Nerinine
PubChem CID: 573106
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| Compound Synonyms | Nerinine, MNAREALDHXFRFJ-UHFFFAOYSA-N, 8,9,10-Trimethoxy-1-methyllycorenan-7-ol # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCC3C12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COcccCCCC=CC6NC)CC5)))))))OCc6cc%10OC)))OC))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)COC1CCC3CCNC3C12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H25NO5 |
| Scaffold Graph Node Bond Level | C1=C2CCNC2C2c3ccccc3COC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNAREALDHXFRFJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 3.0 |
| Synonyms | nerinine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, cC(O)OC, cOC |
| Compound Name | Nerinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 347.4 |
| 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 | -2.7169482000000005 |
| Inchi | InChI=1S/C19H25NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16,19,21H,6-8H2,1-4H3 |
| Smiles | CN1CCC2=CCC3C(C21)C4=CC(=C(C(=C4C(O3)O)OC)OC)OC |
| 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 Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all