Pancratistatin
PubChem CID: 441597
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| Compound Synonyms | Pancratistatin, 96203-70-2, (+)-Pancratistatin, Pancratistatine, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, 4GUM4B7K5B, NSC-349156, NSC349156, UNII-4GUM4B7K5B, NSC 349156, CHEBI:7906, DTXSID501315881, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R,2S,3S,4S,4aR,11bR)-, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R-(1alpha,2beta,3alpha,4alpha,4aalpha,11bbeta))-, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-Hexahydro-1,2,3,4,7-pentahydroxy(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, MLS002701837, DTXSID601028168, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-(1,3)dioxolo(4,5-j)phenanthridin-6-one, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, [1R-(1a,2ss,3a,4a,4aa,11bss)]-1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, (+)-Pancratistatin, NSC 349156, Pancratistatine, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-Hexahydro-1,2,3,4,7-pentahydroxy[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R,2S,3S,4S,4aR,11bR)-, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, [1R-(1alpha,2beta,3alpha,4alpha,4aalpha,11bbeta)]-, SCHEMBL93612, CHEMBL419335, VREZDOWOLGNDPW-ALTGWBOUSA-N, DTXCID501513752, DTXCID601745764, GLXC-02877, SMP1_000217, DA-56579, NCI60_003105, HY-102010, CS-0022453, NS00126096, B844009K070, C08535, Q7130395, [1,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | O[C@@H][C@@H]O)[C@H]O)[C@H][C@H][C@@H]6O))NC=O)cc6ccOCOc5c9O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C2CC3OCOC3CC12 |
| Classyfire Subclass | Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H15NO8 |
| Scaffold Graph Node Bond Level | O=C1NC2CCCCC2c2cc3c(cc21)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VREZDOWOLGNDPW-ALTGWBOUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -0.831 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.145 |
| Synonyms | pancratistatin, pancratistatine |
| Esol Class | Very soluble |
| Functional Groups | CO, c1cOCO1, cC(=O)NC, cO |
| Compound Name | Pancratistatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.08 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 325.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1236360782608699 |
| Inchi | InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9788185042138 - 8. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Reference:ISBN:9788185042138 - 9. Outgoing r'ship
FOUND_INto/from Zephyranthes Grandiflora (Plant) Rel Props:Source_db:npass_chem_all