Aristololactam IIIa
PubChem CID: 5319620
Connections displayed (default: 10).
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| Compound Synonyms | Aristololactam IIIa, 97399-89-8, CHEMBL607579, BDBM50306877, HY-N11564, DA-71032, CS-0649606, 10-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one |
|---|---|
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1371 |
| Xlogp | 2.8 |
| Molecular Formula | C16H9NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCYLMCOZDQCDRH-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -6.846 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.035 |
| Compound Name | Aristololactam IIIa |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.263389533333332 |
| Inchi | InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19) |
| Smiles | C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients