Np mrd loader

Showing NP-Card for (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol (NP0335865)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 03:36:52 UTC
Updated at2024-09-11 03:36:52 UTC
NP-MRD IDNP0335865
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol
Description(3B,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)


  Mrv2104 05262306092D          

 28 30  0  0  0  0            999 V2000
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
Download

3D MOL for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)

Download
3D SDF for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)

  Mrv2104 05262306092D          

 28 30  0  0  0  0            999 V2000
   -0.0734    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    0.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 10  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 16  1  0  0  0  0
 24 19  2  0  0  0  0
 25  6  1  0  0  0  0
 25 20  1  0  0  0  0
 26  7  1  0  0  0  0
 26 22  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2(CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C2=C1C)OC

> <INCHI_IDENTIFIER>
InChI=1/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8+

> <INCHI_KEY>
MEKWGZJWKCYLQM-XYOKQWHBNA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68452917987538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.806331115333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.936706545673946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8264845569222166

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
106.0822

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)
Download
PDB for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.137  10.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   5.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.371  -0.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.137   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.137   5.923   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.713   2.843   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.036   0.541   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   21                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8    1   12                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11   15   22                                                       
CONECT   12    2    8   19                                                  
CONECT   13    3   17   20                                                  
CONECT   14    4   16   21                                                  
CONECT   15    9   11   21                                                  
CONECT   16   10   14   23                                                  
CONECT   17   13   18   22                                                  
CONECT   18   17   21   27                                                  
CONECT   19   12   24   27                                                  
CONECT   20   13   25   28                                                  
CONECT   21    5   14   15   18                                             
CONECT   22   11   17   26   28                                             
CONECT   23   16                                                            
CONECT   24   19                                                            
CONECT   25    6   20                                                       
CONECT   26    7   22                                                       
CONECT   27   18   19                                                       
CONECT   28   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

Download
3D PDB for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)
Download
SMILES for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)
COC1OC2(CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C2=C1C)OC
Download
INCHI for NP0335865 ((3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol)
InChI=1/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC22H34O6
Average Mass394.5080 Da
Monoisotopic Mass394.23554 Da
IUPAC Name6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
Traditional Name6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2H,4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
COC1OC2(CC3CCC(O)C(C)C3(C)C(OC(=O)C(\C)=C\C)C2=C1C)OC
InChI Identifier
InChI=1/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8+
InChI KeyMEKWGZJWKCYLQM-XYOKQWHBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon  made up of two fused benzene rings.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassNaphthofurans  
Sub ClassNot Available
Direct ParentNaphthofurans  
Alternative Parents
Substituents
  • Naphthofuran
    • 

  • Fatty acid ester
    • 

  • Ketal
    • 

  • Fatty acyl
    • 

  • Cyclic alcohol
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Dihydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • 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
logP3.81ChemAxon
pKa (Strongest Acidic)14.94ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity106.08 m³·mol⁻¹ChemAxon
Polarizability43.68 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available