Inuline
PubChem CID: 441708
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| Compound Synonyms | Anthranoyllycoctonine, Inuline, 22413-78-1, Anthraniloyllycoctonine, CHEBI:2759, CHEMBL451362, C08659, [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate, DTXSID40945067, DA-61083, NS00094355, Q27105808, (20-Ethyl-7,8-dihydroxy-1,6,14,16-tetramethoxyaconitan-4-yl)methyl 2-aminobenzoate, 1alpha,6beta,13alpha,16beta-Tetramethoxy, 7,8-dihydroxy, 4beta-antranoyloxy- N ethylaconitane |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H][C@@H][C@]CC[C@@H][C@]6C[C@@]9O)[C@@]O)C[C@@H][C@H]C[C@@H]9[C@@H]7[C@H]5OC)))))))OC))))))NC8)CC)))))OC)))))COC=O)cccccc6N |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46N2O8 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNDHDYDFEDRMGH-CAEIVAEBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.78125 |
| Logs | -2.517 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.54 |
| Synonyms | anthranoyllycoctonine, inuline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cC(=O)OC, cN |
| Compound Name | Inuline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.947015485714287 |
| Inchi | InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Delphinium Vestitum (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Inula Royleana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053