NP-MRD: Showing NP-Card for 4-Hydroxysaprothoquinone (NP0001516)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-08-21 03:04:33 UTC

Updated at

2021-08-10 02:54:54 UTC

NP-MRD ID

NP0001516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Hydroxysaprothoquinone

Description

8-(4-Hydroxy-4-methylpentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 4-Hydroxysaprothoquinone is found in Salvia prionitis. Based on a literature review very few articles have been published on 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306192118563D          

 49 50  0  0  0  0            999 V2000
    4.3366    1.2547   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.0711    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.9127    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    0.7597    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.7635    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.9172    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.0850    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.2773   -1.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0577   -0.0613   -1.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2531    0.0918   -3.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827    0.1881   -2.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8979    0.4888   -4.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.0996   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.2786   -2.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    0.8724    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    0.6379    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.0897    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.5152    2.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.7421    4.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.6427    5.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2081    0.7997    6.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.6812    5.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.5906    3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    2.2772   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    1.0826   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    0.5427   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.9105    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.6411    3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    1.8754   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    1.9092   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -0.7593   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.5379   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.7680   -3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.9795   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -0.3052   -5.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    1.4355   -4.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.6037   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.3093   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -1.9634   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -1.0094   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.9938   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.4622    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    1.7316    6.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -0.0349    6.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.8314    7.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.7388    6.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.7874    4.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.5390    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3476    4.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0
 20 21  1  0  0  0  0
  5 23  1  0  0  0  0
 20 22  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
 23 19  2  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
 19 17  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 17 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15  6  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 11 13  1  0  0  0  0
  6  5  2  0  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 23 49  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

NP0001516
     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.9049    1.6561    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.3722    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1551    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.9650    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.9891    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    0.1673    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.4004    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4263    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.3709   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -0.2640   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.6734   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.7026    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1239   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.4971    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.8433   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.5745   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -0.9567   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.8227   -2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.0950   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.2210   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.5926   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.7817   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.7981    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.9670    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.6782    3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.7214    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    2.9277    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    2.5768    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.6459    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.3850   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.6213   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    1.4077   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    0.4313   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.1181   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.2786    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.3203    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -2.4638    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -0.8550   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -2.2501   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977   -0.7229   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367    1.1963   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.0435   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -1.5563   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.0250   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -2.2645   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.6384   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5428    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    1.8254   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.4508    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  7  2  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv1652306192118563D          

 49 50  0  0  0  0            999 V2000
    4.3366    1.2547   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.0711    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.9127    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    0.7597    2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.7635    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.9172    1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.0850    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    1.2773   -1.1126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0577   -0.0613   -1.7983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2531    0.0918   -3.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827    0.1881   -2.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8979    0.4888   -4.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018   -1.0996   -2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.2786   -2.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    0.8724    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    0.6379    0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    1.0897    2.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699    1.5152    2.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    0.7421    4.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.6427    5.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2081    0.7997    6.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.6812    5.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492    0.5906    3.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    2.2772   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    1.0826   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    0.5427   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.9105    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.6411    3.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    1.8754   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    1.9092   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651   -0.7593   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.5379   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -0.7680   -3.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261    0.9795   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828   -0.3052   -5.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    1.4355   -4.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    0.6037   -4.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.3093   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -1.9634   -3.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -1.0094   -2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.9938   -1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.4622    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    1.7316    6.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839   -0.0349    6.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    0.8314    7.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -0.7388    6.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -0.7874    4.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.5390    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.3476    4.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  2  0  0  0  0
 20 21  1  0  0  0  0
  5 23  1  0  0  0  0
 20 22  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  2  0  0  0  0
 23 19  2  0  0  0  0
  2  3  1  0  0  0  0
 15 16  2  0  0  0  0
 19 17  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 17 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15  6  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
 11 13  1  0  0  0  0
  6  5  2  0  0  0  0
 11 14  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 23 49  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C(C([H])=C([H])C2=C1C(=O)C(=O)C(=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3

> <INCHI_KEY>
QJYXXTULLNTAEX-UHFFFAOYSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83880274560631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(4-hydroxy-4-methylpentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.954459261333332

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.396014018611421

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6255834682593644

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.54279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(4-hydroxy-4-methylpentyl)-3-isopropyl-7-methylnaphthalene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001516
     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -1.9049    1.6561    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.3722    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1551    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.9650    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.9891    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    0.1673    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.4004    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4263    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.3709   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -0.2640   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.6734   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.7026    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1239   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.4971    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.8433   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.5745   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -0.9567   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.8227   -2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.0950   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.2210   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.5926   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.7817   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.7981    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.9670    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.6782    3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.7214    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    2.9277    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    2.5768    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.6459    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.3850   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.6213   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    1.4077   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    0.4313   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.1181   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.2786    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.3203    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -2.4638    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -0.8550   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -2.2501   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977   -0.7229   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367    1.1963   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.0435   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -1.5563   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.0250   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -2.2645   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.6384   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5428    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    1.8254   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.4508    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  7  2  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.337   1.255  -0.871  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.446   1.071   0.332  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.059   0.913   1.583  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.298   0.760   2.740  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.902   0.764   2.675  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.269   0.917   1.430  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.031   1.085   0.241  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.365   1.277  -1.113  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.058  -0.061  -1.798  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.253   0.092  -3.097  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.283   0.188  -2.951  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.898   0.489  -4.324  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.902  -1.100  -2.398  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.633   1.279  -2.105  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.218   0.872   1.445  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.896   0.638   0.453  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.923   1.090   2.773  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.070   1.515   2.796  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.181   0.742   4.018  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.008   0.643   5.289  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.208   0.800   6.588  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.778  -0.681   5.319  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.149   0.591   3.923  0.00  0.00           C+0
HETATM   24  H   UNK     0       4.250   2.277  -1.252  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.389   1.083  -0.622  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.078   0.543  -1.660  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.145   0.911   1.667  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.815   0.641   3.690  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.008   1.875  -1.769  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.482   1.909  -0.995  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.565  -0.759  -1.115  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.013  -0.538  -2.054  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.483  -0.768  -3.740  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.626   0.980  -3.625  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.683  -0.305  -5.046  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.517   1.436  -4.724  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.986   0.604  -4.248  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.566  -1.309  -1.378  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.660  -1.963  -3.026  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.993  -1.009  -2.341  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.514   0.994  -1.171  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.739   1.462   5.286  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.368   1.732   6.587  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.484  -0.035   6.745  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.884   0.831   7.450  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.414  -0.739   6.209  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.428  -0.787   4.444  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.096  -1.539   5.337  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.736   0.348   4.805  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    7    3    1                                                  
CONECT    3    2    4   27                                                  
CONECT    4    5    3   28                                                  
CONECT    5   23    4    6                                                  
CONECT    6   15    7    5                                                  
CONECT    7    2    8    6                                                  
CONECT    8    7    9   29   30                                             
CONECT    9    8   10   31   32                                             
CONECT   10    9   11   33   34                                             
CONECT   11   10   12   13   14                                             
CONECT   12   11   35   36   37                                             
CONECT   13   11   38   39   40                                             
CONECT   14   11   41                                                       
CONECT   15   16   17    6                                                  
CONECT   16   15                                                            
CONECT   17   18   19   15                                                  
CONECT   18   17                                                            
CONECT   19   23   17   20                                                  
CONECT   20   21   22   19   42                                             
CONECT   21   20   43   44   45                                             
CONECT   22   20   46   47   48                                             
CONECT   23    5   19   49                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

COMPND    NP0001516
HETATM    1  C1  UNL     1      -1.905   1.656   2.238  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.560   1.372   1.694  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.495   2.155   2.148  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.770   1.965   1.684  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.038   0.989   0.751  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.001   0.167   0.257  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.266   0.400   0.760  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.426  -0.426   0.316  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.212   0.371  -0.681  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.400  -0.264  -1.303  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.503  -0.673  -0.422  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.217  -1.703   0.601  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.735  -1.124  -1.209  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.921   0.497   0.271  1.00  0.00           O  
HETATM   15  C14 UNL     1       1.321  -0.843  -0.738  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.432  -1.575  -1.192  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.709  -0.957  -1.175  1.00  0.00           C  
HETATM   18  O3  UNL     1       3.013  -1.823  -2.034  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.756  -0.095  -0.645  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.156  -0.221  -1.095  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.722  -1.593  -0.850  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.026   0.782  -0.393  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.390   0.798   0.252  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.696   0.967   2.014  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.842   1.678   3.374  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.148   2.721   1.991  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.274   2.928   2.889  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.610   2.577   2.037  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.059  -0.646   1.243  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.213  -1.385  -0.133  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.510   0.621  -1.557  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.435   1.408  -0.302  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.867   0.431  -2.085  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.053  -1.118  -1.978  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.209  -1.279   1.606  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.341  -2.320   0.319  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.090  -2.464   0.667  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.636  -0.855  -0.630  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.730  -2.250  -1.254  1.00  0.00           H  
HETATM   40  H17 UNL     1      -5.698  -0.723  -2.225  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.037   1.196  -0.436  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.168   0.043  -2.179  1.00  0.00           H  
HETATM   43  H20 UNL     1       6.641  -1.556  -0.206  1.00  0.00           H  
HETATM   44  H21 UNL     1       6.070  -2.025  -1.823  1.00  0.00           H  
HETATM   45  H22 UNL     1       5.008  -2.265  -0.324  1.00  0.00           H  
HETATM   46  H23 UNL     1       7.077   0.638  -0.764  1.00  0.00           H  
HETATM   47  H24 UNL     1       6.088   0.543   0.702  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.769   1.825  -0.587  1.00  0.00           H  
HETATM   49  H26 UNL     1       4.177   1.451   0.654  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3    7
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   23
CONECT    6    7    7   15
CONECT    7    8
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   13   14
CONECT   12   35   36   37
CONECT   13   38   39   40
CONECT   14   41
CONECT   15   16   16   17
CONECT   17   18   18   19
CONECT   19   20   23   23
CONECT   20   21   22   42
CONECT   21   43   44   45
CONECT   22   46   47   48
CONECT   23   49
END

NP0001516
     RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
   -1.9049    1.6561    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.3722    1.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1551    2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.9650    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    0.9891    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    0.1673    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    0.4004    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259   -0.4263    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    0.3709   -0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999   -0.2640   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5031   -0.6734   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.7026    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7354   -1.1239   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    0.4971    0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210   -0.8433   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.5745   -1.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -0.9567   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.8227   -2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555   -0.0950   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1565   -0.2210   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.5926   -0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    0.7817   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.7981    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960    0.9670    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    1.6782    3.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.7214    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740    2.9277    2.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    2.5768    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589   -0.6459    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.3850   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.6213   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    1.4077   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    0.4313   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.1181   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094   -1.2786    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.3203    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -2.4638    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6359   -0.8550   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7304   -2.2501   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6977   -0.7229   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0367    1.1963   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1676    0.0435   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410   -1.5563   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -2.0250   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084   -2.2645   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.6384   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882    0.5428    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693    1.8254   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771    1.4508    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  7  2  1  0
 23  5  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
4-Hydroxysaprothoquinone	ChEMBL

Chemical Formula

C₂₀H₂₆O₃

Average Mass

314.4250 Da

Monoisotopic Mass

314.18819 Da

IUPAC Name

8-(4-hydroxy-4-methylpentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione

Traditional Name

8-(4-hydroxy-4-methylpentyl)-3-isopropyl-7-methylnaphthalene-1,2-dione

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1=C(C([H])=C([H])C2=C1C(=O)C(=O)C(=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3

InChI Key

QJYXXTULLNTAEX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, CDCL3, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, CDCL3, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Salvia prionitis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
Tertiary alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.75	ALOGPS
logP	4.95	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.54 m³·mol⁻¹	ChemAxon
Polarizability	36.84 Å³	ChemAxon
Number of Rings	2	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

4483301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5325817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4-Hydroxysaprothoquinone (NP0001516)

MOL for NP0001516 (4-Hydroxysaprothoquinone)

3D MOL for NP0001516 (4-Hydroxysaprothoquinone)

3D SDF for NP0001516 (4-Hydroxysaprothoquinone)

3D-SDF for NP0001516 (4-Hydroxysaprothoquinone)

PDB for NP0001516 (4-Hydroxysaprothoquinone)

3D PDB for NP0001516 (4-Hydroxysaprothoquinone)

SMILES for NP0001516 (4-Hydroxysaprothoquinone)

INCHI for NP0001516 (4-Hydroxysaprothoquinone)

Structure for NP0001516 (4-Hydroxysaprothoquinone)

3D Structure for NP0001516 (4-Hydroxysaprothoquinone)