3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine
PubChem CID: 72360
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| Compound Synonyms | 3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine, (1R,2R,3R,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol, 1-epialexine hemihydrate, 7-epialexine, 7-epi-australine, CAST-3, CHEMBL469429, SCHEMBL2433855, (1r,2r,3r,7r,7ar)-hexahydro-3-(hydroxylmethyl)-1h-pyrrolizine-1,2,7-triol, 1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, (1R,2R,3R,7R,7aR)-, 1H-Pyrrolizine-1,2,7-triol, hexahydro-2-(hydroxymethyl)-, (1R-(1alpha,2beta,3alpha,7beta,7aalpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | OC[C@@H][C@@H]O)[C@@H][C@@H]N5CC[C@H]5O))))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3R,7R,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIQMLBKBQCVDEY-FMDGEEDCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.309 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.639 |
| Synonyms | 7,7a-diepialexine, 7,7a-diepialexine[(1r,2r,3r,7r,7ar)-3-hydroxymethyl-1,2,7-trihydroxy-pyrrolizidine] |
| Esol Class | Highly soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 3-(Hydroxymethyl)-1,2,7-trihydroxypyrrolizidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 189.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.11759179999999997 |
| Inchi | InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1 |
| Smiles | C1CN2[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1O)O)O)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cassine Glauca (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Commiphora Sphaerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrina Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helichrysum Drakensbergense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Paramignya Monophylla (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Divaricatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Prosopis Africana (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Prunus Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Richteria Pyrethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Santolina Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Satureja Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all