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Showing NP-Card for (1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one (NP0330297)

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Record Information
Version1.0
Created at2022-09-12 15:30:12 UTC
Updated at2022-09-12 15:30:12 UTC
NP-MRD IDNP0330297
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one
Description (1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one is found in Sarcophyton ehrenbergi. Based on a literature review very few articles have been published on (1S,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]Octadeca-2,11,15-trien-17-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)


  Mrv1652309122217302D          

 23 25  0  0  1  0            999 V2000
    5.7660    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.3490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3008    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -1.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3081   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2603   -1.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -1.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
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3D MOL for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)

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3D SDF for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)

  Mrv1652309122217302D          

 23 25  0  0  1  0            999 V2000
    5.7660    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1515    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.3490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3008    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570   -1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1325   -1.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3081   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -0.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2603   -1.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -1.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2CCC(C)=CCC[C@]3(C)O[C@H]3CCC(C)=C[C@@H]2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/t17-,18-,20-/m0/s1

> <INCHI_KEY>
CGAKBBMRMLAYMY-BJLQDIEVSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55755771227237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-17-one

> <JCHEM_LOGP>
4.5514616483333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.703987928070784

> <JCHEM_PKA_STRONGEST_BASIC>
-4.223599962562422

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
93.2384

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)
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PDB for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.763   3.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.483   2.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.022   2.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.741   0.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.280   0.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.000  -0.652   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.361   0.068   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.720  -2.013   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.181  -1.955   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.642  -1.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.823  -3.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.284  -3.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.464  -4.448   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.564  -1.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.025  -1.725   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.953  -2.831   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.570  -2.152   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.209  -2.872   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.788  -0.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.683   0.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.305  -0.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.125   0.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.664   0.883   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    6   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    2                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

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3D PDB for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)
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SMILES for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)
CC1=C2CCC(C)=CCC[C@]3(C)O[C@H]3CCC(C)=C[C@@H]2OC1=O
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INCHI for NP0330297 ((1s,6s,8s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-17-one)
InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/t17-,18-,20-/m0/s1
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SynonymsNot Available
Chemical FormulaC20H28O3
Average Mass316.4410 Da
Monoisotopic Mass316.20384 Da
IUPAC Name(1S,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-17-one
Traditional Name(1S,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-17-one
CAS Registry NumberNot Available
SMILES
CC1=C2CCC(C)=CCC[C@]3(C)O[C@H]3CCC(C)=C[C@@H]2OC1=O
InChI Identifier
InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/t17-,18-,20-/m0/s1
InChI KeyCGAKBBMRMLAYMY-BJLQDIEVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sarcophyton ehrenbergiLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.55ChemAxon
pKa (Strongest Acidic)13.7ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.83 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.24 m³·mol⁻¹ChemAxon
Polarizability36.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound99616  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]