Isopenniclavine
PubChem CID: 12311156
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| Compound Synonyms | Isopenniclavine, Isopenniclavin, UNII-957F5HGG0I, 957F5HGG0I, 478-92-2, Ergoline-8alpha-methanol, 9,10-dihydro-8-hydroxy-6-methyl-, 9,10-Didehydro-8-hydroxy-6-methylergoline-8-methanol (8beta)-, J691.021A, Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8beta)-, 9,10-DIDEHYDRO-8.BETA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL, ERGOLINE-8.ALPHA.-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, (6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo(4,3-fg)quinolin-9-ol, (6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol, DTXSID60963945, Q27271756, 8-(Hydroxymethyl)-6-methyl-9,10-didehydroergolin-8-ol, 9,10-DIDEHYDRO-8BETA-HYDROXY-6-METHYLERGOLINE-8-METHANOL, ERGOLINE-8ALPHA-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, ERGOLINE-8-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, (8.BETA.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | OC[C@]O)CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9R)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O2 |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCHBNRCSCHMJFD-GDBMZVCRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -2.245 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.227 |
| Synonyms | isopenniclavine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(C)=CC, c[nH]c |
| Compound Name | Isopenniclavine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 270.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.137 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 270.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4571584 |
| Inchi | InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16-/m1/s1 |
| Smiles | CN1C[C@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all