NP-MRD: Showing NP-Card for Crovatin (NP0139057)

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Record Information

Version

1.0

Created at

2022-06-29 19:37:39 UTC

Updated at

2022-06-29 19:37:39 UTC

NP-MRD ID

NP0139057

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Crovatin

Description

Crovatin belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Crovatin is found in Chrozophora oblongifolia and Croton levatii. Crovatin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500152D          

 27 32  0  0  0  0            999 V2000
    0.5086    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679   -0.8834    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
   -5.5289    1.5661    0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.1239    0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -0.1994    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -1.0067    0.8156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -0.7643   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6540   -0.2785   -1.7787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8345   -1.3776   -2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.4850   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.0646   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8786   -0.2443   -0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1463   -0.7183   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.5714   -1.1658 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1071    0.8084   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -0.0767    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.6463    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8303    1.8950    0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    2.0510   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    1.6034   -0.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    1.0816   -0.9011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2947    1.8142   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    1.1301   -0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9327    0.9013   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -0.2407    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3977   -0.2189    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    0.4828    2.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.0259    1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5312   -1.3207    1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    0.9161    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    1.5323    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    2.6332    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -1.8952   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -0.1781   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4164   -2.3283   -2.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.1249   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -1.0149   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -2.5791   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.9561    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2569   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.3411   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0272    0.6207   -2.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -1.1353    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    0.2276    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    2.9794   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.9082   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    1.7482    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281    0.3125    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.2489    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    0.2563    3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.5770    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    0.7170    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.6087    2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -2.1682    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -1.2467    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 12 13  1  0
 13 17  2  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 23  5  1  0
 14 13  1  0
 22  6  1  0
 23  9  1  0
 19 10  1  0
 26 10  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  6
  6 32  1  6
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  1
 11 38  1  0
 11 39  1  0
 12 40  1  6
 19 44  1  6
 21 45  1  1
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  6
 27 51  1  0
 27 52  1  0
 27 53  1  0
 17 43  1  0
 15 42  1  0
 14 41  1  0
M  END


  Mrv1533004171500152D          

 27 32  0  0  0  0            999 V2000
    0.5086    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5254   -0.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -1.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6384   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8679   -0.8834    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C2CCC3C45CC(OC4OC(O2)C13CCC5C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-11-5-7-20-15-4-3-13(16(20)17(22)23-2)25-18(20)27-19-21(11,15)9-14(26-19)12-6-8-24-10-12/h6,8,10-11,13-16,18-19H,3-5,7,9H2,1-2H3

> <INCHI_KEY>
GRJSIUBKDJRQIL-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12862329917451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.0¹,¹¹.0⁵,⁹.0⁵,¹⁶]heptadecane-17-carboxylate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.1063178213333327

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8508140326157174

> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001

> <JCHEM_REFRACTIVITY>
93.0797

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.0¹,¹¹.0⁵,⁹.0⁵,¹⁶]heptadecane-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.949   0.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.720   1.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.678   1.859   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.112   3.057   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.475   0.067   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.418   0.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.891   1.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.474   2.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.755   0.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.589   0.219   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.275   0.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.314  -0.530   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.397  -1.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.810  -1.341   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.426  -2.141   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.893  -1.489   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.194  -1.517   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.055   0.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.518   1.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.938   2.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.066   1.718   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.739   1.528   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.852  -0.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.692   0.839   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.179   0.439   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.258  -1.099   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.820  -1.649   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   14   21                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16    6                                                       
CONECT   18   16    5    9   19                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

methyl 7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.0¹,¹¹.0⁵,⁹.0⁵,¹⁶]heptadecane-17-carboxylate

Traditional Name

methyl 7-(furan-3-yl)-4-methyl-8,10,12-trioxapentacyclo[11.3.1.0¹,¹¹.0⁵,⁹.0⁵,¹⁶]heptadecane-17-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C2CCC3C45CC(OC4OC(O2)C13CCC5C)C1=COC=C1

InChI Identifier

InChI=1S/C21H26O6/c1-11-5-7-20-15-4-3-13(16(20)17(22)23-2)25-18(20)27-19-21(11,15)9-14(26-19)12-6-8-24-10-12/h6,8,10-11,13-16,18-19H,3-5,7,9H2,1-2H3

InChI Key

GRJSIUBKDJRQIL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chrozophora oblongifolia	LOTUS Database	35616633
Croton levatii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Furopyran
Oxepane
Oxane
Pyran
Furan
Heteroaromatic compound
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	3.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	67.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	93.08 m³·mol⁻¹	ChemAxon
Polarizability	39.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

495412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Crovatin (NP0139057)

MOL for NP0139057 (Crovatin)

3D MOL for NP0139057 (Crovatin)

3D SDF for NP0139057 (Crovatin)

3D-SDF for NP0139057 (Crovatin)

PDB for NP0139057 (Crovatin)

3D PDB for NP0139057 (Crovatin)

SMILES for NP0139057 (Crovatin)

INCHI for NP0139057 (Crovatin)

Structure for NP0139057 (Crovatin)

3D Structure for NP0139057 (Crovatin)