NP-MRD: Showing NP-Card for topsentinol L (NP0035526)

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Record Information

Version

2.0

Created at

2021-06-20 18:56:52 UTC

Updated at

2021-06-30 00:06:33 UTC

NP-MRD ID

NP0035526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

topsentinol L

Provided By

JEOL Database JEOL Logo

Description

Topsentinol L belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. topsentinol L is found in Topsentia sp. topsentinol L was first documented in 2021 (PMID: 33477536). Based on a literature review very few articles have been published on Topsentinol L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120563D          

 85 88  0  0  0  0            999 V2000
    3.2938    3.1383    6.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.5123    5.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0741    5.0328    5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.7066    4.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    2.7563    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.6760    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7300    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9798    1.2402    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.9073    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0314    1.4354    0.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8797    1.1540   -0.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    0.2804   -1.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4419    0.1384   -2.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8929   -0.3387   -3.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2897   -0.6267   -4.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6151   -1.1577   -4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.6214   -5.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7675   -2.0507   -6.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6255   -2.7566   -7.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8966   -1.8001   -8.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -2.2199   -5.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605   -1.1045   -5.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3355    0.1968   -5.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.8500   -3.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
  9 29  1  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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    2.4074    1.6760    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8562   -1.6404   -8.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8473   -5.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -3.0654   -4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.0556   -5.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.4589   -6.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.1140   -6.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.8177   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4565   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.2279   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.1296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.1662   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.2636   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    2.5662   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    3.0022   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.3008    6.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.9759    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    1.5087    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.0361    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    3.9899    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    4.4598    4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.1348    4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 29  1  0
 15 14  1  0
 21 22  1  0
 14 13  1  0
 24 25  1  6
 26 13  1  0
 29 30  1  6
 18 17  1  0
 13 54  1  6
 24 23  1  0
 19 20  1  0
 24 17  1  0
 17 59  1  1
 15 16  1  0
 26 27  1  0
 12 53  1  1
  9  7  1  0
  7  8  1  0
 13 12  1  0
  9 48  1  1
 29 28  1  0
 26 71  1  1
 28 27  1  0
  7  6  1  0
 29 12  1  0
 21 19  1  0
 21 23  1  0
 31  4  1  0
  4  5  1  0
  5  6  2  0
 19 18  1  0
  4  2  1  0
 24 26  1  0
 31 32  1  0
 17 15  1  0
  2  1  1  0
 12 11  1  0
  2  3  1  0
 11 10  1  0
 31 33  1  0
  7 44  1  6
  8 45  1  0
  8 46  1  0
  8 47  1  0
 21 64  1  6
 19 62  1  6
 18 60  1  0
 18 61  1  0
 23 66  1  0
 23 67  1  0
 15 57  1  6
 14 55  1  0
 14 56  1  0
 28 74  1  0
 28 75  1  0
 27 72  1  0
 27 73  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 22 65  1  0
 25 68  1  0
 25 69  1  0
 25 70  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 20 63  1  0
 16 58  1  0
  6 43  1  0
 31 79  1  1
  4 41  1  1
  5 42  1  0
  2 37  1  6
 32 80  1  0
 32 81  1  0
 32 82  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END


  Mrv1652306202120563D          

 85 88  0  0  0  0            999 V2000
    3.2938    3.1383    6.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.5123    5.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0741    5.0328    5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.7066    4.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    2.7563    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.6760    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7300    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9798    1.2402    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.9073    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0314    1.4354    0.6969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8797    1.1540   -0.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0278    0.2804   -1.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4419    0.1384   -2.8841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8929   -0.3387   -3.0186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2897   -0.6267   -4.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6151   -1.1577   -4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -1.6214   -5.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7675   -2.0507   -6.5299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8593   -3.1438   -7.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0455   -4.3454   -6.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -2.7566   -7.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8966   -1.8001   -8.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -2.2199   -5.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1605   -1.1045   -5.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3355    0.1968   -5.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.8500   -3.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0179   -0.4364   -3.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3636   -0.1757   -1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4070    0.8375   -1.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6185    2.2394   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    3.0520    5.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3364    1.8211    5.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    4.2254    4.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    2.0546    7.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    3.4753    7.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    3.5992    7.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.2109    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    5.3461    4.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866    5.5015    5.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    5.4373    5.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    1.6633    5.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    3.7343    2.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    0.6922    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4968    2.7763    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    0.1555    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.4938   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.7145    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -0.1251    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.9246    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.5108    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.6505   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.0902   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.7329   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.1223   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    0.4093   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.2411   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.3073   -5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -1.9776   -3.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -2.5354   -4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.1906   -7.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -2.4431   -6.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.3545   -8.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -4.6259   -6.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -3.6442   -7.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -1.6404   -8.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8473   -5.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -3.0654   -4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.0556   -5.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.4589   -6.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.1140   -6.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.8177   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4565   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.2279   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.1296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.1662   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.2636   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    2.5662   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    3.0022   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.3008    6.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.9759    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    1.5087    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.0361    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    3.9899    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    4.4598    4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.1348    4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  9 29  1  0  0  0  0
 15 14  1  0  0  0  0
 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
 24 25  1  6  0  0  0
 26 13  1  0  0  0  0
 29 30  1  6  0  0  0
 18 17  1  0  0  0  0
 13 54  1  6  0  0  0
 24 23  1  0  0  0  0
 19 20  1  0  0  0  0
 24 17  1  0  0  0  0
 17 59  1  1  0  0  0
 15 16  1  0  0  0  0
 26 27  1  0  0  0  0
 12 53  1  1  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
 13 12  1  0  0  0  0
  9 48  1  1  0  0  0
 29 28  1  0  0  0  0
 26 71  1  1  0  0  0
 28 27  1  0  0  0  0
  7  6  1  0  0  0  0
 29 12  1  0  0  0  0
 21 19  1  0  0  0  0
 21 23  1  0  0  0  0
 31  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 19 18  1  0  0  0  0
  4  2  1  0  0  0  0
 24 26  1  0  0  0  0
 31 32  1  0  0  0  0
 17 15  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
 31 33  1  0  0  0  0
  7 44  1  6  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 21 64  1  6  0  0  0
 19 62  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 15 57  1  6  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 22 65  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 20 63  1  0  0  0  0
 16 58  1  0  0  0  0
  6 43  1  0  0  0  0
 31 79  1  1  0  0  0
  4 41  1  1  0  0  0
  5 42  1  0  0  0  0
  2 37  1  6  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(31)25-15-27(32)28(33)16-30(25,7)24(21)12-13-29(22,23)6/h8-9,17-28,31-33H,10-16H2,1-7H3/b9-8+/t19-,21+,22-,23+,24+,25-,26+,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
MGKVYQJGHXHGTN-KQQFGPOKSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.743

> <EXACT_MASS>
460.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.33962637020321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methyl-5-(propan-2-yl)hept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-4,5,8-triol

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.791485309

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817837073743174

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.853114854090812

> <JCHEM_PKA_STRONGEST_BASIC>
-2.834323126137912

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
137.5353

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-5-isopropyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-4,5,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.2938    3.1383    6.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.5123    5.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0741    5.0328    5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.7066    4.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    2.7563    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.6760    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7300    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0912    4.2254    4.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4322    3.4753    7.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    3.5992    7.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123    3.2109    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0698    0.1555    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    1.4938   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5170   -0.1251    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.9246    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    2.5108    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.6505   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    2.0902   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.7329   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.1223   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820    0.4093   -2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481   -1.2411   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.3073   -5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -1.9776   -3.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -2.5354   -4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.1906   -7.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -2.4431   -6.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.3545   -8.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -4.6259   -6.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -3.6442   -7.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -1.6404   -8.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8473   -5.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -3.0654   -4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.0556   -5.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.4589   -6.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.1140   -6.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.8177   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4565   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.2279   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.1296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    0.1662   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    2.2636   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    2.5662   -1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    3.0022   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.3008    6.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578    0.9759    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    1.5087    4.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    2.0361    5.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    3.9899    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    4.4598    4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    5.1348    4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 29  1  0
 15 14  1  0
 21 22  1  0
 14 13  1  0
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 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.294   3.138   6.986  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.167   3.512   5.503  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.074   5.033   5.372  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.026   2.707   4.804  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.189   2.756   3.296  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.407   1.676   2.527  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.570   1.730   1.020  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.980   1.240   0.684  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.451   0.907   0.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.031   1.435   0.697  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.880   1.154  -0.505  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.028   0.280  -1.414  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.442   0.138  -2.884  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.893  -0.339  -3.019  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.290  -0.627  -4.468  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.615  -1.158  -4.470  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.314  -1.621  -5.120  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.768  -2.051  -6.530  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.859  -3.144  -7.100  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.046  -4.345  -6.344  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.626  -2.757  -7.067  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.897  -1.800  -8.091  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.070  -2.220  -5.696  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.161  -1.105  -5.093  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.336   0.197  -5.917  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.543  -0.850  -3.584  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.018  -0.436  -3.359  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.364  -0.176  -1.881  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.407   0.838  -1.228  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.619   2.239  -1.849  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.574   3.052   5.264  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.336   1.821   5.122  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.091   4.225   4.532  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.389   2.055   7.110  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.432   3.475   7.570  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.187   3.599   7.421  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.112   3.211   5.029  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.967   5.346   4.330  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.987   5.502   5.758  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.238   5.437   5.950  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.204   1.663   5.106  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.125   3.734   2.823  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.474   0.692   2.989  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.497   2.776   0.697  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.070   0.156   0.809  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.252   1.494  -0.343  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.729   1.714   1.329  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.517  -0.125   0.708  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.343   0.925   1.591  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.033   2.511   0.909  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.801   0.651  -0.195  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.165   2.090  -0.998  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.063  -0.733  -0.979  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.383   1.122  -3.359  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.582   0.409  -2.607  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.048  -1.241  -2.412  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.326   0.307  -5.039  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.608  -1.978  -3.947  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.357  -2.535  -4.507  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.797  -1.191  -7.207  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.791  -2.443  -6.477  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.160  -3.354  -8.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.967  -4.626  -6.484  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.228  -3.644  -7.296  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.856  -1.640  -8.089  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.097  -1.847  -5.788  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.100  -3.065  -4.996  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.165   1.056  -5.464  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.394   0.459  -6.023  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.070   0.114  -6.928  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.429  -1.818  -3.069  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.258   0.457  -3.944  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.686  -1.228  -3.717  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.325  -1.130  -1.339  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.401   0.166  -1.829  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.407   2.264  -2.922  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.657   2.566  -1.731  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.986   3.002  -1.385  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.593   3.301   6.331  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.058   0.976   5.696  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.433   1.509   4.078  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.341   2.036   5.503  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.288   3.990   3.481  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.056   4.460   4.996  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.511   5.135   4.568  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3   37                                             
CONECT    3    2   38   39   40                                             
CONECT    4   31    5    2   41                                             
CONECT    5    4    6   42                                                  
CONECT    6    7    5   43                                                  
CONECT    7    9    8    6   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9   10   29    7   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   12   10   51   52                                             
CONECT   12   53   13   29   11                                             
CONECT   13   14   26   54   12                                             
CONECT   14   15   13   55   56                                             
CONECT   15   14   16   17   57                                             
CONECT   16   15   58                                                       
CONECT   17   18   24   59   15                                             
CONECT   18   17   19   60   61                                             
CONECT   19   20   21   18   62                                             
CONECT   20   19   63                                                       
CONECT   21   22   19   23   64                                             
CONECT   22   21   65                                                       
CONECT   23   24   21   66   67                                             
CONECT   24   25   23   17   26                                             
CONECT   25   24   68   69   70                                             
CONECT   26   13   27   71   24                                             
CONECT   27   26   28   72   73                                             
CONECT   28   29   27   74   75                                             
CONECT   29    9   30   28   12                                             
CONECT   30   29   76   77   78                                             
CONECT   31    4   32   33   79                                             
CONECT   32   31   80   81   82                                             
CONECT   33   31   83   84   85                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    3.2938    3.1383    6.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    3.5123    5.5028 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0741    5.0328    5.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    2.7066    4.8036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    2.7563    3.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.6760    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.7300    1.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9798    1.2402    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.9073    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0314    1.4354    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2897   -0.6267   -4.4683 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7675   -2.0507   -6.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593   -3.1438   -7.1003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0455   -4.3454   -6.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -2.7566   -7.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8966   -1.8001   -8.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -2.2199   -5.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.1045   -5.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5426   -0.8500   -3.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0179   -0.4364   -3.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.1757   -1.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6185    2.2394   -1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    3.0520    5.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0481   -1.2411   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    0.3073   -5.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -1.9776   -3.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566   -2.5354   -4.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969   -1.1906   -7.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -2.4431   -6.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600   -3.3545   -8.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -4.6259   -6.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -3.6442   -7.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -1.6404   -8.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.8473   -5.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -3.0654   -4.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    1.0556   -5.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.4589   -6.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.1140   -6.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -1.8177   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4565   -3.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -1.2279   -3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252   -1.1296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₃

Average Mass

460.7430 Da

Monoisotopic Mass

460.39165 Da

IUPAC Name

(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methyl-5-(propan-2-yl)hept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-4,5,8-triol

Traditional Name

(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,3E)-5-isopropyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-4,5,8-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@@]([H])(O[H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C30H52O3/c1-17(2)20(18(3)4)9-8-19(5)22-10-11-23-21-14-26(31)25-15-27(32)28(33)16-30(25,7)24(21)12-13-29(22,23)6/h8-9,17-28,31-33H,10-16H2,1-7H3/b9-8+/t19-,21+,22-,23+,24+,25-,26+,27+,28+,29-,30-/m1/s1

InChI Key

MGKVYQJGHXHGTN-KQQFGPOKSA-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, 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
Topsentia sp.	JEOL database	Dai, J., et al, J. Nat. Prod. 73, 1597 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
3-alpha-hydroxysteroid
2-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	4.68	ALOGPS
logP	5.79	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.54 m³·mol⁻¹	ChemAxon
Polarizability	57.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

25053548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46938657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El-Chaar NN, Smith TE, Shrestha G, Piccolo SR, Harper MK, Van Wagoner RM, Lu Z, Venancio AR, Ireland CM, Bild AH, Moos PJ: Topsentinol L Trisulfate, a Marine Natural Product That Targets Basal-like and Claudin-Low Breast Cancers. Mar Drugs. 2021 Jan 18;19(1). pii: md19010041. doi: 10.3390/md19010041. [PubMed:33477536 ]
Dai, J., et al. (2010). Dai, J., et al, J. Nat. Prod. 73, 1597 (2010). J. Nat. Prod..

Showing NP-Card for topsentinol L (NP0035526)

MOL for NP0035526 (topsentinol L)

3D MOL for NP0035526 (topsentinol L)

3D SDF for NP0035526 (topsentinol L)

3D-SDF for NP0035526 (topsentinol L)

PDB for NP0035526 (topsentinol L)

3D PDB for NP0035526 (topsentinol L)

SMILES for NP0035526 (topsentinol L)

INCHI for NP0035526 (topsentinol L)

Structure for NP0035526 (topsentinol L)

3D Structure for NP0035526 (topsentinol L)