NP-MRD: Showing NP-Card for procumbenoside C (NP0037435)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 20:21:37 UTC

Updated at

2021-06-30 00:09:38 UTC

NP-MRD ID

NP0037435

Secondary Accession Numbers

None

Natural Product Identification

Common Name

procumbenoside C

Provided By

JEOL Database JEOL Logo

Description

procumbenoside C is found in Justicia procumbens. procumbenoside C was first documented in 2008 (Liu, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122213D          

 60 66  0  0  0  0            999 V2000
    2.8924    2.1104   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.2488   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0906   -3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8631   -2.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5790    0.1603   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4145   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.5841   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8988   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    4.6201   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    5.8758   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    6.3860   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    5.6970   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    4.4582   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    6.3767   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    7.5587   -1.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7702    7.5850   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.4510   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.5757   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.3943    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.1498    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.0164    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.1403   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0040   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.2679   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7780    0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -2.2114    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.7521    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9995   -3.0906    1.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381   -3.6866    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.9936    1.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2469   -4.5028    3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.6333    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8151    2.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.9641    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5389    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.1872    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.6076    1.8914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0583    4.3807    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4066   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.5557   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.1953   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    6.4261   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9380   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    7.6137   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    8.4383   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.5894   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.0494    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.9981    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9933    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.1800    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.7812    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.7684    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -4.8037    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.4603    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.9785    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.2733    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6884    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.3280    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8077    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.9289    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 12  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
 13  8  2  0  0  0  0
  2  1  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 11  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 20  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  2  0  0  0  0
 17 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23  5  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 25 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 11 16  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 21 47  1  0  0  0  0
 18 46  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 25 48  1  1  0  0  0
 30 53  1  6  0  0  0
 31 54  1  0  0  0  0
 32 55  1  1  0  0  0
 33 56  1  0  0  0  0
 34 57  1  6  0  0  0
 35 58  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 27 49  1  1  0  0  0
 29 52  1  0  0  0  0
M  END

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
    2.8924    2.1104   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.2488   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0906   -3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8631   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.1603   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4145   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.5841   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8988   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    4.6201   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    5.8758   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    6.3860   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    5.6970   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    4.4582   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    6.3767   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    7.5587   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    7.5850   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.4510   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.5757   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.3943    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.1498    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.0164    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.1403   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0040   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.2679   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7780    0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -2.2114    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.7521    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9995   -3.0906    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -3.6866    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.9936    1.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2469   -4.5028    3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.6333    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8151    2.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.9641    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5389    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.1872    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.6076    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    4.3807    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4066   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.5557   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.1953   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    6.4261   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9380   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    7.6137   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    8.4383   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.5894   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.0494    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.9981    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9933    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.1800    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.7812    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.7684    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -4.8037    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.4603    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.9785    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.2733    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6884    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.3280    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8077    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.9289    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 13  8  2  0
  2  1  2  0
 20 19  2  0
 20 21  1  0
 21 22  2  0
 12 11  2  0
 17 18  2  0
 18 19  1  0
 19 38  1  0
 38 37  1  0
 37 36  1  0
 36 20  1  0
  7  8  1  0
 23 24  1  0
  9 10  2  0
 17 22  1  0
 10 11  1  0
 22 23  1  0
 23  5  2  0
  8  9  1  0
  6  7  2  0
  7 17  1  0
  6  5  1  0
 12 13  1  0
 25 34  1  0
 34 32  1  0
 32 30  1  0
 30 27  1  0
 27 26  1  0
 26 25  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 11 16  1  0
 28 29  1  0
 27 28  1  0
 25 24  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 21 47  1  0
 18 46  1  0
  4 39  1  0
  4 40  1  0
 37 59  1  0
 37 60  1  0
 25 48  1  1
 30 53  1  6
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  6
 35 58  1  0
 28 50  1  0
 28 51  1  0
 27 49  1  1
 29 52  1  0
M  END


  Mrv1652306202122213D          

 60 66  0  0  0  0            999 V2000
    2.8924    2.1104   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.2488   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0906   -3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8631   -2.6178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5790    0.1603   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4145   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.5841   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8988   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    4.6201   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    5.8758   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    6.3860   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    5.6970   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    4.4582   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    6.3767   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    7.5587   -1.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7702    7.5850   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.4510   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.5757   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.3943    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.1498    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.0164    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.1403   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0040   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.2679   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7780    0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -2.2114    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.7521    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9995   -3.0906    1.1807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381   -3.6866    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.9936    1.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2469   -4.5028    3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.6333    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8151    2.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.9641    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5389    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.1872    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.6076    1.8914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0583    4.3807    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4066   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.5557   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.1953   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    6.4261   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9380   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    7.6137   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    8.4383   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.5894   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.0494    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.9981    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9933    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.1800    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.7812    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.7684    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -4.8037    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.4603    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.9785    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.2733    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6884    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.3280    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8077    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.9289    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 12  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
 13  8  2  0  0  0  0
  2  1  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 11  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 20  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  2  0  0  0  0
 17 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 23  5  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 25 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 11 16  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 25 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 21 47  1  0  0  0  0
 18 46  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 25 48  1  1  0  0  0
 30 53  1  6  0  0  0
 31 54  1  0  0  0  0
 32 55  1  1  0  0  0
 33 56  1  0  0  0  0
 34 57  1  6  0  0  0
 35 58  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 27 49  1  1  0  0  0
 29 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[H])C3=C([H])C4=C(OC([H])([H])O4)C([H])=C23)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22O12/c27-6-18-21(28)22(29)23(30)26(37-18)38-24-12-5-17-16(35-9-36-17)4-11(12)19(20-13(24)7-32-25(20)31)10-1-2-14-15(3-10)34-8-33-14/h1-5,18,21-23,26-30H,6-9H2/t18-,21-,22+,23-,26+/m1/s1

> <INCHI_KEY>
PNIDOILZCGBLCS-BKBOFEOXSA-N

> <FORMULA>
C26H22O12

> <MOLECULAR_WEIGHT>
526.45

> <EXACT_MASS>
526.111126148

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76567379437672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(2H-1,3-benzodioxol-5-yl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8,10,15-pentaen-12-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.8394857203333332

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.030410627489786

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176627983856793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234741293

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
123.88340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(2H-1,3-benzodioxol-5-yl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8,10,15-pentaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 66  0  0  0  0  0  0  0  0999 V2000
    2.8924    2.1104   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.2488   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0906   -3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8631   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.1603   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4145   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.5841   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8988   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    4.6201   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    5.8758   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    6.3860   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    5.6970   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    4.4582   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    6.3767   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    7.5587   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    7.5850   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.4510   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.5757   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.3943    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.1498    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.0164    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.1403   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0040   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.2679   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7780    0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -2.2114    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.7521    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9995   -3.0906    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -3.6866    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.9936    1.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2469   -4.5028    3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.6333    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8151    2.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.9641    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5389    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.1872    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.6076    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    4.3807    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4066   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.5557   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.1953   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    6.4261   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9380   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    7.6137   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    8.4383   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.5894   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.0494    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.9981    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9933    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.1800    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.7812    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.7684    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -4.8037    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.4603    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.9785    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.2733    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6884    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.3280    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8077    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.9289    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 13  8  2  0
  2  1  2  0
 20 19  2  0
 20 21  1  0
 21 22  2  0
 12 11  2  0
 17 18  2  0
 18 19  1  0
 19 38  1  0
 38 37  1  0
 37 36  1  0
 36 20  1  0
  7  8  1  0
 23 24  1  0
  9 10  2  0
 17 22  1  0
 10 11  1  0
 22 23  1  0
 23  5  2  0
  8  9  1  0
  6  7  2  0
  7 17  1  0
  6  5  1  0
 12 13  1  0
 25 34  1  0
 34 32  1  0
 32 30  1  0
 30 27  1  0
 27 26  1  0
 26 25  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 11 16  1  0
 28 29  1  0
 27 28  1  0
 25 24  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 21 47  1  0
 18 46  1  0
  4 39  1  0
  4 40  1  0
 37 59  1  0
 37 60  1  0
 25 48  1  1
 30 53  1  6
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  6
 35 58  1  0
 28 50  1  0
 28 51  1  0
 27 49  1  1
 29 52  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  O   UNK     0       2.892   2.110  -3.584  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.186   1.249  -3.103  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.303  -0.091  -3.350  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.863  -2.618  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.579   0.160  -1.873  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.070   1.415  -2.166  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.531   2.584  -1.623  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.104   3.899  -1.954  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.638   4.620  -3.081  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.163   5.876  -3.405  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.149   6.386  -2.591  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.611   5.697  -1.495  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.112   4.458  -1.150  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.580   6.377  -0.825  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.696   7.559  -1.644  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.770   7.585  -2.750  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.598   2.451  -0.758  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.240   3.576  -0.182  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.346   3.394   0.620  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.850   2.150   0.877  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.271   1.016   0.354  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.122   1.140  -0.460  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.482   0.004  -1.001  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.928  -1.268  -0.751  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.407  -1.778   0.497  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.948  -2.211   0.309  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.535  -2.752   1.495  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.999  -3.091   1.181  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.638  -3.687   2.306  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.762  -3.994   1.971  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.247  -4.503   3.219  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.710  -3.633   2.165  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.471  -4.815   2.467  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.296  -2.964   0.924  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.634  -2.539   1.230  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.947   2.187   1.678  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.079   3.608   1.891  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.058   4.381   1.226  0.00  0.00           O+0
HETATM   39  H   UNK     0       0.707  -1.407  -3.330  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.874  -1.556  -1.969  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.139   4.195  -3.715  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.811   6.426  -4.270  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.499   3.938  -0.280  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.717   7.614  -2.039  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.515   8.438  -1.016  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.893   4.589  -0.361  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.717   0.049   0.570  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.439  -0.998   1.271  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.531  -1.993   2.289  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.542  -2.180   0.903  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.064  -3.781   0.332  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.584  -3.768   2.078  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.842  -4.804   1.236  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.229  -4.460   3.176  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.831  -2.978   3.038  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.956  -5.273   3.163  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.378  -3.688   0.104  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.070  -3.328   1.611  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.025   3.808   2.968  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.060   3.929   1.522  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    6    1                                                  
CONECT    3    4    2                                                       
CONECT    4    5    3   39   40                                             
CONECT    5    4   23    6                                                  
CONECT    6    2    7    5                                                  
CONECT    7    8    6   17                                                  
CONECT    8   13    7    9                                                  
CONECT    9   10    8   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   12   10   16                                                  
CONECT   12   14   11   13                                                  
CONECT   13    8   12   43                                                  
CONECT   14   15   12                                                       
CONECT   15   16   14   44   45                                             
CONECT   16   15   11                                                       
CONECT   17   18   22    7                                                  
CONECT   18   17   19   46                                                  
CONECT   19   20   18   38                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   17   23                                                  
CONECT   23   24   22    5                                                  
CONECT   24   23   25                                                       
CONECT   25   34   26   24   48                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   49                                             
CONECT   28   29   27   50   51                                             
CONECT   29   28   52                                                       
CONECT   30   32   27   31   53                                             
CONECT   31   30   54                                                       
CONECT   32   34   30   33   55                                             
CONECT   33   32   56                                                       
CONECT   34   25   32   35   57                                             
CONECT   35   34   58                                                       
CONECT   36   37   20                                                       
CONECT   37   38   36   59   60                                             
CONECT   38   19   37                                                       
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   13                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   21                                                            
CONECT   48   25                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   37                                                            
CONECT   60   37                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

RDKit          3D

60 66  0  0  0  0  0  0  0  0999 V2000
    2.8924    2.1104   -3.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864    1.2488   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.0906   -3.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8631   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.1603   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.4145   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.5841   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    3.8988   -1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    4.6201   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    5.8758   -3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491    6.3860   -2.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    5.6970   -1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    4.4582   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800    6.3767   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    7.5587   -1.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    7.5850   -2.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.4510   -0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.5757   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    3.3943    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    2.1498    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.0164    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.1403   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4815    0.0040   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -1.2679   -0.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -1.7780    0.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9477   -2.2114    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352   -2.7521    1.4951 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9995   -3.0906    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -3.6866    2.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7619   -3.9936    1.9710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2469   -4.5028    3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.6333    2.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4707   -4.8151    2.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.9641    0.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -2.5389    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470    2.1872    1.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790    3.6076    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    4.3807    1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -1.4066   -3.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -1.5557   -1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    4.1953   -3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    6.4261   -4.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    3.9380   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    7.6137   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    8.4383   -1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    4.5894   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.0494    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -0.9981    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.9933    2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421   -2.1800    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -3.7812    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.7684    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -4.8037    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -4.4603    3.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -2.9785    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -5.2733    3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -3.6884    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699   -3.3280    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    3.8077    2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597    3.9289    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  6  1  0
 13  8  2  0
  2  1  2  0
 20 19  2  0
 20 21  1  0
 21 22  2  0
 12 11  2  0
 17 18  2  0
 18 19  1  0
 19 38  1  0
 38 37  1  0
 37 36  1  0
 36 20  1  0
  7  8  1  0
 23 24  1  0
  9 10  2  0
 17 22  1  0
 10 11  1  0
 22 23  1  0
 23  5  2  0
  8  9  1  0
  6  7  2  0
  7 17  1  0
  6  5  1  0
 12 13  1  0
 25 34  1  0
 34 32  1  0
 32 30  1  0
 30 27  1  0
 27 26  1  0
 26 25  1  0
 30 31  1  0
 32 33  1  0
 34 35  1  0
 11 16  1  0
 28 29  1  0
 27 28  1  0
 25 24  1  0
  9 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 21 47  1  0
 18 46  1  0
  4 39  1  0
  4 40  1  0
 37 59  1  0
 37 60  1  0
 25 48  1  1
 30 53  1  6
 31 54  1  0
 32 55  1  1
 33 56  1  0
 34 57  1  6
 35 58  1  0
 28 50  1  0
 28 51  1  0
 27 49  1  1
 29 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂O₁₂

Average Mass

526.4500 Da

Monoisotopic Mass

526.11113 Da

IUPAC Name

10-(2H-1,3-benzodioxol-5-yl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8,10,15-pentaen-12-one

Traditional Name

10-(2H-1,3-benzodioxol-5-yl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8,10,15-pentaen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C4=C(OC([H])([H])O4)C([H])=C3[H])C3=C([H])C4=C(OC([H])([H])O4)C([H])=C23)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C26H22O12/c27-6-18-21(28)22(29)23(30)26(37-18)38-24-12-5-17-16(35-9-36-17)4-11(12)19(20-13(24)7-32-25(20)31)10-1-2-14-15(3-10)34-8-33-14/h1-5,18,21-23,26-30H,6-9H2/t18-,21-,22+,23-,26+/m1/s1

InChI Key

PNIDOILZCGBLCS-BKBOFEOXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Justicia procumbens	JEOL database	Liu, G., et al, Magn. Reson. Chem. 46, 283 (2008)

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	0.89	ALOGPS
logP	0.84	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.88 m³·mol⁻¹	ChemAxon
Polarizability	51.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu, G., et al. (2008). Liu, G., et al, Magn. Reson. Chem. 46, 283 (2008). Mag. Reson. Chem..

Showing NP-Card for procumbenoside C (NP0037435)

MOL for NP0037435 (procumbenoside C)

3D MOL for NP0037435 (procumbenoside C)

3D SDF for NP0037435 (procumbenoside C)

3D-SDF for NP0037435 (procumbenoside C)

PDB for NP0037435 (procumbenoside C)

3D PDB for NP0037435 (procumbenoside C)

SMILES for NP0037435 (procumbenoside C)

INCHI for NP0037435 (procumbenoside C)

Structure for NP0037435 (procumbenoside C)

3D Structure for NP0037435 (procumbenoside C)