3'-Benzoylindicine
PubChem CID: 91751312
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| Compound Synonyms | 3'-benzoylindicine, QRFQYTMJHJMQOP-DJZBOODTSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC(C)C1CCCCC1)CCC1CCC2CCCC21 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=Ccccccc6))))))O[C@H][C@@]C=O)OCC=CCN[C@H]5[C@H]O)CC5)))))))))))CC)C))O))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCOC(O)C1CCCCC1)OCC1CCN2CCCC12 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R)-3-hydroxy-3-[[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methoxycarbonyl]-4-methylpentan-2-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H29NO6 |
| Scaffold Graph Node Bond Level | O=C(CCOC(=O)c1ccccc1)OCC1=CCN2CCCC12 |
| Inchi Key | QRFQYTMJHJMQOP-DJZBOODTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3'-benzoyl-indicine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O, cC(=O)OC |
| Compound Name | 3'-Benzoylindicine |
| Exact Mass | 403.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 403.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H29NO6/c1-14(2)22(27,15(3)29-20(25)16-7-5-4-6-8-16)21(26)28-13-17-9-11-23-12-10-18(24)19(17)23/h4-9,14-15,18-19,24,27H,10-13H2,1-3H3/t15-,18+,19+,22+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075