NP-MRD: Showing NP-Card for Vernoeggersic acid (NP0064902)

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Record Information

Version

2.0

Created at

2022-04-28 09:11:30 UTC

Updated at

2022-04-28 09:11:30 UTC

NP-MRD ID

NP0064902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vernoeggersic acid

Description

(1R,3aS,6S,7R,7aR)-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-(propan-2-yl)-octahydro-1H-indene-1-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Vernoeggersic acid is found in Verbesina eggersii. Based on a literature review very few articles have been published on (1R,3aS,6S,7R,7aR)-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-(propan-2-yl)-octahydro-1H-indene-1-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211112D          

 28 30  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 18 21  1  6  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.3254    3.8725   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    2.6737   -1.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0746    3.1133   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    1.4874   -0.3618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2898    1.7022    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    0.5733    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -0.7044    1.4349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3270   -0.8559    2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.9303    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.9840    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.2876   -0.2384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3063   -2.6686   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.8170   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -3.6406   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -2.3104   -2.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.8788   -0.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2933    0.1835   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0605    0.1483   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -0.0008   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4036   -0.1212   -2.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -0.0177   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.1142   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    0.1051   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.2539    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    0.2542    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.1026    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -0.0477   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735   -0.0420   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    4.3472   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3318    3.4692   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    4.5844   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.3987   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    2.7013    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    4.2132   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    2.8605   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.3708   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.9303    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    2.6187    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201    0.6022    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.7526    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -0.8614    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.0615    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870   -1.7352    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513   -2.1772    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600   -1.7408    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -3.3495    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -3.7876    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -2.0851    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -2.7077   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -3.7255    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.8964   -3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -0.7661   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004    0.0391   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -0.1426   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    0.2365    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.3752    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    0.3690    2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.0951    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -0.1677   -1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428   -0.1600   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 11 13  1  0
 13 15  1  0
 13 14  2  0
 17  4  1  0
 28 23  1  0
 16  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  6
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  6
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 16 52  1  6
 17 53  1  6
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 15 51  1  0
M  END


  Mrv1652304282211112D          

 28 30  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    2.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 18 21  1  6  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  4 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0064902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CC[C@@]2(C)CC[C@](C)([C@@H]2[C@@H]1OC(=O)\C=C\C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)14-15-24(4,22(26)27)21(23)20(18)28-19(25)11-10-17-8-6-5-7-9-17/h5-11,16,18,20-21H,12-15H2,1-4H3,(H,26,27)/b11-10+/t18-,20+,21+,23-,24+/m0/s1

> <INCHI_KEY>
RKESRPSZPDKQRW-ZVEHBQRASA-N

> <FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.516

> <EXACT_MASS>
384.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.141884253405706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,6S,7R,7aR)-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-(propan-2-yl)-octahydro-1H-indene-1-carboxylic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.122785389000001

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449417128872934

> <JCHEM_PKA_STRONGEST_BASIC>
-6.81775688754986

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.49939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,6S,7R,7aR)-6-isopropyl-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydro-2H-indene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  12.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.430   5.598   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.992   5.131   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.478   4.671   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.328   6.634   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.496   5.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20   25                                             
CONECT    5    4    6   18                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    5   19   21   22                                             
CONECT   19   18   20                                                       
CONECT   20   19    4                                                       
CONECT   21   18                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    4                                                            
CONECT   26    1   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
(1R,3AS,6S,7R,7ar)-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-(propan-2-yl)-octahydro-1H-indene-1-carboxylate	Generator

Chemical Formula

C₂₄H₃₂O₄

Average Mass

384.5160 Da

Monoisotopic Mass

384.23006 Da

IUPAC Name

(1R,3aS,6S,7R,7aR)-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-6-(propan-2-yl)-octahydro-1H-indene-1-carboxylic acid

Traditional Name

(1R,3aS,6S,7R,7aR)-6-isopropyl-1,3a-dimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-hexahydro-2H-indene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CC[C@@]2(C)CC[C@](C)([C@@H]2[C@@H]1OC(=O)\C=C\C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)14-15-24(4,22(26)27)21(23)20(18)28-19(25)11-10-17-8-6-5-7-9-17/h5-11,16,18,20-21H,12-15H2,1-4H3,(H,26,27)/b11-10+/t18-,20+,21+,23-,24+/m0/s1

InChI Key

RKESRPSZPDKQRW-ZVEHBQRASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Verbesina eggersii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.04	ALOGPS
logP	6.12	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.5 m³·mol⁻¹	ChemAxon
Polarizability	43.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162911653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Vernoeggersic acid (NP0064902)

MOL for NP0064902 (Vernoeggersic acid)

3D MOL for NP0064902 (Vernoeggersic acid)

3D SDF for NP0064902 (Vernoeggersic acid)

3D-SDF for NP0064902 (Vernoeggersic acid)

PDB for NP0064902 (Vernoeggersic acid)

3D PDB for NP0064902 (Vernoeggersic acid)

SMILES for NP0064902 (Vernoeggersic acid)

INCHI for NP0064902 (Vernoeggersic acid)

Structure for NP0064902 (Vernoeggersic acid)

3D Structure for NP0064902 (Vernoeggersic acid)