Methoxynepataefolin
PubChem CID: 11618968
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| Compound Synonyms | Methoxynepataefolin, CHEMBL2036988 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CCCC1C2CCC1(CC1)C31CCC2(CCCC2)C1 |
| Np Classifier Class | Tetracyclic diterpenoids |
| Deep Smiles | CO[C@@H]OC[C@]C5)CC[C@@]O5)[C@]CO3))C[C@H][C@@H][C@]6CCC[C@@]6C=O)OC8)))C)))))))OC=O)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P20309 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O8 |
| Scaffold Graph Node Bond Level | O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBXFGTHKNFHIFR-XXPYTPQDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.207 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.756 |
| Synonyms | methoxynepetaefolin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, COC, COC(C)=O, CO[C@H](C)OC, C[C@]1(C)CO1 |
| Compound Name | Methoxynepataefolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.186206200000002 |
| Inchi | InChI=1S/C23H32O8/c1-14(24)30-15-9-22(13-29-22)23(8-7-20(31-23)10-16(26-3)27-11-20)21-6-4-5-19(2,17(15)21)18(25)28-12-21/h15-17H,4-13H2,1-3H3/t15-,16-,17+,19+,20-,21-,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2(CO2)[C@]3(CC[C@@]4(O3)C[C@@H](OC4)OC)[C@]56[C@@H]1[C@](CCC5)(C(=O)OC6)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Fasciculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Leonotis Nepetaefolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Leonotis Nepetifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279