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Showing NP-Card for 3α,12β-Dihydroxycaryophyllene (NP0353409)

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Record Information
Version2.0
Created at2026-02-21 05:59:05 UTC
Updated at2026-02-21 08:01:56 UTC
NP-MRD IDNP0353409
Natural Product DOIhttps://doi.org/10.57994/7892
Secondary Accession NumbersNone
Natural Product Identification
Common Name3α,12β-Dihydroxycaryophyllene
Description 3α,12β-Dihydroxycaryophyllene was first documented in 2021 (PMID: 33378620).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0353409 (3α,12β-Dihydroxycaryophyllene)


  Mrv2104 03222303112D          

 19 20  0  0  1  0            999 V2000
    0.4524    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3726   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8077   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7634    0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9287   -2.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  5  2  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  1  0  0  0
  5 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
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3D MOL for NP0353409 (3α,12β-Dihydroxycaryophyllene)

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3D SDF for NP0353409 (3α,12β-Dihydroxycaryophyllene)

  Mrv2104 03222303112D          

 19 20  0  0  1  0            999 V2000
    0.4524    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3726   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8077   -0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    0.0779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7634    0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -2.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -1.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9287   -2.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  5  2  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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  1  0  0  0
  5 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@](C)(CO)[C@]1([H])C[C@@H](O)\C(C)=C/CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-10-5-4-6-11(2)14(17)7-13-12(10)8-15(13,3)9-16/h6,12-14,16-17H,1,4-5,7-9H2,2-3H3/b11-6-/t12-,13-,14-,15+/m1/s1

> <INCHI_KEY>
BWGHMIOAHJTYSJ-MWOOOAIZSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

$$$$

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3D-SDF for NP0353409 (3α,12β-Dihydroxycaryophyllene)
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PDB for NP0353409 (3α,12β-Dihydroxycaryophyllene)
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       0.844   0.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.844  -1.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.696  -1.302   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.466  -2.635   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.384  -1.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.374  -0.122   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.891   0.145   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.158   1.662   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.225  -0.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.404   0.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.751  -2.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.225  -3.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.891  -4.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.374  -4.021   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.604  -5.355   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       1.734   0.094   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.384  -2.842   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       1.734  -4.237   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       0.844  -2.842   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5   19                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   16   17                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16    5                                                            
CONECT   17    5   14   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0353409 (3α,12β-Dihydroxycaryophyllene)
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SMILES for NP0353409 (3α,12β-Dihydroxycaryophyllene)
[H][C@]12C[C@@](C)(CO)[C@]1([H])C[C@@H](O)\C(C)=C/CCC2=C
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INCHI for NP0353409 (3α,12β-Dihydroxycaryophyllene)
InChI=1S/C15H24O2/c1-10-5-4-6-11(2)14(17)7-13-12(10)8-15(13,3)9-16/h6,12-14,16-17H,1,4-5,7-9H2,2-3H3/b11-6-/t12-,13-,14-,15+/m1/s1
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SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@](C)(CO)[C@]1([H])C[C@@H](O)\C(C)=C/CCC2=C
InChI Identifier
InChI=1S/C15H24O2/c1-10-5-4-6-11(2)14(17)7-13-12(10)8-15(13,3)9-16/h6,12-14,16-17H,1,4-5,7-9H2,2-3H3/b11-6-/t12-,13-,14-,15+/m1/s1
InChI KeyBWGHMIOAHJTYSJ-MWOOOAIZSA-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