6-[2-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione
PubChem CID: 5320564
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC3CCCC4C5CCCCC5CC34)CCC3C4CCCCC4C(C1C)C23 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6[nH]cc5cOC))cnc6CCncccc-c6cOC))c=O)c=O)n6cc9cccc6 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | OC1CC2C3C(CCN2CCC2NCCC4C5CCCCC5NC24)C2CCCCC2N3C1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H24N4O5 |
| Scaffold Graph Node Bond Level | O=c1cc2n(CCc3nccc4c3[nH]c3ccccc34)ccc3c-2n(c1=O)c1ccccc31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSOSHBWRTOQOFV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.838 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.397 |
| Synonyms | picrasidine u |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cOC, c[nH]c, cn(c)C, cn(c)c, cnc |
| Compound Name | 6-[2-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)ethyl]-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,7,9(16),10,12,14-hexaene-2,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.175 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.738735410256412 |
| Inchi | InChI=1S/C30H24N4O5/c1-37-21-10-6-8-18-23-22(38-2)15-31-19(25(23)32-24(18)21)12-14-33-13-11-17-16-7-4-5-9-20(16)34-26(17)27(33)29(39-3)28(35)30(34)36/h4-11,13,15,32H,12,14H2,1-3H3 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3CCN4C=CC5=C6C4=C(C(=O)C(=O)N6C7=CC=CC=C57)OC)OC |
| Nring | 7.0 |
| 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 Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients