Obaberine
PubChem CID: 100231
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| Compound Synonyms | OBABERINE, (+)-obaberine, 1263-80-5, CHEMBL464525, CHEBI:7712, Oxyacanthan, 6,6'7,12'-tetramethoxy-2,2'-dimethyl-, (1R,14S)-6,20,21,25-tetramethoxy-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, AC1L2OCJ, NSC 269190, DTXSID50155135, CHEBI:543003, BDBM50241642, NS00094715, C09596, Q27107561 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.9 |
| Hydrogen Bond Donor Count | 0.0 |
| 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)ccc6OC)))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))C |
| Heavy Atom Count | 46.0 |
| Scaffold Graph Node Level | C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23977 |
| Iupac Name | (1R,14S)-6,20,21,25-tetramethoxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H42N2O6 |
| Scaffold Graph Node Bond Level | c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBCXFKWMGIWMJQ-IHLOFXLRSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.033 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.048 |
| Synonyms | obaberine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cOC, cOc |
| Compound Name | Obaberine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 622.7 |
| 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 | -8.019011356521741 |
| Inchi | InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/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)OC)OC)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:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trigonella Corniculata (Plant) Rel Props:Source_db:npass_chem_all