Np mrd loader

Showing NP-Card for Euphylonane A (NP0332081)

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Record Information
Version2.0
Created at2023-11-02 00:01:41 UTC
Updated at2024-09-03 04:17:53 UTC
NP-MRD IDNP0332081
Natural Product DOIhttps://doi.org/10.57994/1209
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane A
DescriptionEuphylonane A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Euphylonane A.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332081 (Euphylonane A)


  Mrv2104 11022300012D          

 42 46  0  0  1  0            999 V2000
    4.4526    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2475   -0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -1.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3886   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -3.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2380   -0.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.1235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5398   -0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1577    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    1.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5545    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.8730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8210    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    3.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.9627    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  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 19 10  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
  6 23  1  1  0  0  0
 24  6  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30  2  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 32 39  2  0  0  0  0
 26 40  2  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
Download

3D MOL for NP0332081 (Euphylonane A)

Download
3D SDF for NP0332081 (Euphylonane A)

  Mrv2104 11022300012D          

 42 46  0  0  1  0            999 V2000
    4.4526    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9776    0.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2475   -0.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   -0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -1.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3886   -1.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395   -2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -3.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -0.3986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2380   -0.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.1235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5398   -0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923    0.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1577    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818    1.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5545    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938    0.8730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8210    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    3.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739    4.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    3.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    0.9627    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  6  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 19 10  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
  6 23  1  1  0  0  0
 24  6  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30  2  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 32 39  2  0  0  0  0
 26 40  2  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C(C)C(C)C)[C@]4(O)[C@@H](O)C(=C)C=C([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)[C@@]34O

> <INCHI_IDENTIFIER>
InChI=1S/C33H42O7/c1-17(2)21(6)28(35)39-27-19(4)15-24-25-30(7,8)31(25,40-29(36)22-12-10-9-11-13-22)16-20(5)23-14-18(3)26(34)33(27,38)32(23,24)37/h9-15,17,20-21,24-27,34,37-38H,3,16H2,1-2,4-8H3/t20-,21?,24+,25-,26+,27-,31+,32-,33-/m1/s1

> <INCHI_KEY>
SEPOWJRSDHQNKU-GKUPDSKBSA-N

> <FORMULA>
C33H42O7

> <MOLECULAR_WEIGHT>
550.692

> <EXACT_MASS>
550.293053692

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.21743172242655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate

> <JCHEM_LOGP>
4.5288320633333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.349659289988319

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609536112768495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5777802182381566

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
151.45679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332081 (Euphylonane A)
Download
PDB for NP0332081 (Euphylonane A)
HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  C   UNK     0       8.312   1.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.047   0.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.693  -0.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.558   0.143   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       6.062  -1.312   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       4.145  -0.468   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.519  -1.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.348  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.629  -4.286   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.896  -2.258   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.725  -3.259   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.007  -4.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.459  -5.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.994  -5.165   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.740  -6.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.192  -7.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.569  -7.801   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.164  -5.774   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.615  -0.744   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.444  -1.745   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.163  -0.231   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.008  -1.231   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       2.948  -1.436   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       2.786   0.256   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.028   1.167   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.504   1.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.513   2.934   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.902   4.348   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.051   2.872   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.962   1.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.132   2.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.851   4.144   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.022   5.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.741   6.659   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.911   7.660   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.363   7.146   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.644   5.632   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.474   4.631   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.399   4.658   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.052   2.284   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.118   1.284   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.570   1.797   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   30                                             
CONECT    5    4                                                            
CONECT    6    4    7   23   24                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19   10   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   41                                                  
CONECT   22   21                                                            
CONECT   23    6                                                            
CONECT   24    6   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   40                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    4    2   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   32                                                            
CONECT   40   26   41                                                       
CONECT   41   40   21   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0332081 (Euphylonane A)
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SMILES for NP0332081 (Euphylonane A)
[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C(C)C(C)C)[C@]4(O)[C@@H](O)C(=C)C=C([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)[C@@]34O
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INCHI for NP0332081 (Euphylonane A)
InChI=1S/C33H42O7/c1-17(2)21(6)28(35)39-27-19(4)15-24-25-30(7,8)31(25,40-29(36)22-12-10-9-11-13-22)16-20(5)23-14-18(3)26(34)33(27,38)32(23,24)37/h9-15,17,20-21,24-27,34,37-38H,3,16H2,1-2,4-8H3/t20-,21?,24+,25-,26+,27-,31+,32-,33-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H42O7
Average Mass550.6920 Da
Monoisotopic Mass550.29305 Da
IUPAC Name(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate
Traditional Name(4S,5R,6R,9S,10R,12S,14R,15S)-6-[(2,3-dimethylbutanoyl)oxy]-4,5,15-trihydroxy-7,11,11,14-tetramethyl-3-methylidenetetracyclo[7.5.1.0^{5,15}.0^{10,12}]pentadeca-1,7-dien-12-yl benzoate
CAS Registry NumberNot Available
SMILES
[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C(C)C(C)C)[C@]4(O)[C@@H](O)C(=C)C=C([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)[C@@]34O
InChI Identifier
InChI=1S/C33H42O7/c1-17(2)21(6)28(35)39-27-19(4)15-24-25-30(7,8)31(25,40-29(36)22-12-10-9-11-13-22)16-20(5)23-14-18(3)26(34)33(27,38)32(23,24)37/h9-15,17,20-21,24-27,34,37-38H,3,16H2,1-2,4-8H3/t20-,21?,24+,25-,26+,27-,31+,32-,33-/m1/s1
InChI KeySEPOWJRSDHQNKU-GKUPDSKBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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 diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Fatty alcohol ester
    • 

  • Benzoate ester
    • 

  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.53ChemAxon
pKa (Strongest Acidic)11.61ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity151.46 m³·mol⁻¹ChemAxon
Polarizability61.22 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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