Sanguinine
PubChem CID: 443722
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| Compound Synonyms | Sanguinine, O-Desmethyl Galanthamine, 60755-80-8, O-Desmethylgalantamine, O-DESMETHYLGALANTHAMINE, O-Desmethyl Galantamine, UNII-L7ZOW3CZ7W, L7ZOW3CZ7W, CHEMBL1524, (1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-9,14-diol, CHEBI:32117, GALANTAMINE METABOLITE M6, GALANTHAMINE, O-DEMETHYL-, DTXSID40209575, 6H-BENZOFURO(3A,3,2-EF)(2)BENZAZEPINE-3,6-DIOL, 4A,5,9,10,11,12-HEXAHYDRO-11-METHYL-, (4AS,6R,8AS)-, O-Demethylgalanthamine, GALANTAMINE HYDROBROMIDE IMPURITY, O-DESMETHYLGALANTAMINE-(USP IMPURITY), GALANTAMINE HYDROBROMIDE IMPURITY, O-DESMETHYLGALANTAMINE-[USP IMPURITY], (1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo(8.6.1.01,12.06,17)heptadeca-6(17),7,9,15-tetraene-9,14-diol, 6-O-demethylgalantamine, SCHEMBL10440905, DTXCID90132066, ARD193991, BDBM50221070, AKOS030242530, (4aS,6R,8aS)-11-Methyl-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepine-3,6-diol, (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepine-3,6-diol, 10-Methyl-galantham-1-ene-3beta,6-diol, MS-23882, DB-257731, HY-131413, CS-0134267, NS00116193, O-DESMETHYLGALANTAMINE [USP IMPURITY], F82739, Q27114789, (1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0?,??.0?,??]heptadeca-6(17),7,9,15-tetraene-9,14-diol, (4aS,6R,8aS)-4a,5,9,10,11,12-Hexahydro-11-methyl-6H-benzofuro[3a,3,2-ef][2]benzazepine-3,6-diol, 10-Methyl-galantham-1-ene-3b,6-diol, Sanguinine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCCC2CC2CCCC(C1)C23 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | O[C@H]C=C[C@][C@H]C6)Occ5cccc6O))))CNCC%10))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CC2CNCCC34CCCCC3OC(C1)C24 |
| Classyfire Subclass | Galanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P22303 |
| Iupac Name | (1S,12S,14R)-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-9,14-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT204 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC23CCNCc4cccc(c42)OC3CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYSGWKOGUVOGFQ-RBOXIYTFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.655 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.508 |
| Synonyms | sanguinine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cO, cOC |
| Compound Name | Sanguinine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 273.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7079584000000003 |
| Inchi | InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1 |
| Smiles | CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leucojum Aestivum (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all