(-)-Caaverine
PubChem CID: 23335
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| Compound Synonyms | (-)-Caaverine, 6899-64-5, NORAPORPHIN-1-OL, 2-METHOXY-, 2-Methoxynoraporphin-1-ol, (6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol, 4H-Dibenzo(de,g)quinolin-1-ol, 5,6,6a,7-tetrahydro-2-methoxy-, C09368, CHEBI:84, DTXSID00219034, Q27105227 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@H]c6c-cccccc6C%10)))))))c%10O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUSFBAYEYGRYOT-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 1.0 |
| Synonyms | caaverine |
| Esol Class | Soluble |
| Functional Groups | CNC, cO, cOC |
| Compound Name | (-)-Caaverine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 267.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 267.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5386336 |
| Inchi | InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 |
| Smiles | COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)O |
| 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 Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all