Parfumine
PubChem CID: 185623
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| Compound Synonyms | Parfumine, (+)-Parfumine, 28230-70-8, CHEBI:68994, d-Parfumine, ( )-Parfumine, AC1Q6P8U, AC1L4H81, CHEMBL2374322, DTXSID70182488, (1S)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one, NS00094772, C09599, Q27104966, (1S)-7-hydroxy-6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one, (7S)-7'-hydroxy-6'-methoxy-2'-methyl-3',4'-dihydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-8(6H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2C(CCC3CCCC32)CC12CCCC1CCCCC12 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COcccCCN[C@]c6cc%10O))))CccC5=O))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1C2C(CCC3OCOC32)CC12NCCC1CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6H-cyclopenta[g][1,3]benzodioxole]-8'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCO3)CC12NCCc1ccccc12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHNUBWYOIHCGFN-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.35 |
| Logs | -3.982 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.746 |
| Synonyms | parfumine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | Parfumine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| 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 | -4.057857261538462 |
| Inchi | InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC |
| Nring | 5.0 |
| 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 Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15366062 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all