Predicentrine
PubChem CID: 10042942
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| Compound Synonyms | Predicentrine, (+)-Predicentrine, CHEMBL404136, BDBM50202325, NS00094101, (S)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14OC))))))NC)CC6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18901, P61169, n.a. |
| Iupac Name | (6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OUTYMWDDJORZOH-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -2.444 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.97 |
| Synonyms | predicentrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Predicentrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| 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 | -4.035423400000001 |
| Inchi | InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O |
| 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 Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all