Zanthocadinanine A
PubChem CID: 44567550
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| Compound Synonyms | zanthocadinanine A, (13R)-13-(((4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl)methyl)-1,2-dimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridine, (13R)-13-[[(4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine, CHEMBL507355, 1006378-72-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(CC3CC4C5CC6CCCC6CC5CCC4C4CCCCC34)CCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CO[C@@]C)CC[C@H][C@H][C@H]6CCC=C6)C[C@@H]ccOC))cOC))ccc6-ccN%10C))cccOCOc5cc9cc%13))))))))))))))))))))))))))CC)C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2CC(CC3NC4C5CC6OCOC6CC5CCC4C4CCCCC34)CCC2C1 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (13R)-13-[[(4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H45NO5 |
| Scaffold Graph Node Bond Level | C1=C(CC2Nc3c(ccc4cc5c(cc34)OCO5)-c3ccccc32)CCC2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDACIPRKFVDYFL-XXZQSUMOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5135135135135135 |
| Rotatable Bond Count | 6.0 |
| Synonyms | zanthocadinanine a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, COC, c1cOCO1, cN(C)C, cOC |
| Compound Name | Zanthocadinanine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.33 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 583.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.271616637209304 |
| Inchi | InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1C=C(CC2)C[C@@H]3C4=C(C=CC(=C4OC)OC)C5=C(N3C)C6=CC7=C(C=C6C=C5)OCO7)(C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all