Aromoline
PubChem CID: 362574
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| Compound Synonyms | Aromoline, Promoline, Thalicrine, N-Methyldaphnoline, (+)-aromoline, 519-53-9, DHU37V4Q3Q, CHEMBL508781, Oxyacanthan-7,12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, NSC-93674, NSC626657, NSC-626657, (1R,14S)-20,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol, Oxyacanthan-7, 6,6'-dimethoxy-2,2'-dimethyl-, NSC 93674, NSC 626657, BRN 4649148, UNII-DHU37V4Q3Q, AROMOLINE, (+)-, BDBM50508727, NS00094121, 2H-1,24:12,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2',3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE-9,22-DIOL, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-21,26-DIMETHOXY-4,17-DIMETHYL-, (4AR,16AS)-, 2H-1,24:12,15-DIETHENO-6,10-METHENO-16H-PYRIDO(2',3':17,18)(1,10)DIOXACYCLOEICOSINO(2,3,4-IJ)ISOQUINOLINE-9,22-DIOL, 3,4,4A,5,16A,17,18,19-OCTAHYDRO-21,26-DIMETHOXY-4,17-DIMETHYL-, (4AR-(4AR*,16AS*))- |
|---|---|
| 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 | C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6O))))))))cc6))))))))C))))ccc6O))OC))))))))))))C |
| Heavy Atom Count | 44.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| 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 | P06276, P22303, P48147, P49841 |
| Iupac Name | (1R,14S)-20,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT439, NPT1591 |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H38N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFFQVHXIFJLJSP-IZLXSDGUSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.192 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.865 |
| Synonyms | aromoline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cO, cOC, cOc |
| Compound Name | Aromoline |
| 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 | -7.585125963636364 |
| Inchi | InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)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 Alstonia Venenata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Berberis Aristata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 3. Outgoing r'ship
FOUND_INto/from Berberis Orthobotrys (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoides (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dunaliella Salina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pilosocereus Chrysacanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Trigonella Corniculata (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all