Nimbin
PubChem CID: 108058
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| Compound Synonyms | Nimbin, 5945-86-8, UNII-N4CTG7K9IU, N4CTG7K9IU, CHEBI:67304, NIMBIN [MI], methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate, DTXSID80208168, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-6-(acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-8,24-dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid methyl ester, 18,24-Dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid, 6-(acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-, dimethyl ester, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-, 2H-Cyclopenta(b)naphtho(2,3-d)furan-10-acetic acid, 5-(acetyloxy)-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-6-(methoxycarbonyl)-1,6,9a,10a-tetamethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-, 2H-CYCLOPENTA(B)NAPHTHO(2,3-D)FURAN-10-ACETIC ACID, 5-(ACETYLOXY)-2-(3-FURANYL)-3,3A,4A,5,5A,6,9,9A,10,10A-DECAHYDRO-6-(METHOXYCARBONYL)-1,6,9A,10A-TETRAMETHYL-9-OXO-, METHYL ESTER, (2R,3AR,4AS,5R,5AR,6R,9AR,10S,10AR)-, methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta[b]naphtho[2,3-d]furan-6-carboxylate, 2H-Cyclopenta[b]naphtho[2,3-d]furan-10-acetic acid, 5-(acetyloxy)-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-6-(methoxycarbonyl)-1,6,9a,10a-tetramethyl-9-oxo-, methyl ester, (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-, C30H36O9, methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo(8.6.0.03,8.011,15)hexadeca-5,11-diene-4-carboxylate, methyl (2R,3aR,4aS,5R,5aR,6R,9aR,10S,10aR)-5-(acetyloxy)-2-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-1,6,9a,10a-tetramethyl-9-oxo-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-2H-cyclopenta(b)naphtho(2,3-d)furan-6-carboxylate, SCHEMBL1111339, CHEMBL1774397, BDBM92412, DTXCID00130659, HY-N3187, AKOS032948867, AT40292, FN26221, FS-9292, DA-76187, CS-0023534, NS00034172, AQ-152/42730366, Q3886776, (4a,5a,6a,7a,15b,17a)-6-(Acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-8,24-dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylate methyl ester, (4a,5a,6a,7a,15b,17a)-6-(Acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-8,24-dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid methyl ester, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-6-(Acetyloxy)-7,15:21,23-diepoxy-4,8-dimethyl-1-oxo-8,24-dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylate methyl ester, 611-830-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@@H][C@@H][C@]6C)C=O)C=C[C@@]6C)C=O)OC)))))))))OC=O)C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,2R,3R,4R,8R,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O9 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OC4CC(c5ccoc5)C=C4C3CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHOIBRJOQAYBJT-IMGVWCFESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -4.751 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.532 |
| Synonyms | nimbin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C, CC=CC(C)=O, COC, COC(C)=O, coc |
| Compound Name | Nimbin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 540.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.195047594871797 |
| Inchi | InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cleome Pungens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Daphniphyllum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Marcetella Moquiniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phalaenopsis Schilleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all