FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
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