Cularine
PubChem CID: 94150
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| Compound Synonyms | Cularine, 479-39-0, (+)-Cularine, GHR9KA38RT, UNII-GHR9KA38RT, 1H-(1)Benzoxepino(2,3,4-ij)isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-, (10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene, (12AS)-2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 1H-(1)BENZOXEPINO(2,3,4-IJ)ISOQUINOLINE, 2,3,12,12A-TETRAHYDRO-6,9,10-TRIMETHOXY-1-METHYL-, (12AS)-, 1H-[1]Benzoxepino[2,3,4-ij]isoquinoline, 2,3,12,12a-tetrahydro-6,9,10-trimethoxy-1-methyl-, (S)-, (10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo(8.7.1.03,8.014,18)octadeca-1(17),3,5,7,14(18),15-hexaene, CHEBI:3958, DTXSID80963962, AKOS040745685, NS00094117, C09411, Q27106275, (12aS)-6,9,10-Trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-(1)benzoxepino(2,3,4-ij)isoquinoline, 6,9,10-Trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline, 6,9,10-Trimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinoline # |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-5,6,17-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C20H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTMXRZMJFCVJQS-AWEZNQCLSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Cularine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 341.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1929234 |
| Inchi | InChI=1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/t14-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dicentra Eximia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Decora (Plant) Rel Props:Source_db:npass_chem_all