Physostigmine
PubChem CID: 5983
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| Compound Synonyms | physostigmine, Eserine, 57-47-6, Antilirium, Esromiotin, Physostol, (-)-physostigmine, Ezerin, Calabarine, Fysostigmin, Erserine, cogmine, eserin, Eserinum, (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate, Eserolein, methylcarbamate (ester), CCRIS 3422, HSDB 3161, MCV 4484, EINECS 200-332-8, UNII-9U1VM840SP, NIH 10421, NSC 30782, NSC-30782, 9U1VM840SP, CS 58525, DTXSID3023471, Methyl-carbamic acid, ester with eseroline, Carbamic acid, methyl-, ester with eseroline, MCV-4484, CHEMBL94, Physostigmine [USP:BAN], DTXCID603471, Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)-, CHEBI:27953, NSC30782, 1,2,3,3abeta,8abeta-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)-indol-5-yl methylcarbamate, (3aS-cis)-1,2,3,3a,8,8a-Hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-ol methylcarbamate (ester), Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis), NCGC00093889-03, Physostigmine (USP:BAN), Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS,8aR)-, PHYSOSTIGMINE (MART.), PHYSOSTIGMINE [MART.], Fysostigmin [Czech], PHYSOSTIGMINE (USP IMPURITY), PHYSOSTIGMINE [USP IMPURITY], CHEMBL537674, (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate, CAS-57-47-6, [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate, Eserolein, methylcarbamate, RCRA waste no. P204, physostigmin, (-) physostigmine, (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo(2,3-b)indol-5-yl methylcarbamate, Eserine (TN), Physostigmine (USP), Spectrum_000916, Spectrum_001789, ESERINUM [HPUS], SpecPlus_000381, Prestwick0_000566, Prestwick1_000566, Prestwick2_000566, Prestwick3_000566, Spectrum2_000330, Spectrum2_000757, Spectrum2_001283, Spectrum3_000545, Spectrum3_000901, Spectrum4_000997, Spectrum4_001631, Spectrum4_001913, Spectrum5_000441, Spectrum5_000626, Spectrum5_001672, PHYSOSTIGMINE [MI], physostigmine.salicylic acid, (-)-ESERINE, PHYSOSTIGMINE [HSDB], Lopac0_000483, SCHEMBL24044, BSPBio_000352, BSPBio_002189, KBioGR_001433, KBioGR_002061, KBioGR_002533, KBioSS_001396, KBioSS_002279, PHYSOSTIGMINE [VANDF], MLS001304022, DivK1c_006477, SPECTRUM1500753, SPBio_000339, SPBio_000774, SPBio_001285, SPBio_002571, PHYSOSTIGMINE [WHO-DD], BPBio1_000388, cid_657348, GTPL6598, MEGxp0_001872, ACon1_000097, BDBM11023, KBio1_001421, KBio2_001396, KBio2_002278, KBio2_003964, KBio2_004846, KBio2_006532, KBio2_007414, KBio3_001689, KBio3_001842, HMS1921G06, HMS2089M11, HMS2236L08, HMS3261B07, BCP19735, Carbamic acid, ester with eseroline, HY-N6608, Tox21_111228, Tox21_301591, Tox21_500483, BDBM50004000, BDBM50222010, CCG-38605, AKOS016843649, Tox21_111228_1, DB00981, FE59473, LP00483, SDCCGMLS-0066585.P001, SDCCGSBI-0050467.P005, ESEROLEIN, METHYLCARBAMATE(ESTER), NCGC00093889-01, NCGC00093889-02, NCGC00093889-04, NCGC00093889-05, NCGC00093889-06, NCGC00093889-07, NCGC00093889-08, NCGC00093889-09, NCGC00093889-10, NCGC00093889-12, NCGC00093889-13, NCGC00093889-20, NCGC00255345-01, NCGC00261168-01, 1ST40315, AC-15983, DA-56831, SMR000718753, SBI-0050467.P004, CS-0034353, EU-0100483, NS00004015, P0406, Physostigmine 100 microg/mL in Acetonitrile, C06535, D00196, E 8375, G60920, EN300-23839407, Q410595, Eserine, Antilirium, Physostol, Esromiotin, Ezerin, SR-01000075341-1, WLN: T B556 EN GNTT&J B1 E1 G1 KOVM1, BRD-K25650355-001-02-5, BRD-K25650355-059-02-3, BRD-K25650355-059-12-2, BRD-K25650355-059-18-9, BRD-K25650355-065-02-0, (3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate hydrochloride, (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-methylcarbamate, 2-hydroxybenzoic acid, 1,2,3,3A.BETA.,8A.BETA.-HEXAHYDRO-1,3A,8-TRIMETHYLPYRROLO(2,3-B)-INDOL-5-YL METHYLCARBAMATE, 200-332-8, Pyrrolo(2,3-b)indol-5-ol, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, 5-(N-methylcarbamate), (3aS,8aR)-, PYRROLO(2,3-B)INDOL-5-OL, 1,2,3,3A,8,8A-HEXAHYDRO-1,3A,8-TRIMETHYL-, METHYLCARBAMATE(ESTER),(3AS-CIS)-, Pyrrolo[2, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), (3aS-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC12 |
| Np Classifier Class | Pyrroloindole alkaloids |
| Deep Smiles | CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1NCCC12 |
| Classyfire Subclass | Pyrroloindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P22303, P21836, Q9JKC1, P06276, P37136, O42275, Q9N1N9, P23795, P04058, P12657, P10980, Q9ERZ4, P81908, Q03311, O00519, n.a., P02545, B2RXH2, Q16637, P00352, Q194T2, O97447, P54132, Q92830, Q99549, Q96KQ7, O89049, P10635, P25094, Q16236, O94925, O75496, O75874, Q9NUW8, Q9Y6L6, Q9NPD5, P15289, P36196, O70127, O95342, P02768, P10275 |
| Iupac Name | [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT204, NPT439, NPT483, NPT48, NPT93, NPT94, NPT58, NPT110 |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrroloindoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21N3O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1NCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIJVFDBKTWXHHD-HIFRSBDPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.174 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.086 |
| Synonyms | Antilirium, Eserine, Physostol, Erserine, Eserine sulfate, Eserolein, methylcarbamate, eserine, physostigmine |
| Esol Class | Soluble |
| Functional Groups | cN(C)[C@H](C)N(C)C, cOC(=O)NC |
| Compound Name | Physostigmine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 275.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9034823999999997 |
| Inchi | InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 |
| Smiles | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrroloindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Infectoria (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11199892 - 3. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:npass_chem_all