NP-MRD: Showing NP-Card for (+)-nor-Spiculoic acid A (NP0078640)

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Record Information

Version

2.0

Created at

2022-04-28 23:40:33 UTC

Updated at

2022-04-28 23:40:33 UTC

NP-MRD ID

NP0078640

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-nor-Spiculoic acid A

Description

(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-(2-phenylethenyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. (+)-nor-Spiculoic acid A is found in Plakortis zyggompha. Based on a literature review very few articles have been published on (1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-(2-phenylethenyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201402D          

 29 31  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  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
    2.2505    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    3.1052    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
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
   -1.6004    0.5493   -3.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    1.6540   -2.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    1.0913   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177    1.3100   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724    0.8263    0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8495    0.2136    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.1372   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8051   -0.7311   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -1.0734   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -1.6355   -1.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -1.8810   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -1.5533    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -0.9815    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    2.0214    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    2.9807    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.2302    1.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0561   -1.5043    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -2.7470    0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.2064    2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.3808    3.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -0.8190    3.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.2100    0.8647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1185    0.3725   -0.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4491    1.0857   -0.5418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3046    0.9652   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    0.2316    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.1682    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -0.6333    1.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4628   -0.7819    2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790    0.8587   -4.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.3117   -4.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.4024   -3.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    2.4624   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.1351   -3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    1.8851   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    0.0703    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    0.0270   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.8716   -2.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -1.8759   -2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615   -2.3237   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -1.7503    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591   -0.7511    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.6491    2.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    2.5720    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    2.4816    1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    3.3428   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    3.8736    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -1.6562    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.3142   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -3.6329    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111   -2.7676    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -3.0674   -0.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.6820    2.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    1.2207    1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.6232   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    2.1006   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215    1.8607   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    0.0210   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3726    0.8675   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.5756    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -1.4975    3.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6275    0.2003    3.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -1.2941    2.5139 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
  4  5  1  0
  5 14  1  1
 14 15  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 16  1  0
 16 17  1  6
 17 18  1  0
 16 22  1  0
 22 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  2  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 16 19  1  0
 19 21  1  0
 19 20  2  0
 23  3  1  0
 13  8  1  0
 23 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 22 54  1  1
 28 60  1  6
 29 61  1  0
 29 62  1  0
 29 63  1  0
 24 56  1  1
 25 57  1  0
 25 58  1  0
 25 59  1  0
 23 55  1  6
 21 53  1  0
M  END


  Mrv1652304292201402D          

 29 31  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  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
    2.2505    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    3.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    3.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    3.1052    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
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  1  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  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  1  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  1 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C[C@](CC)(\C=C\C2=CC=CC=C2)[C@](CC)([C@@H]2[C@@H](C)C(=O)[C@H](C)[C@@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25+,26-/m1/s1

> <INCHI_KEY>
UQEJAGGYKHOOEK-APNJFKHDSA-N

> <FORMULA>
C26H34O3

> <MOLECULAR_WEIGHT>
394.555

> <EXACT_MASS>
394.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.564421519524885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.4537380639999995

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.75276578155031

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717284598232045

> <JCHEM_PKA_STRONGEST_BASIC>
-7.482508244928429

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
118.67220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-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  C   UNK     0       4.201   5.743   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.017   7.049   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.662   5.796   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.647   5.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.186   5.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.797   3.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.613   2.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.152   2.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.875   3.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.414   3.828   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.230   2.522   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.507   1.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.968   1.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.074   4.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.613   4.865   0.000  0.00  0.00           C+0
CONECT    1    2    6   20   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7   10                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4   16                                                  
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18    3   19                                                       
CONECT   19   18                                                            
CONECT   20    1   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    1   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,3AS,4S,5S,7as)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-(2-phenylethenyl)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate	Generator

Chemical Formula

C₂₆H₃₄O₃

Average Mass

394.5550 Da

Monoisotopic Mass

394.25079 Da

IUPAC Name

(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid

Traditional Name

(1R,3R,3aS,4S,5S,7aS)-4,5,7-triethyl-1,3-dimethyl-2-oxo-5-[(E)-2-phenylethenyl]-1,3,3a,7a-tetrahydroindene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCC1=C[C@](CC)(\C=C\C2=CC=CC=C2)[C@](CC)([C@@H]2[C@@H](C)C(=O)[C@H](C)[C@@H]12)C(O)=O

InChI Identifier

InChI=1S/C26H34O3/c1-6-20-16-25(7-2,15-14-19-12-10-9-11-13-19)26(8-3,24(28)29)22-18(5)23(27)17(4)21(20)22/h9-18,21-22H,6-8H2,1-5H3,(H,28,29)/b15-14+/t17-,18-,21+,22-,25+,26-/m1/s1

InChI Key

UQEJAGGYKHOOEK-APNJFKHDSA-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
Plakortis zyggompha	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	5.59	ALOGPS
logP	6.45	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.67 m³·mol⁻¹	ChemAxon
Polarizability	45.56 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

162887310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-nor-Spiculoic acid A (NP0078640)

MOL for NP0078640 ((+)-nor-Spiculoic acid A)

3D MOL for NP0078640 ((+)-nor-Spiculoic acid A)

3D SDF for NP0078640 ((+)-nor-Spiculoic acid A)

3D-SDF for NP0078640 ((+)-nor-Spiculoic acid A)

PDB for NP0078640 ((+)-nor-Spiculoic acid A)

3D PDB for NP0078640 ((+)-nor-Spiculoic acid A)

SMILES for NP0078640 ((+)-nor-Spiculoic acid A)

INCHI for NP0078640 ((+)-nor-Spiculoic acid A)

Structure for NP0078640 ((+)-nor-Spiculoic acid A)

3D Structure for NP0078640 ((+)-nor-Spiculoic acid A)