Picrasidine S
PubChem CID: 5318873
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| Compound Synonyms | Picrasidine S, 112503-87-4, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium, 1H-Indolo[2,3-a]quinolizin-5-ium, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-7,11-dimethoxy-, (+/-)-, 9H-Pyrido[3,4-b]indole, 1H-indolo[2,3-a]quinolizin-5-ium deriv., MEA50387, AKOS032961642, CS-0023153, F92852, 1H-Indolo[2,3-a]quinolizin-5-ium, 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-2,3,4,12-tetrahydro-7,11-dimethoxy-, ()-, 9H-Pyrido[3,4-b]indole, 1H-indolo[2,3-a]quinolizin-5-ium deriv. |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCCC1C1CCCC2C3CC4CCCCC4C3CCC21 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcc[n+]CCCCc6cc%10cccccc6[nH]9))OC)))))))))))))cncccc6[nH]cc5cccc6OC)))))))))))OC |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCNC1C1CCCC2C3NC4CCCCC4C3CCN21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7,11-dimethoxy-2,3,4,12-tetrahydro-1H-indolo[2,3-a]quinolizin-5-ium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H29N4O4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1c(C3CCCc4c5[nH]c6ccccc6c5cc[n+]43)nccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHIAAGUQJJWYBK-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2666666666666666 |
| Rotatable Bond Count | 5.0 |
| Synonyms | picrasidine s |
| Esol Class | Poorly soluble |
| Functional Groups | cOC, c[n+](c)C, c[nH]c, cnc |
| Compound Name | Picrasidine S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 509.219 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 509.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.4391489894736855 |
| Inchi | InChI=1S/C30H28N4O4/c1-35-20-12-6-9-17-25-23(38-4)15-34-18(28(25)32-26(17)20)10-7-11-19(34)29-30-24(22(37-3)14-31-29)16-8-5-13-21(36-2)27(16)33-30/h5-6,8-9,12-15,19H,7,10-11H2,1-4H3,(H,31,33)/p+1 |
| Smiles | COC1=CC=CC2=C1NC3=C2C(=CN=C3C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CC=C7OC)OC)OC |
| 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 Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all