Indicine
PubChem CID: 73614
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| Compound Synonyms | INDICINE, 480-82-0, INDICIN, (+)-Indicine, NSC136052, CHEBI:5897, [(1r,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methyl(2r,3s)-2,3-dihydroxy-2-isopropylbutanoate, T82SFG1584, NSC-136052, [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1R-(1a,7(2R*,3S*),7a-beta))-, [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-(propan-2-yl)butanoate, [(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate, NSC 136052, BRN 4324630, UNII-T82SFG1584, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, ((1R,7AR)-2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (2R,3S)-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2R,3S)-, SCHEMBL166614, CHEMBL471483, DTXSID60197389, SFVVQRJOGUKCEG-XTWPYSKKSA-N, HY-N9130, AKOS030242135, FS-6709, 2,3-Dihydroxy-2-(1-methylethyl)-butanoic acid (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) methyl ester, DA-51478, FI161707, NCI60_000822, CS-0158821, NS00094751, Retronecine,3S)-2,3-dihydroxy-2-isopropylbutyrate], Q27106927, RETRONECINE, 7-((2R,3S)-2,3-DIHYDROXY-2-ISOPROPYLBUTYRATE), [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methyl-butanoate, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHYL ESTER, (1R-(1.ALPHA.,7(2R*,3S*),7A.BETA.))-, Butanoic acid,3-dihydroxy-2-(1-methylethyl)-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2R,3S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O |
| Heavy Atom Count | 21.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H25NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFVVQRJOGUKCEG-XTWPYSKKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -1.536 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.028 |
| Synonyms | indicine, indicinine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Indicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.36 |
| 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 |
| Esol | -1.0228754000000002 |
| Inchi | InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O |
| Nring | 2.0 |
| 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 Asystasia Intrusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dillenia Pentagyna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9788172362300; ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Indigofera Tinctoria (Plant) Rel Props:Reference:ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all