Penniclavine
PubChem CID: 115247
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| Compound Synonyms | Penniclavine, Penniclavin, 519-13-1, 28Z5OY3SFA, (6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol, UNII-28Z5OY3SFA, 9,10-Didehydro-8-hydroxy-6-methylergoline-8beta-methanol, DTXSID301020153, Ergoline-8beta-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, J13.978E, NS00094398, Q15633929, 9,10-DIDEHYDRO-8.ALPHA.-HYDROXY-6-METHYLERGOLINE-8-METHANOL, Ergoline-8-methanol, 9,10-didehydro-8-hydroxy-6-methyl-, (8alpha)-, ERGOLINE-8.BETA.-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, ERGOLINE-8-METHANOL, 9,10-DIDEHYDRO-8-HYDROXY-6-METHYL-, (8.ALPHA.)- |
|---|---|
| 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,9S)-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-ZBFHGGJFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.769 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.144 |
| Synonyms | penniclavine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(C)=CC, c[nH]c |
| Compound Name | Penniclavine |
| 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 Aconitum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Callerya Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Hederacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Merremia Tuberosa (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Turbina Corymbosa (Plant) Rel Props:Reference:ISBN:9780387706375