NP-MRD: Showing NP-Card for carinatin A (NP0043296)

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Record Information

Version

1.0

Created at

2021-06-21 00:44:44 UTC

Updated at

2021-06-30 00:18:54 UTC

NP-MRD ID

NP0043296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carinatin A

Provided By

JEOL Database JEOL Logo

Description

Carinatin A belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. carinatin A is found in Gardenia carinata. It was first documented in 2021 (PMID: 34125202). Based on a literature review a significant number of articles have been published on Carinatin A (PMID: 34122252) (PMID: 34100190) (PMID: 34098671) (PMID: 34098168).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102443D          

 83 87  0  0  0  0            999 V2000
   -8.6376   -0.3366    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.3174    2.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5813    0.1465    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.2886    3.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.4910    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.6683    3.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.2355    4.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8623   -0.7503    3.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654   -1.8306    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3914    2.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888    1.4814    3.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712    2.0392    3.2413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1792    1.4891    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006    2.4611    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.3440    1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9663    2.6820    0.9897 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3987    2.4512    0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3861    1.8214   -0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8005    1.5896   -1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6793    0.6324   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    2.9582   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    3.8299   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    3.2145   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.0534   -2.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9014    0.6808   -3.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.1692   -3.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3525    0.0761   -2.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6353    1.0597   -3.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.5569   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5949   -0.5236    0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3644    0.3705    0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550   -0.2422   -0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5240    0.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8166    0.0639    1.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -0.9359    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    0.0979    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   -0.1862    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1984    0.5823    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6071    0.6445    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.3232    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3025    4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8232    0.8573    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6402    3.4910    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9115    3.4191    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8848    2.5686   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    0.9651    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.3848   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    0.5721   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    4.1168   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.8414   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.5873   -4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.0366   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.4289   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.8546   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.6510   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4255   -1.9004    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
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 31 30  1  1  0  0  0
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  8  7  1  0  0  0  0
 34 33  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  2  1  0  0  0  0
 26 24  1  0  0  0  0
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  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.6376   -0.3366    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.3174    2.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5813    0.1465    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.2886    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    0.4910    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0319   -0.2355    4.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.7503    3.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654   -1.8306    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3914    2.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888    1.4814    3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    2.0392    3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.4891    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2700    1.3440    1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4714    2.9582   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2796   -0.3848   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7229    4.1168   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.8414   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.5873   -4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.0366   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.4289   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.8546   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.6510   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.5614   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4213    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.1906   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4184   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1482    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.6101    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.1648    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5710    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9004    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 24 25  1  0
 29 30  1  1
 16 15  1  0
 31 30  1  1
 31 15  1  0
 15 59  1  1
 19 18  1  0
 34 35  1  1
 29 27  1  0
 27 28  1  0
 29 18  1  0
 18 64  1  6
 19 20  1  0
 31 32  1  0
 10  8  1  0
 15 13  1  0
  8  7  1  0
 34 33  1  0
  7  5  1  0
 33 32  1  0
  5  4  1  0
 34 13  1  0
  4  2  1  0
 26 24  1  0
  2  1  1  0
 26 27  1  0
  8  9  1  0
 24 19  1  0
  5  6  2  0
 29 31  1  0
  2  3  1  0
 18 17  1  0
 10 51  1  6
 13 12  1  0
 13 14  1  6
 12 11  1  0
 19 21  1  6
 11 10  1  0
 21 22  2  0
 10 34  1  0
 21 23  1  0
 26 71  1  0
 26 72  1  0
 24 69  1  6
 27 73  1  1
 17 62  1  0
 17 63  1  0
 16 60  1  0
 16 61  1  0
 33 79  1  0
 33 80  1  0
 32 77  1  0
 32 78  1  0
 12 54  1  0
 12 55  1  0
 11 52  1  0
 11 53  1  0
 25 70  1  0
 30 75  1  0
 30 76  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 28 74  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
  8 47  1  1
  7 45  1  0
  7 46  1  0
  4 43  1  0
  4 44  1  0
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 23 68  1  0
M  END


  Mrv1652306212102443D          

 83 87  0  0  0  0            999 V2000
   -8.6376   -0.3366    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.3174    2.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5813    0.1465    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.2886    3.3693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1268    0.4910    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.6683    3.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.2355    4.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8623   -0.7503    3.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654   -1.8306    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3914    2.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888    1.4814    3.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712    2.0392    3.2413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1792    1.4891    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006    2.4611    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.3440    1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9663    2.6820    0.9897 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3987    2.4512    0.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3861    1.8214   -0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8005    1.5896   -1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6793    0.6324   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    2.9582   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    3.8299   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    3.2145   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.0534   -2.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9014    0.6808   -3.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.1692   -3.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3525    0.0761   -2.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6353    1.0597   -3.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.5569   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5949   -0.5236    0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3644    0.3705    0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550   -0.2422   -0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5240    0.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8166    0.0639    1.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -0.9359    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    0.0979    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   -0.1862    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655   -1.4147    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    1.3905    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.5823    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.9118    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    0.6445    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.3232    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3025    4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.4460    5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.0726    4.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.2384    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.5451    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -2.4132    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.3979    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.8573    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    2.2805    3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.0774    4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    1.6917    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.1336    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    3.4910    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.4962    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.2142   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.8891    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    3.2891    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    3.2589    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    3.4191    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.8286    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.5686   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    0.9651    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.3848   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    0.5721   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    4.1168   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.8414   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.5873   -4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.0366   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.4289   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.8546   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.6510   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.5614   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4213    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.1906   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4184   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1482    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.6101    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.1648    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5710    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9004    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  1  0  0  0
 16 15  1  0  0  0  0
 31 30  1  1  0  0  0
 31 15  1  0  0  0  0
 15 59  1  1  0  0  0
 19 18  1  0  0  0  0
 34 35  1  1  0  0  0
 29 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 18  1  0  0  0  0
 18 64  1  6  0  0  0
 19 20  1  0  0  0  0
 31 32  1  0  0  0  0
 10  8  1  0  0  0  0
 15 13  1  0  0  0  0
  8  7  1  0  0  0  0
 34 33  1  0  0  0  0
  7  5  1  0  0  0  0
 33 32  1  0  0  0  0
  5  4  1  0  0  0  0
 34 13  1  0  0  0  0
  4  2  1  0  0  0  0
 26 24  1  0  0  0  0
  2  1  1  0  0  0  0
 26 27  1  0  0  0  0
  8  9  1  0  0  0  0
 24 19  1  0  0  0  0
  5  6  2  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 18 17  1  0  0  0  0
 10 51  1  6  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 12 11  1  0  0  0  0
 19 21  1  6  0  0  0
 11 10  1  0  0  0  0
 21 22  2  0  0  0  0
 10 34  1  0  0  0  0
 21 23  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 24 69  1  6  0  0  0
 27 73  1  1  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 25 70  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 28 74  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
  8 47  1  1  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  2 39  1  1  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 23 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h17-18,20-24,32-33H,7-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
GXGUELRDTGHOBG-SESPQYOESA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.7877088013131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.662111661333334

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.310977175918254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460360923682954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9785931003917456

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
135.01369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -8.6376   -0.3366    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.3174    2.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5813    0.1465    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.2886    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    0.4910    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.6683    3.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.2355    4.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.7503    3.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654   -1.8306    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3914    2.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888    1.4814    3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    2.0392    3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.4891    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006    2.4611    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3987    2.4512    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5949   -0.5236    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.3705    0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550   -0.2422   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5240    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    0.0639    1.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -0.9359    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    0.0979    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   -0.1862    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655   -1.4147    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    1.3905    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.5823    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.9118    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    0.6445    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.3232    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3025    4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.4460    5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.0726    4.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.2384    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.5451    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -2.4132    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.3979    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.8573    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    2.2805    3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.0774    4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    1.6917    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.1336    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    3.4910    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.4962    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.2142   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.8891    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    3.2891    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    3.2589    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    3.4191    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.8286    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.5686   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    0.9651    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.3848   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    0.5721   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    4.1168   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.8414   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.5873   -4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.0366   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.4289   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.8546   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.6510   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.5614   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4213    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.1906   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4184   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1482    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.6101    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.1648    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5710    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9004    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 24 25  1  0
 29 30  1  1
 16 15  1  0
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  2 39  1  1
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  1 37  1  0
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  9 48  1  0
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 14 56  1  0
 14 57  1  0
 14 58  1  0
 23 68  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.638  -0.337   2.224  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.255   0.317   2.244  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.581   0.147   0.880  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.403  -0.289   3.369  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.127   0.491   3.652  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.991   1.668   3.318  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.032  -0.236   4.417  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.862  -0.750   3.546  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.365  -1.831   2.584  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.096   0.391   2.819  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.589   1.481   3.804  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.271   2.039   3.241  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.179   1.489   1.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.001   2.461   0.902  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.270   1.344   1.271  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.966   2.682   0.990  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.399   2.451   0.516  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.386   1.821  -0.887  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.801   1.590  -1.509  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.679   0.632  -0.677  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.471   2.958  -1.641  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.187   3.830  -2.450  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.415   3.215  -0.714  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.631   1.053  -2.961  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.901   0.681  -3.510  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.712  -0.169  -3.053  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.353   0.076  -2.408  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.635   1.060  -3.144  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.512   0.557  -0.971  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.595  -0.524   0.079  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.364   0.371   0.068  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.055  -0.242  -0.440  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.058  -0.524   0.586  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.817   0.064   1.980  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.076  -0.936   2.775  0.00  0.00           C+0
HETATM   36  H   UNK     0      -9.262   0.098   1.436  0.00  0.00           H+0
HETATM   37  H   UNK     0      -9.153  -0.186   3.178  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.566  -1.415   2.043  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.393   1.391   2.426  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.198   0.582   0.087  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.427  -0.912   0.643  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.607   0.645   0.850  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.145  -1.323   3.121  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.971  -0.303   4.307  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.671   0.446   5.196  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.489  -1.073   4.960  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.172  -1.238   4.246  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.014  -2.545   3.102  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.541  -2.413   2.169  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.929  -1.398   1.752  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.823   0.857   2.144  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.332   2.281   3.901  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.409   1.077   4.806  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.566   1.692   3.858  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.254   3.134   3.287  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.640   3.491   1.009  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.062   2.496   1.158  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.934   2.214  -0.159  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.855   0.889   2.083  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.984   3.289   1.902  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.434   3.259   0.226  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.912   3.419   0.489  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.932   1.829   1.241  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.885   2.569  -1.522  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.781   0.965   0.361  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.280  -0.385  -0.657  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.697   0.572  -1.081  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.723   4.117  -0.941  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.225   1.841  -3.609  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.785   0.587  -4.472  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.199  -1.037  -2.590  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.582  -0.429  -4.111  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.779  -0.855  -2.459  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.353   0.651  -3.979  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.479  -1.561  -0.219  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.314  -0.421   0.886  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.256  -1.191  -0.954  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.348   0.418  -1.218  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.003  -0.148   0.172  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.194  -1.610   0.646  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.015  -1.165   2.267  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.327  -0.571   3.776  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.426  -1.900   2.904  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43   44                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5   45   46                                             
CONECT    8   10    7    9   47                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   51   11   34                                             
CONECT   11   12   10   52   53                                             
CONECT   12   13   11   54   55                                             
CONECT   13   15   34   12   14                                             
CONECT   14   13   56   57   58                                             
CONECT   15   16   31   59   13                                             
CONECT   16   17   15   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   19   29   64   17                                             
CONECT   19   18   20   24   21                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   68                                                       
CONECT   24   25   26   19   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   27   71   72                                             
CONECT   27   29   28   26   73                                             
CONECT   28   27   74                                                       
CONECT   29   30   27   18   31                                             
CONECT   30   29   31   75   76                                             
CONECT   31   30   15   32   29                                             
CONECT   32   31   33   77   78                                             
CONECT   33   34   32   79   80                                             
CONECT   34   35   33   13   10                                             
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -8.6376   -0.3366    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    0.3174    2.2439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5813    0.1465    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4031   -0.2886    3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1268    0.4910    3.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.6683    3.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0319   -0.2355    4.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.7503    3.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3654   -1.8306    2.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.3914    2.8189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5888    1.4814    3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    2.0392    3.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.4891    1.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0006    2.4611    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    1.3440    1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9663    2.6820    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    2.4512    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861    1.8214   -0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8005    1.5896   -1.5093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6793    0.6324   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    2.9582   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    3.8299   -2.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    3.2145   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    1.0534   -2.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9014    0.6808   -3.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.1692   -3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    0.0761   -2.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6353    1.0597   -3.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.5569   -0.9712 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5949   -0.5236    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    0.3705    0.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0550   -0.2422   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.5240    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    0.0639    1.9801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0760   -0.9359    2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    0.0979    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530   -0.1862    3.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655   -1.4147    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    1.3905    2.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984    0.5823    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.9118    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6071    0.6445    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   -1.3232    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9712   -0.3025    4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    0.4460    5.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -1.0726    4.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.2384    4.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143   -2.5451    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -2.4132    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.3979    1.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.8573    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318    2.2805    3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085    1.0774    4.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    1.6917    3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.1336    3.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    3.4910    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    2.4962    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.2142   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553    0.8891    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    3.2891    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    3.2589    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115    3.4191    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    1.8286    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.5686   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    0.9651    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.3848   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    0.5721   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    4.1168   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.8414   -3.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    0.5873   -4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.0366   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -0.4289   -4.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -0.8546   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    0.6510   -3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -1.5614   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -0.4213    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -1.1906   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    0.4184   -1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.1482    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -1.6101    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148   -1.1648    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5710    3.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255   -1.9004    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 24 25  1  0
 29 30  1  1
 16 15  1  0
 31 30  1  1
 31 15  1  0
 15 59  1  1
 19 18  1  0
 34 35  1  1
 29 27  1  0
 27 28  1  0
 29 18  1  0
 18 64  1  6
 19 20  1  0
 31 32  1  0
 10  8  1  0
 15 13  1  0
  8  7  1  0
 34 33  1  0
  7  5  1  0
 33 32  1  0
  5  4  1  0
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  4  2  1  0
 26 24  1  0
  2  1  1  0
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  8  9  1  0
 24 19  1  0
  5  6  2  0
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  2  3  1  0
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  8 47  1  1
  7 45  1  0
  7 46  1  0
  4 43  1  0
  4 44  1  0
  2 39  1  1
  1 36  1  0
  1 37  1  0
  1 38  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 23 68  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

Traditional Name

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]23C([H])([H])[C@]22C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]13[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-17(2)13-19(31)14-18(3)20-9-10-27(5)21-7-8-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)12-11-26(20,27)4/h17-18,20-24,32-33H,7-16H2,1-6H3,(H,34,35)/t18-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

InChI Key

GXGUELRDTGHOBG-SESPQYOESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gardenia carinata	JEOL database	Kongkum, N., et al, J. Nat. Prod. 76, 530 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
23-oxosteroid
4-carboxy steroid
Steroid acid
11-hydroxysteroid
11-beta-hydroxysteroid
Hydroxysteroid
1-hydroxysteroid
Oxosteroid
3-hydroxysteroid
3-beta-hydroxysteroid
15-hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.86	ALOGPS
logP	4.66	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	135.01 m³·mol⁻¹	ChemAxon
Polarizability	56.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

29355656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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Showing NP-Card for carinatin A (NP0043296)

MOL for NP0043296 (carinatin A)

3D MOL for NP0043296 (carinatin A)

3D SDF for NP0043296 (carinatin A)

3D-SDF for NP0043296 (carinatin A)

PDB for NP0043296 (carinatin A)

3D PDB for NP0043296 (carinatin A)

SMILES for NP0043296 (carinatin A)

INCHI for NP0043296 (carinatin A)

Structure for NP0043296 (carinatin A)

3D Structure for NP0043296 (carinatin A)