Tsuduranine
PubChem CID: 363262
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| Compound Synonyms | Tsuduranine, Tuduranin, (-)-Tuduranine, Tsuduranine [MI], Tuduranine, (-)-, IMM2534G5P, 517-97-5, UNII-IMM2534G5P, Tuduranine, Tuduranine hydrochloride, 4H-Dibenzo(de,g)quinolin-10-ol, 5,6,6a,7-tetrahydro-1,2-dimethoxy-, (6aR)-, NSC628014, SCHEMBL563496, CHEMBL5409644, CHEBI:80910, NSC-628014, C17077, Q27151410, (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6c-cccO)ccc6C%10)))))))c%10OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUECBJOPWMRHEX-CQSZACIVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.603 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.255 |
| Synonyms | tuduranine |
| Esol Class | Soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | Tsuduranine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 297.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.599531163636364 |
| Inchi | InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1 |
| Smiles | COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:ISBN:9788185042053