NP-MRD: Showing NP-Card for Kermadecin G (NP0073591)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 18:48:41 UTC

Updated at

2022-04-28 18:48:41 UTC

NP-MRD ID

NP0073591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kermadecin G

Description

Kermadecin G belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Kermadecin G is found in Kermadecia elliptica. Based on a literature review very few articles have been published on Kermadecin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220482D          

 37 40  0  0  1  0            999 V2000
    2.0108    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    5.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    2.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3412    2.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4154    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    4.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    4.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  9 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
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  1  0  0  0
 29 36  1  6  0  0  0
  4 37  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
    7.5186    2.1318    0.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    1.2302    0.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7850    1.4480   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548    1.5653    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    0.6883    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    1.1448    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.2834    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -1.1172    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.4862    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -2.8187   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4112   -0.6341    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.1509    0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8288   -2.3251    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   -0.1995    0.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0569   -0.5750    0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -1.8993   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -2.4634    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -2.4919    2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -3.1308    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -3.3086   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -2.7544   -1.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.0832   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -1.6512   -2.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -4.0185   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -3.8052    0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -2.3693    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -1.7461    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -0.2793   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556    0.5836    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1334    1.9993   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    2.6116    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    2.8158   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    3.7927   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    3.4975   -0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.0764    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    1.9428   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.8451    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    1.8925    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    2.2124    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0987    3.1768    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    2.5402   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460    1.1589   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6767    0.9404   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    2.2093    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -3.5084   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.4628   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -2.0465    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -0.2338    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9844   -1.2038   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -2.9176    3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -3.5181    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.7725   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.8536   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577   -3.6999   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174   -5.1478   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377   -4.2770    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -4.3226    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -1.7808    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -2.3017    1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5342   -1.8394    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -2.2510   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    0.0150    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    0.0166   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3402    0.5424    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3072    0.2264    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116    2.6026    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990    2.0719   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    3.6141    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    2.0034    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.8785   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039    3.2604   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    3.6934    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    4.8326   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    2.7223   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693    4.3956   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    2.7287    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.9184    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    1.5282   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    2.3059   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441    0.0616    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    1.2401    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  8 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  2  1  0
 22 16  1  0
 11  5  1  0
 37  7  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  6 44  1  0
 10 45  1  0
 12 46  1  6
 13 47  1  0
 14 48  1  1
 15 49  1  0
 18 50  1  0
 19 51  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 37 81  1  0
 21 52  1  0
 23 53  1  0
M  END


  Mrv1652304282220482D          

 37 40  0  0  1  0            999 V2000
    2.0108    0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    1.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    4.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    5.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    5.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973    4.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    4.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    3.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    1.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    2.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3412    2.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4154    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    4.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    3.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138    4.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0156    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  9 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
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  1  0  0  0
 29 36  1  6  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC3=C(C(O)=C2[C@H](O)[C@H]1O)C1=C(O)C=C(CCCCCCCCCCCCCC3)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O6/c1-31(2)30(36)29(35)27-24(37-31)19-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(32)26(23(33)18-20)25(21)28(27)34/h17-19,29-30,32-36H,3-16H2,1-2H3/t29-,30+/m0/s1

> <INCHI_KEY>
JGQYDQYOSZZXBA-XZWHSSHBSA-N

> <FORMULA>
C31H44O6

> <MOLECULAR_WEIGHT>
512.687

> <EXACT_MASS>
512.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.071160251472755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,6R)-7,7-dimethyl-8-oxatetracyclo[24.2.2.0^{2,11}.0^{4,9}]triaconta-1(28),2(11),3,9,26,29-hexaene-3,5,6,28,29-pentol

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
7.637753913666668

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.63061176744754

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.826152335354484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7079779949586316

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
146.62890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R)-7,7-dimethyl-8-oxatetracyclo[24.2.2.0^{2,11}.0^{4,9}]triaconta-1(28),2(11),3,9,26,29-hexaene-3,5,6,28,29-pentol

> <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       3.754   1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.321   1.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.771   3.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.804   4.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.250   4.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.718   2.962   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.205   2.671   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.810   6.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.671   7.553   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.139   9.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.190  10.373   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.626  11.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.231  11.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.776  11.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.137  10.349   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.195   9.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.849   7.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.037   6.266   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.741   4.744   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.989   3.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.855   2.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.428   1.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.840   1.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.273   8.200   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.014   7.313   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.153   5.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.551   5.132   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.689   3.598   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.106   4.892   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.503   5.539   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.642   7.073   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.383   7.960   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.180   6.988   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.572   8.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.762   4.652   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.967   3.358   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.367   6.130   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   27                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    2                                                       
CONECT   24    9   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26    8   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31   25                                                       
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29                                                            
CONECT   37    4                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₆

Average Mass

512.6870 Da

Monoisotopic Mass

512.31379 Da

IUPAC Name

(5S,6R)-7,7-dimethyl-8-oxatetracyclo[24.2.2.0^{2,11}.0^{4,9}]triaconta-1(28),2(11),3,9,26,29-hexaene-3,5,6,28,29-pentol

Traditional Name

(5S,6R)-7,7-dimethyl-8-oxatetracyclo[24.2.2.0^{2,11}.0^{4,9}]triaconta-1(28),2(11),3,9,26,29-hexaene-3,5,6,28,29-pentol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC3=C(C(O)=C2[C@H](O)[C@H]1O)C1=C(O)C=C(CCCCCCCCCCCCCC3)C=C1O

InChI Identifier

InChI=1S/C31H44O6/c1-31(2)30(36)29(35)27-24(37-31)19-21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(32)26(23(33)18-20)25(21)28(27)34/h17-19,29-30,32-36H,3-16H2,1-2H3/t29-,30+/m0/s1

InChI Key

JGQYDQYOSZZXBA-XZWHSSHBSA-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
Kermadecia elliptica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
1,2-diol
Secondary alcohol
Ether
Oxacycle
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.32	ALOGPS
logP	7.64	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	146.63 m³·mol⁻¹	ChemAxon
Polarizability	59.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00033997

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

101840159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kermadecin G (NP0073591)

MOL for NP0073591 (Kermadecin G)

3D MOL for NP0073591 (Kermadecin G)

3D SDF for NP0073591 (Kermadecin G)

3D-SDF for NP0073591 (Kermadecin G)

PDB for NP0073591 (Kermadecin G)

3D PDB for NP0073591 (Kermadecin G)

SMILES for NP0073591 (Kermadecin G)

INCHI for NP0073591 (Kermadecin G)

Structure for NP0073591 (Kermadecin G)

3D Structure for NP0073591 (Kermadecin G)