Aristolactam AIIIa
PubChem CID: 10356352
Connections displayed (default: 10).
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| Compound Synonyms | Aristolactam AIIIa, 97399-91-2, Aristolactam A IIIa, SCH-546909, C16H11NO4, CHEMBL388956, Aristololactam A IIIa, Sch 546909, Dibenz[cd,f]indol-4(5H)-one, 2,9-dihydroxy-1-methoxy-, 4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one, aristololactam A IIIa, HY-N2892, XDA39991, BDBM50197834, AKOS032948654, FS-9211, DA-50695, CS-0023477, 2,9-dihydroxy-1-methoxydibenzo[cd,f]indol-4(5H)-one, 4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.0(2),?.0(1)(2),(1)?]hexadeca-1(16),2(7),3,5,8,12,14-heptaen-11-one |
|---|---|
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P24941, P06493, P11802, O14965, Q96GD4 |
| Iupac Name | 4,14-dihydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1371, NPT1423, NPT2213, NPT1432, NPT1433 |
| Xlogp | 2.6 |
| Molecular Formula | C16H11NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFXGXKFPTAJYHV-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -6.061 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.819 |
| Compound Name | Aristolactam AIIIa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 281.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083888733333334 |
| Inchi | InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20) |
| Smiles | COC1=C(C=C2C3=C(C=C4C=CC(=CC4=C31)O)NC2=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fissistigma Oldhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all