Curine
PubChem CID: 253793
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| Compound Synonyms | Curine, (-)-Bebeerine, 436-05-5, (-)-Curine, l-Curine, L-Bebeerine, 1-Bebeerine, 1-Curine, CHONODOENDRINE (L), Aristolochine (C36 alkaloid), Bebeerine, 6037FRH2SX, MLS000069827, CURINE [MI], EINECS 207-109-4, NSC 77034, NSC-77034, SMR000058852, DTXSID50893489, MCMC-10271, (1beta)-(+-)-6,6'-Dimethoxy-2,2'-dimethyltubocuran-7',12'-diol, Tubocuran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)-(+-)-, (1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (13aR,25aR)-, 26057-51-2, Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)-, Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-, (11R,51R)-16,56-dimethoxy-12,52-dimethyl-11,12,13,14,51,52,53,54-octahydro-2,6-dioxa-1(7,1),5(1,8)-diisoquinolina-3(1,3),7(1,4)-dibenzenacyclooctaphane-36,57-diol, (13AR,25AR)-2,3,13A,14,15,16,25,25A-OCTAHYDRO-18,29-DIMETHOXY-1,14-DIMETHYL-13H-4,6:21,24-DIETHENO-8,12-METHENO-1H-PYRIDO(3',2':14,15)(1,11)DIOXACYCLO-EICOSINO(2,3,4-IJ)ISOQUINOLINE-9,19-DIOL, UNII-6037FRH2SX, (-)-Bebeerin, Opera_ID_264, MLS001148225, cid_253793, CHEMBL1169627, BDBM41947, CHEBI:188551, NGZXDRGWBULKFA-VSGBNLITSA-N, DTXCID201323506, HMS2235K06, HY-N2569, NSC77034, (-)-Bebeerine, ~95% (TLC), AKOS015896767, NCGC00247017-01, NCGC00247017-02, AC-35118, CS-0022905, NS00123743, Q27263150, Tubocuraran-7', 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-, Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)-(9CI), 207-109-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10Occcccc6O))))C[C@H]NC)CCcc6cOccccC%22)cc6)))))))ccc6)OC)))O))))))))))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P42858, O43603, P10636, P51450, Q8IEK1, O75164, Q96KQ7, Q9UIF8, Q9QUQ5, P41143, P47898, P35372, Q9UBT6, O75496, Q99700, Q9NUW8, P43351, n.a. |
| Iupac Name | (1R,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT1197, NPT51, NPT271, NPT1784, NPT1274 |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGZXDRGWBULKFA-VSGBNLITSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.198 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.855 |
| Synonyms | (+)-curine, 1-bebeerine, 1-curine, curine, l-, hayatine, hayatine (+- curine), l-curine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Curine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.585125963636366 |
| Inchi | InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC |
| Nring | 8.0 |
| 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 Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all