Physovenine
PubChem CID: 442113
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| Compound Synonyms | Physovenine, (-)-Physovenine, 6091-05-0, CHEBI:8188, CHEMBL205231, H67Q5553UW, [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate, 2H-Furo(2,3-b)indol-5-ol, 3,3a,8,8a-tetrahydro-3a,8-dimethyl-, methylcarbamate (ester), (3aS-cis)-, UNII-H67Q5553UW, PHYSOVENINE [MI], SCHEMBL1666015, DTXSID90877566, BDBM50606791, C09232, Q27107896, (3aS,8aS)-3a,8-dimethyl-3,3a,8,8a-tetrahydro-2H-furo[2,3-b]indol-5-yl methylcarbamate, 2H-FURO(2,3-B)INDOL-5-OL, 3,3A,8,8A-TETRAHYDRO-3A,8-DIMETHYL-, 2-(N-METHYLCARBAMATE), (3AS,8AS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.8 |
| 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)CCO[C@@H]5N8C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1OCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT204, NPT439 |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1OCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXTKNVLLWOLCOV-JSGCOSHPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.934 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.569 |
| Synonyms | physovenine |
| Esol Class | Soluble |
| Functional Groups | cN(C)[C@H](C)OC, cOC(=O)NC |
| Compound Name | Physovenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.132 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1871000105263154 |
| Inchi | InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 |
| Smiles | C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polygonum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all