Nepetaefolin
Basic information
- CAS
29606-32-4- Standard SMILES
CC(=O)OC1CC2(CO2)C2(CCC3(C=COC3)O2)C23CCCC(C)(C(=O)OC2)C13- InChIKey
ITQNNYKKNNEJKM-UHFFFAOYSA-N- Molecular formula
- C22H28O7
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.18350323
Overview
spiro dihydrofuran diterpene component of Leonotis nepetaefolia extract which showed antineoplastic action; structure
Names & identifiers
- Preferred name
- Nepetaefolin
- IUPAC
- 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
Names & synonyms
Nepetaefolin29606-32-4RefChem:165452NepetefolinNSC 251678SCHEMBL28297723DTXSID70952082NSC251678NSC-2516781''-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 acetate8.beta.H-Labd-14-en-19-oic acid,20:9,13:15,16-triepoxy-6.beta.,17-dihydroxy-, .delta.-lactone, acetate8betaH-Labd-14-en-19-oic acid, 8,20:9,13:15,16-triepoxy-6beta,17-dihydroxy-, delta-lactone, acetate
Show more names
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))-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.]]-
Database identifiers
- CAS
29606-32-4- PubChem CID
- 99893
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 83.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 824
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Compound notes
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