Nepetaefolin
PubChem CID: 99893
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| Compound Synonyms | Nepetefolin, Nepetaefolin, 29606-32-4, NSC 251678, 8betaH-Labd-14-en-19-oic acid, 8,20:9,13:15,16-triepoxy-6beta,17-dihydroxy-, delta-lactone, acetate, Trispiro(furan-3(2H),2'(5'H)-furan-5',8''-(8H-4,8a)propano(1H-2)benzopyran-7''(3''H),2'''-oxiran)-3''-one, 5''-(acetyloxy)-3',4',4'',4''a,5'',6''-hexahydro-4''-methyl-, (4''S-(4''alpha,4''aalpha,5''beta,7''beta,8''alpha(S*),8''aalpha))-, (1''S,3R,3''r,5's,5''r,6''r,7''s)-7''-methyl-8''-oxo-2H-trispiro(furan-3,2'-oxolane-5',2''-(9)oxatricyclo(5.3.3.0,)tridecane-3'',2'''-oxirane)-5''-yl acetic acid, (1''S,3R,3''r,5's,5''r,6''r,7''s)-7''-methyl-8''-oxo-2H-trispiro[furan-3,2'-oxolane-5',2''-[9]oxatricyclo[5.3.3.0,]tridecane-3'',2'''-oxirane]-5''-yl acetic acid, DTXSID70952082, NSC251678, NSC-251678, 1''-Methyl-11''-oxo-1'',3'',4'',7'',8'',8''a-hexahydro-2H,2''H-trispiro[furan-3,2'-oxolane-5',5''-[1,4a](methanooxymethano)naphthalene-6'',2'''-oxiran]-8''-yl acetate, 8.beta.H-Labd-14-en-19-oic acid,20:9,13:15,16-triepoxy-6.beta.,17-dihydroxy-, .delta.-lactone, acetate, 8betaH-Labd-14-en-19-oic acid, 8,20:9,13:15,16-triepoxy-6beta,17-dihydroxy-, delta-lactone, acetate (8CI), Trispiro(furan-3(2H),2'(5'H)-furan-5',8''-(8H-4,8a)propano(1H-2)benzopyran-7''(3''H),2'''-oxiran)-3''-one, 5''-(acetyloxy)-3',4',4'',4''a,5'',6''-hexahydro-4''-methyl-, (4''S-(4''alpha,4''aalpha,5''beta,7''beta,8''alpha(S*),8''aalpha))-(9CI), Trispiro[furan-3(2H),8''-[8H-4,8a]propano[1H-2]benzopyran-7''(3''H),2'''-oxiran]-3''-one, 5''-(acetyloxy)-3',4',4'',4''a,5'',6''-hexahydro-4''-methyl-, [4''S-[4''.alpha.,4''a.alpha.,5''.beta.,7''.beta.,8''.alpha.(S*),8''a.alpha.]]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CCCC1C2CCC1(CC1)C31CCC2(CCCC2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC=O)OCCCCO3))CCC6CC)CCC6)))C=O)OC6))))))CCCO5)C=COC5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OCC23CCCC1C2CCC1(CO1)C31CCC2(CCOC2)O1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | O=C1OCC23CCCC1C2CCC1(CO1)C31CCC2(C=COC2)O1 |
| Inchi Key | ITQNNYKKNNEJKM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nepetaefolin |
| Esol Class | Soluble |
| Functional Groups | C1=COCC1, CC1(C)CO1, COC, COC(C)=O |
| Compound Name | Nepetaefolin |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O7/c1-14(23)28-15-10-21(13-27-21)22(7-6-19(29-22)8-9-25-11-19)20-5-3-4-18(2,16(15)20)17(24)26-12-20/h8-9,15-16H,3-7,10-13H2,1-2H3 |
| Smiles | CC(=O)OC1CC2(CO2)C3(CCC4(O3)COC=C4)C56C1C(CCC5)(C(=O)OC6)C |
| 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 Leonotis Nepetifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279