9-O-Demethylhomolycorine
PubChem CID: 388787
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| Compound Synonyms | 9-O-Demethylhomolycorine, 6879-81-8, CHEBI:31154, (5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one, Lycorenan-7-one, 9-hydroxy-10-methoxy-1-methyl-, 9-hydroxy-10-methoxy-1-methyllycorenan-7-one, C12190, CHEMBL1979251, DTXSID90988500, NSC683872, NSC-683872, NCI60_030153, Q27114182 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CCCC3C2C2CCCCC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | COccc[C@@H][C@@H]CC=C[C@H]6NC)CC5)))))))OC=O)c6cc%10O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | OC1OC2CCC3CCNC3C2C2CCCCC12 |
| Classyfire Subclass | Homolycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5aR,11bS,11cS)-9-hydroxy-10-methoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2CC=C3CCNC3C2c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLDOBKJPRUQEEC-FVQBIDKESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.782 |
| Synonyms | 9-demethylhomolycorine, 9-o-demethyl homolycorine, 9-o-demethylhomolycorine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, cC(=O)OC, cO, cOC |
| Compound Name | 9-O-Demethylhomolycorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 301.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| 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 | -2.877288181818182 |
| Inchi | InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC |
| 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 Crinum Viviparum (Plant) Rel Props:Reference:ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Narcissus Tazetta (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all