13-Hydroxylupanine
PubChem CID: 73404
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| Compound Synonyms | Hydroxylupanine, 13-Hydroxylupanine, Jamaidine, Oxylupanine, Luparine, hydroxy-, 15358-48-2, (+)-13-Hydroxylupanine, 13a-Hydroxylupanin, d-Hydroxylupanine, 13-Oxylupanine, 13-Hydroxylupanin, Octalupine, Alkaloid C 2, from Cadia purpurea, 320ZHE5W55, Hydroxylupanin, (+)-13alpha-Hydroxylupanine, Lupanine, hydroxy-, LUPANINE, 13-HYDROXY-, 13.alpha.-Hydroxylupanine, 13alpha-Hydroxylupanine, NSC 70827, BRN 0087896, Lupanine, 13alpha-hydroxy-, Lupanine, 13-alpha-hydroxy-, UNII-320ZHE5W55, NSC-70827, 13-alpha-Hydroxylupanine, (+)-13a-Hydroxylupanine, HYDROXYLUPANINE [MI], 4-25-00-00082 (Beilstein Handbook Reference), Dodecahydro-2-hydroxy-7,14-methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-, SCHEMBL4260109, AKOS040763568, 13.ALPHA.-HYDROXY-2-OXOSPARTEINE, 7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one, dodecahydro-2-hydroxy-, (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-, 7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-9-hydroxy-, (7S-(7alpha,7abeta,9beta,14alpha,14aalpha))-, HY-119926, CS-0078788, NS00066965, Q27256103, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, DODECAHYDRO-2-HYDROXY-, (2S,7S,7AR,14S,14AS)-, 7,14-Methano-2H,11H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one,dodecahydro-2-hydroxy-, (2S,7S,7aR,14S,14aS)-, InChI=1/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10?,11?,12-,13-,14-/m0/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@H]CCN[C@@H]C6)[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,9S,10S,12S)-12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVYKIBAJVKEZSQ-YHQUGGNUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -0.746 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.893 |
| Synonyms | 13-hydroxy-lupanine, 13-hydroxylupanine, hydoxylupanine, hydroxylupanine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CO |
| Compound Name | 13-Hydroxylupanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8570877999999997 |
| Inchi | InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13+,14-/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Cuscuta Reflexa (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 6. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 7. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pistia Stratiotes (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all