Neolinderan
PubChem CID: 595425
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| Compound Synonyms | Neolinderane, Neolinderan, NJMLHRWYACXVHJ-UHFFFAOYSA-N, (1aS,7R,11aS)-1a,2,3,7,11,11a-Hexahydro-8,11a-dimethyl-5H-7,4-methenofuro[3,2-c]oxireno[f]oxacycloundecin-5-one, 10.beta.H-Germacra-4,7,11-trien-15-oic acid, 1.beta.,10:8,12-diepoxy-6.alpha.-hydroxy-, .gamma.-lactone, 5H-7,4-Methenofuro[3,2-c]oxireno[f]oxacycloundecin-5-one, 1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, [1aR-(1aR*,7R*,11aR*)]-, 5H-7,4-Methenofuro[3,2-c]oxireno[f]oxacycloundecin-5-one, 1a,2,3,7,11,11a-hexahydro-8,11a-dimethyl-, [1aR-(1aR,7R,11aR)]- |
|---|---|
| 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 | CC1CC2CC1CCC1CC1CC1CCCC21 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=COCC=C5CCCOC3Ccc%11cC)co5))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1OC2CC1CCC1OC1CC1OCCC12 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=C1OC2C=C1CCC1OC1Cc1occc12 |
| Inchi Key | NJMLHRWYACXVHJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neolinderane |
| Esol Class | Soluble |
| Functional Groups | CC1=CCOC1=O, CC1OC1(C)C, coc |
| Compound Name | Neolinderan |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O4/c1-8-7-17-11-6-15(2)12(19-15)4-3-9-5-10(13(8)11)18-14(9)16/h5,7,10,12H,3-4,6H2,1-2H3 |
| Smiles | CC1=COC2=C1C3C=C(CCC4C(C2)(O4)C)C(=O)O3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9770972795006