NP-MRD: Showing NP-Card for 3beta,6beta,24-trihydroxyurs-12-en-27-oic acid (NP0034584)

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Record Information

Version

2.0

Created at

2021-06-20 18:16:19 UTC

Updated at

2021-06-30 00:05:05 UTC

NP-MRD ID

NP0034584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,6beta,24-trihydroxyurs-12-en-27-oic acid

Provided By

JEOL Database JEOL Logo

Description

CHEMBL564873 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta,6beta,24-trihydroxyurs-12-en-27-oic acid is found in Astilbe chinensis. It was first documented in 2009 (Cai, X. -F., et al.). Based on a literature review very few articles have been published on CHEMBL564873.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120163D          

 83 87  0  0  0  0            999 V2000
   -4.4457   -1.4795    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.2417    0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3317    0.0682    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9761    0.0892    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.7457    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.8736    2.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5655    0.0295    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.2871    3.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3719    1.7691    3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.0406    4.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.4457   -1.4795    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.2417    0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5655    0.0295    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.2871    3.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0191    2.1196    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.4543    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.3281   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2494   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.8275   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.6784   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.1453   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    2.6298   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.7581   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.4883   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.2286   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.2254   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.8993   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.2637   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -3.2939   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -2.3749    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3094   -2.2807   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 29 30  1  0
  3 30  1  0
 18 19  1  0
 19 21  1  0
 21 22  1  0
  7 22  1  0
 14 18  1  0
  8 10  1  0
  3  2  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
  8 18  1  0
 12 13  1  0
 14 16  1  1
  7  6  1  0
 22 23  1  6
 22 24  1  0
 34 35  1  0
  4  5  2  0
 14 15  1  0
  5  6  1  0
 24 25  1  6
  4 24  1  0
 25 26  2  0
 11 12  1  0
 25 27  1  0
 11 10  1  0
  8  9  1  1
 12 14  1  0
 30 31  1  1
  8  7  1  0
  2  1  1  0
  4  3  1  0
 19 20  1  0
 24 28  1  0
 16 17  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  6
 10 48  1  0
 10 49  1  0
 18 60  1  6
 19 61  1  6
 21 63  1  0
 21 64  1  0
  7 44  1  1
  5 41  1  0
  6 42  1  0
  6 43  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
  3 40  1  1
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  1
  2 39  1  6
 13 53  1  0
 16 57  1  0
 16 58  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 27 68  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 20 62  1  0
 17 59  1  0
M  END


  Mrv1652306202120163D          

 83 87  0  0  0  0            999 V2000
   -4.4457   -1.4795    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.2417    0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3317    0.0682    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9761    0.0892    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.7457    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.8736    2.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5655    0.0295    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.2871    3.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3719    1.7691    3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.0406    4.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9369   -0.1620    5.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9028   -1.1886    4.8804 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0116   -1.3072    5.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.8919    3.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1150   -2.1359    2.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.3223    3.2844 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4265    0.1451    4.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.7472    2.5578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1821   -0.6562    1.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8127    0.5469    0.6281 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -0.8607    0.2786 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6497    0.0176    0.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8615    1.4591    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -0.5838    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8314   -2.1173    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884   -3.0035   -0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -2.4754    1.6168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.4079   -1.4170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7494    0.7270   -1.8657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2204    0.4910   -1.4438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9675    1.8304   -1.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.5759   -2.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2624   -0.9761   -2.0176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4952   -1.1547   -0.5091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4320   -2.3469   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1044   -0.7033    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.4891    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.4512    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -2.1027   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.8508    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.2335    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8925    0.5740    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940    1.9386    2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -1.0017    2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327    2.4635    2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    1.9978    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    2.0788    3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195   -0.9883    4.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268    0.7252    5.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.4609    6.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372    0.8045    5.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -2.1642    4.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472   -0.7804    5.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -2.3831    3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -3.0207    2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -1.9718    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.2533    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    0.4482    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    0.8820    3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.7280    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -1.4642    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.5246   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -1.9183    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.7220   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    1.9421    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.4677   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.1196    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.4543    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.3281   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2494   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.8275   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.6784   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.1453   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    2.6298   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.7581   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.4883   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.2286   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.2254   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.8993   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.2637   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -3.2939   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -2.3749    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3094   -2.2807   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 14 18  1  0  0  0  0
  8 10  1  0  0  0  0
  3  2  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  2  1  0  0  0  0
  8 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  1  0  0  0
  7  6  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 34 35  1  0  0  0  0
  4  5  2  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  6  0  0  0
  4 24  1  0  0  0  0
 25 26  2  0  0  0  0
 11 12  1  0  0  0  0
 25 27  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  1  1  0  0  0
 12 14  1  0  0  0  0
 30 31  1  1  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 19 20  1  0  0  0  0
 24 28  1  0  0  0  0
 16 17  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 18 60  1  6  0  0  0
 19 61  1  6  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
  7 44  1  1  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
  3 40  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  1  0  0  0
  2 39  1  6  0  0  0
 13 53  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  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
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 27 68  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 20 62  1  0  0  0  0
 17 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C(=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]13C([H])([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-9-11-26(3)13-14-30(25(34)35)19(23(26)18(17)2)7-8-21-27(4)12-10-22(33)28(5,16-31)24(27)20(32)15-29(21,30)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
FXCKOZDDEQAWKG-ZSEBJGOOSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.20790471215463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aR,6aR,6bR,8R,8aR,9S,10S,12aR,12bR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.992269456000001

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.338030969348015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.622999137136225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7874061335404665

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
137.0652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6aR,6bR,8R,8aR,9S,10S,12aR,12bR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -4.4457   -1.4795    1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -1.2417    0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3317    0.0682    0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9761    0.0892    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735    0.7457    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6338    0.8736    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.0295    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.2871    3.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3719    1.7691    3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.0406    4.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.1620    5.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9095    2.0788    3.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7472   -0.7804    5.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9416   -2.3831    3.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714   -3.0207    2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -1.9718    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112    1.2533    3.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    0.4482    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    0.8820    3.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -1.7280    2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -1.4642    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9091    0.5246   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133   -1.9183    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.7220   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    1.9421    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    1.4677   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.1196    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -3.4543    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -1.3281   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -0.2494   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    0.8275   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.6784   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.1453   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    2.6298   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.7581   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.4883   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223   -0.2286   -3.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.2254   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987   -1.8993   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338   -0.2637   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -3.2939   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8059   -2.3749    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3094   -2.2807   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
  3 30  1  0
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 17 59  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      -4.446  -1.480   1.782  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.163  -1.242   0.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.332   0.068   0.065  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.976   0.089   0.791  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.874   0.746   1.965  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.634   0.874   2.796  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.566   0.030   2.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.923   0.287   3.106  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.372   1.769   3.050  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.668  -0.041   4.613  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.937  -0.162   5.457  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.903  -1.189   4.880  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.012  -1.307   5.769  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.316  -0.892   3.403  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.115  -2.136   2.914  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.270   0.322   3.284  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.426   0.145   4.110  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.987  -0.747   2.558  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.182  -0.656   1.026  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.813   0.547   0.628  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.858  -0.861   0.279  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.650   0.018   0.732  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.862   1.459   0.185  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.751  -0.584   0.135  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.831  -2.117   0.400  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.488  -3.003  -0.371  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.284  -2.475   1.617  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.830  -0.408  -1.417  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.749   0.727  -1.866  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.220   0.491  -1.444  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.967   1.830  -1.661  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.839  -0.576  -2.378  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.262  -0.976  -2.018  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.495  -1.155  -0.509  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.432  -2.347  -0.283  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.104  -0.703   2.187  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.534  -1.489   2.383  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.923  -2.451   1.944  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.590  -2.103  -0.080  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.939   0.851   0.547  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.751   1.234   2.386  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.893   0.574   3.818  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.394   1.939   2.834  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.310  -1.002   2.583  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.533   2.463   2.986  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.033   1.998   2.216  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.910   2.079   3.949  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.119  -0.988   4.695  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.027   0.725   5.066  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.660  -0.461   6.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.437   0.805   5.579  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.400  -2.164   4.911  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.747  -0.780   5.387  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.942  -2.383   3.589  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.471  -3.021   2.853  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.557  -1.972   1.926  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.811   1.253   3.607  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.628   0.448   2.259  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.029   0.882   3.900  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.498  -1.728   2.695  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.844  -1.464   0.698  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.909   0.525  -0.340  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.613  -1.918   0.416  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.034  -0.722  -0.795  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.749   1.942   0.585  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.004   1.468  -0.900  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.019   2.120   0.408  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.274  -3.454   1.598  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.173  -1.328  -1.902  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.161  -0.249  -1.852  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.684   0.828  -2.957  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.386   1.678  -1.460  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.918   2.145  -2.709  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.527   2.630  -1.054  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.024   1.758  -1.385  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.232  -1.488  -2.365  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.822  -0.229  -3.420  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.967  -0.225  -2.398  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.499  -1.899  -2.563  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.034  -0.264  -0.156  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.923  -3.294  -0.491  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.806  -2.375   0.745  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.309  -2.281  -0.936  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   34    1   39                                             
CONECT    3   30    2    4   40                                             
CONECT    4    5   24    3                                                  
CONECT    5    4    6   41                                                  
CONECT    6    7    5   42   43                                             
CONECT    7   22    6    8   44                                             
CONECT    8   10   18    9    7                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   13   11   14   52                                             
CONECT   13   12   53                                                       
CONECT   14   18   16   15   12                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   17   57   58                                             
CONECT   17   16   59                                                       
CONECT   18   19   14    8   60                                             
CONECT   19   18   21   20   61                                             
CONECT   20   19   62                                                       
CONECT   21   19   22   63   64                                             
CONECT   22   21    7   23   24                                             
CONECT   23   22   65   66   67                                             
CONECT   24   22   25    4   28                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   68                                                       
CONECT   28   29   24   69   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29    3   32   31                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   33   76   77                                             
CONECT   33   32   34   78   79                                             
CONECT   34   33    2   35   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
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
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   -0.6338    0.8736    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    0.0295    2.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9232    0.2871    3.1055 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3719    1.7691    3.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.0406    4.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1S,2R,4aR,6aR,6bR,8R,8aR,9S,10S,12aR,12bR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid

Traditional Name

(1S,2R,4aR,6aR,6bR,8R,8aR,9S,10S,12aR,12bR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,4a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C(=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]4([H])[C@]([H])(O[H])C([H])([H])[C@@]13C([H])([H])[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-17-9-11-26(3)13-14-30(25(34)35)19(23(26)18(17)2)7-8-21-27(4)12-10-22(33)28(5,16-31)24(27)20(32)15-29(21,30)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23+,24-,26-,27-,28+,29-,30-/m1/s1

InChI Key

FXCKOZDDEQAWKG-ZSEBJGOOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Astilbe chinensis	JEOL database	Cai, X. -F., et al, J. Nat. Prod. 72, 1241 (2009)

Chemical Taxonomy

Classification

Not classified

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	4.51	ALOGPS
logP	3.99	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.07 m³·mol⁻¹	ChemAxon
Polarizability	56.21 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	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

24627427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42637346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai, X. -F., et al. (2009). Cai, X. -F., et al, J. Nat. Prod. 72, 1241 (2009). J. Nat. Prod..

Showing NP-Card for 3beta,6beta,24-trihydroxyurs-12-en-27-oic acid (NP0034584)

MOL for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

3D MOL for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

3D SDF for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

3D-SDF for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

PDB for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

3D PDB for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

SMILES for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

INCHI for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

Structure for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)

3D Structure for NP0034584 (3beta,6beta,24-trihydroxyurs-12-en-27-oic acid)