Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
PubChem CID: 154417
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| Compound Synonyms | hyoscyamine, 101-31-5, L-Hyoscyamine, Daturine, (-)-Hyoscyamine, Duboisine, (-)-Atropine, L-Tropine tropate, (S)-(-)-Hyoscyamine, Cystospaz, l-Atropine, (S)-Atropine, Hyoscyamine (L), Levsin, Bellafoline, Hyoscyaminum, Atropine, (s)-, ENDO-ATROPINE, Tropine, (-)-tropate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (alphaS)-, PX44XO846X, 1-Hyoscyamine, Levsinex SR, CHEBI:17486, (-)-Hycosamine, (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, [3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, NSC-757064, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (.alpha.S)-, (2S)-3-hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester, l-Hyopscyamine, tropan-3alpha-yl (2S)-3-hydroxy-2-phenylpropanoate, L-Hyoscamine, Hyospaz, Hyosyne, Levbid, Symax Duotab, Hyoscyamine, l-, Levsin SL, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, Symax SL, Symax SR, Tropic acid, (-)-, ester with tropine, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, OIN, SMR000718747, Hyoscyamine [USP:BAN], UNII-PX44XO846X, Hyocyamine, Daturin, Tropine, (-)-tropate (ester), (leo)-atropine, (S)atropine, HSDB 3552, 2arm, Tropine-L-tropate, (leo)-hyoscyamine, (-)-Hyoscyamin, HYO, Prestwick_273, EINECS 202-933-0, Hyoscyamine (USP), (3beta)-Hyoscyamine, (S)-(leo)-hyoscyamine, HYOSCYAMINE [MI], Prestwick3_000233, L-Hyoscyamine (Standard), HYOSCYAMINE [HSDB], HYOSCYAMINE [VANDF], HYOSCYAMINUM [HPUS], HYOSCYAMINE [MART.], SCHEMBL41316, BSPBio_000305, HYOSCYAMINE [WHO-DD], MLS001304011, MLS002154242, MLS002222193, SCHEMBL249586, BPBio1_000337, SCHEMBL1649244, 1alphaH,5alphaH-Tropan-3alpha-ol (-)-tropate (ester), CHEMBL1234973, CHEMBL1331216, CHEMBL2449003, CHEBI:92712, HY-N0471R, DTXSID20941522, DTXSID80889335, HMS2095P07, HMS2231N11, HMS3712P07, HYOSCYAMINE [USP MONOGRAPH], BDBM50497835, AKOS015896332, AKOS016843532, Hyoscyamine dried down 100 microg/mL, CCG-220233, DB00424, FH36337, NSC 757064, (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate, L-TROPIC ACID ESTER WITH TROPINE, NCGC00179608-01, AC-34425, AS-75498, 4247B, NS00066992, HYOSCYAMINE, ITS SALTS AND DERIVATIVES, C02046, D00147, F14785, AH-034/21167047, Q413762, SR-01000799139, SR-01000799139-2, BRD-K40530731-001-02-5, BRD-K40530731-001-11-6, Q27464129, (3-exo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2S)-3-hydroxy-2-phenylpropanoate, (8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)(2R)-3-hydroxy-2-phenylpropanoate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenyl-propanoate, [3(S)-endo]-a-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, 912642-93-4, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo3.2.1oct-3-yl ester, (.alpha.S)-, Benzeneacetic acid, a-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (aS)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo3.2.1oct-3-yl ester, (alphaS)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (3(S)-endo)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OC[C@H]cccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08482, P10980, P08483, P08485, P08911, B2RXH2, n.a., P02545, P97697, Q03164, P54132, P06746, Q96KQ7, O89049, Q12809, P33261, P08912, P20309, P11229, P15289, P27695, P08172 |
| Iupac Name | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT48, NPT483, NPT58, NPT59, NPT266, NPT264, NPT262, NPT263 |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO3 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKUNBYITZUJHSG-VFSICIBPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.16 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.86 |
| Synonyms | (-)hyoscyamine, atropine, hyoscyamine, l-hyoscyamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.668453571428571 |
| Inchi | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 |
| Smiles | CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
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FOUND_INto/from Brugmansia Suaveolens (Plant) Rel Props:Reference:ISBN:9780387706375 - 9. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
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FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Reference:ISBN:9788172360481 - 13. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
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FOUND_INto/from Datura Ferox (Plant) Rel Props:Reference:ISBN:9788185042145 - 17. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 18. Outgoing r'ship
FOUND_INto/from Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
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FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Reference:ISBN:9788172362300 - 27. Outgoing r'ship
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FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 29. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Maesa Chisia (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
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FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
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FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Physochlaina Praealta (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 40. Outgoing r'ship
FOUND_INto/from Podocarpus Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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