Np mrd loader

Showing NP-Card for Isocaryolane 1α-9β-Diol (NP0353403)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2026-02-21 04:46:14 UTC
Updated at2026-02-21 08:01:55 UTC
NP-MRD IDNP0353403
Natural Product DOIhttps://doi.org/10.57994/7886
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsocaryolane 1α-9β-Diol
Description Isocaryolane 1α-9β-Diol was first documented in 2021 (PMID: 33378620).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353403 (Isocaryolane 1α-9β-Diol)


  Mrv2104 03222301582D          

 19 21  0  0  1  0            999 V2000
   -1.0414   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3265   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4029   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1058   -0.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4263    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1405    1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
  4 16  1  6  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
Download

3D MOL for NP0353403 (Isocaryolane 1α-9β-Diol)

Download
3D SDF for NP0353403 (Isocaryolane 1α-9β-Diol)

  Mrv2104 03222301582D          

 19 21  0  0  1  0            999 V2000
   -1.0414   -0.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3265   -0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4029   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1058   -0.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    1.2698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4263    2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    0.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1405    1.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
  4 16  1  6  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)C[C@@](O)(CC[C@@H]3O)[C@@]1([H])CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14-,15+/m1/s1

> <INCHI_KEY>
SFJOMLIUSIKKRA-NUNXZZDCSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

$$$$

Download
3D-SDF for NP0353403 (Isocaryolane 1α-9β-Diol)
Download
PDB for NP0353403 (Isocaryolane 1α-9β-Diol)
HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.944  -1.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.666   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.181   0.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.151  -0.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.609  -1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.053  -2.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.504  -1.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.485  -2.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.926   0.169   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.283  -0.156   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.797  -0.434   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.026   1.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.853   2.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.313   2.370   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.796   3.821   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      -1.043  -1.382   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       0.126   1.389   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -0.262   2.879   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -1.389   1.666   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   19                                             
CONECT    3    2                                                            
CONECT    4    2    5   16   17                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7   14                                                       
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   17                                             
CONECT   15   14                                                            
CONECT   16    4                                                            
CONECT   17    4   14   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

Download
3D PDB for NP0353403 (Isocaryolane 1α-9β-Diol)
Download
SMILES for NP0353403 (Isocaryolane 1α-9β-Diol)
[H][C@@]12CC[C@]3(C)C[C@@](O)(CC[C@@H]3O)[C@@]1([H])CC2(C)C
Download
INCHI for NP0353403 (Isocaryolane 1α-9β-Diol)
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14-,15+/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H26O2
Average Mass238.3710 Da
Monoisotopic Mass238.19328 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC[C@]3(C)C[C@@](O)(CC[C@@H]3O)[C@@]1([H])CC2(C)C
InChI Identifier
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14-,15+/m1/s1
InChI KeySFJOMLIUSIKKRA-NUNXZZDCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-21View Spectrum
1D NMR13C NMR Spectrum (1D, 150.0, Methanol-d4, simulated)[email protected]Not AvailableNot Available2026-02-21View Spectrum
Species
Species of Origin
Species NameSourceReference
Perovskia artemisioides
      Not Available
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
External LinksNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.0c00832
  2. PMID: 33378620