Linderane
PubChem CID: 6915739
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| Compound Synonyms | Linderane, 13476-25-0, CHEBI:6474, CHEMBL1079723, AKOS015896801, (1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one, C09495, KBMSVODXFLAQNJ-DXGHHDSJSA-N, ZINC00898605, FL73785, AC-34842, NP-013326, Q27107216, (1S,4Z,12S,13S)-5,10-Dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCCCCC13CC23 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC[C@]O[C@H]3[C@H]ccC%11)occ5C))))))OC6=O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Dioxanes |
| Scaffold Graph Node Level | OC1OC2C3CCOC3CCCCCC13OC23 |
| Classyfire Subclass | 1,4-dioxanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=C1OC2c3ccoc3CC=CCCC13OC23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBMSVODXFLAQNJ-DXGHHDSJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.487 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.855 |
| Synonyms | linderane |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C[C@]12O[C@H]1COC2=O, coc |
| Compound Name | Linderane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.820328642105263 |
| Inchi | InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1 |
| Smiles | C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Neolitsea Scrobiculata (Plant) Rel Props:Reference:ISBN:9770972795006