Stigmastanol
PubChem CID: 241572
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| Compound Synonyms | STIGMASTANOL, sitostanol, 83-45-4, Fucostanol, Spinastanol, Dihydrositosterin, Dihydro-beta-sitosterol, Dihydrositosterol, 24alpha-Ethylcholestanol, beta-Sitosterol, dihydro-, Stigmastan-3-ol, (3b,5a)-, 5alpha-Stigmastan-3beta-ol, 5,6-Dihydro-beta-sitosterol, beta-Sitostanol, (5alpha)-stigmastan-3beta-ol, (3beta,5alpha)-Stigmastan-3-ol, UNII-C2NJ9WO6O7, Stigmastan-3-ol, (3beta,5alpha)-, .beta.-Sitostanol, C2NJ9WO6O7, EINECS 201-479-0, NSC 49081, NSC-49081, Dihydro-.beta.-sitosterol, CHEBI:89400, NSC49081, (3beta,5alpha,20S)-stigmastan-3-ol, Stigmastane-3-beta-ol, SITOSTANOL (MART.), SITOSTANOL [MART.], (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, Stigmastan-3-ol, 138126-65-5, Stigmastan-3-ol, (3?,5?)-, Dihydro-sitosterol, Stigmastanol, >=95%, STIGMASTANOL [MI], Stigmastan-3-ol,(3b)-, .beta.-Sitosterol, dihydro-, SCHEMBL133725, STIGMASTANOL [WHO-DD], Stigmastan-3-ol,5.alpha.)-, CHEMBL252364, DTXSID50860237, 5.alpha.-Stigmastan-3.beta.-ol, DTXSID201016169, 24.ALPHA.-ETHYLCHOLESTANOL, (3 beta,5 alpha)-stigmastan-3-ol, Stigmastan-3-ol, (3, A,5, A)-, LMST01040266, AKOS016036225, 24 alpha-ethyl-5alpha-choestan-3beta-ol, MS-27267, 1ST000826, HY-113494, CS-0062392, (3.BETA.,5.ALPHA.)-STIGMASTAN-3-OL, C19644, F82244, STIGMASTANOL (CONSTITUENT OF SAW PALMETTO), Q3973521, STIGMASTANOL (CONSTITUENT OF SAW PALMETTO) [DSC], (3S,10S,13R,17R)-17-((1R,4R)-4-Ethyl-1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-ol, (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-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 | Cholestane steroids, 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@@H][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 | 583.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H52O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGJMUZUPVCAVPU-HRJGVYIJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -6.99 |
| Rotatable Bond Count | 6.0 |
| Logd | 7.314 |
| Synonyms | dihydrositosterol, sitostanol, stigmastanol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | Stigmastanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 416.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.269350800000001 |
| Inchi | InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,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[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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Auriculaeformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amomum Villosum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362140; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Reference:ISBN:9788172362089 - 8. Outgoing r'ship
FOUND_INto/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Arenaria Serpyllifolia (Plant) Rel Props:Reference:ISBN:9788172362089 - 10. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9789327275590 - 11. Outgoing r'ship
FOUND_INto/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Fagus Sylvatica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 21. Outgoing r'ship
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FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
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FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9788185042138 - 35. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788171360536 - 37. Outgoing r'ship
FOUND_INto/from Papilionanthe Teres (Plant) Rel Props:Source_db:npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
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FOUND_INto/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Reference:ISBN:9789327275590 - 44. Outgoing r'ship
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FOUND_INto/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
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FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:ISBN:9788172363093 - 54. Outgoing r'ship
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FOUND_INto/from Zea Mays (Plant) Rel Props:Reference:ISBN:9788172362140