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Showing NP-Card for (1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol (NP0262616)

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Record Information
Version2.0
Created at2022-09-08 05:30:19 UTC
Updated at2022-09-08 05:30:20 UTC
NP-MRD IDNP0262616
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol
DescriptionCHEMBL498074 belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. (1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol is found in Sarcophyton glaucum. Based on a literature review very few articles have been published on CHEMBL498074.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)


  Mrv1652309082207302D          

 23 25  0  0  1  0            999 V2000
   -0.4342   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2573    0.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2255   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -1.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7816   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.7311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2517   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.5889    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  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  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 NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)

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3D SDF for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)

  Mrv1652309082207302D          

 23 25  0  0  1  0            999 V2000
   -0.4342   -0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971   -0.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944   -0.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2573    0.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2255   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069   -1.7880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7816   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -1.7311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2517   -2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603   -1.5889    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  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  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  1  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2[C@H](OC1)\C=C(C)\CC[C@@H]1O[C@@]1(C)CC\C=C(C)\C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13-6-5-9-20(4)18(23-20)8-7-14(2)11-17-19(16(21)10-13)15(3)12-22-17/h6,11,16-18,21H,5,7-10,12H2,1-4H3/b13-6+,14-11+/t16-,17+,18-,20-/m0/s1

> <INCHI_KEY>
ZLZPIHHAJYNCAU-NZBKKJSSSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38248262181172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2E,6S,8S,11E,14S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-14-ol

> <JCHEM_LOGP>
3.1120859399999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.447970623919844

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0402576490974598

> <JCHEM_POLAR_SURFACE_AREA>
41.989999999999995

> <JCHEM_REFRACTIVITY>
94.7935

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2E,6S,8S,11E,14S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0^{6,8}]octadeca-2,11,15-trien-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)
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PDB for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.811  -0.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.043  -1.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.488  -1.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.856  -0.229   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.480   0.463   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.837   0.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.376   0.932   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.694  -0.575   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.775   1.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.151   0.885   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.091  -0.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.408  -1.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.754  -1.095   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.519  -2.909   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.039  -3.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.059  -4.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.660  -5.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.284  -4.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.653  -2.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.745  -4.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.805  -3.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.470  -3.999   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.673  -2.966   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   12   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20    3   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 NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)
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SMILES for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)
CC1=C2[C@H](OC1)\C=C(C)\CC[C@@H]1O[C@@]1(C)CC\C=C(C)\C[C@@H]2O
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INCHI for NP0262616 ((1r,2e,6s,8s,11e,14s)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.0⁶,⁸]octadeca-2,11,15-trien-14-ol)
InChI=1S/C20H30O3/c1-13-6-5-9-20(4)18(23-20)8-7-14(2)11-17-19(16(21)10-13)15(3)12-22-17/h6,11,16-18,21H,5,7-10,12H2,1-4H3/b13-6+,14-11+/t16-,17+,18-,20-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H30O3
Average Mass318.4570 Da
Monoisotopic Mass318.21949 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC1=C2[C@H](OC1)\C=C(C)\CC[C@@H]1O[C@@]1(C)CC\C=C(C)\C[C@@H]2O
InChI Identifier
InChI=1S/C20H30O3/c1-13-6-5-9-20(4)18(23-20)8-7-14(2)11-17-19(16(21)10-13)15(3)12-22-17/h6,11,16-18,21H,5,7-10,12H2,1-4H3/b13-6+,14-11+/t16-,17+,18-,20-/m0/s1
InChI KeyZLZPIHHAJYNCAU-NZBKKJSSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sarcophyton glaucumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10018967  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11844490  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]