NP-MRD: Showing NP-Card for Indocarbazostatin D (NP0005643)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:50:28 UTC

Updated at

2021-07-15 16:52:35 UTC

NP-MRD ID

NP0005643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indocarbazostatin D

Provided By

NPAtlas

Description

Indocarbazostatin D is found in Streptomyces. Based on a literature review very few articles have been published on methyl (15S,16S,18R)-9-amino-3,10,16-trihydroxy-15-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1¹⁵,¹⁸.0²,⁶.0⁷,²⁷.0⁸,¹³.0¹⁹,²⁶.0²⁰,²⁵]Octacosa-1,3,6,8(13),9,11,20,22,24,26-decaene-16-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 58 65  0  0  0  0            999 V2000
    3.6567   -3.5089    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.5478    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.6408    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.6559    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.6628   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650   -0.7984   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.7637    0.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0842    1.4755   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781    0.5404   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.7198   -1.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7640   -1.6935   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.8117   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.9254   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.2293   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -4.2599   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.9515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -4.9782    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.6211    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.5139    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.6240    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.2758    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6385    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.0034    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.4443    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    3.6431    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    4.9144    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    5.9627    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    5.7634   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    4.4608   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    3.4406   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.1461   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.5107   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.1751   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.8007    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    4.0424    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.8838    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5423    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.4134    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -4.1812    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.0786    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -4.1375    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.7542   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.1467    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.7837    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.2102   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.1603   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -2.0529   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4719   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -3.4603   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.2614   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -5.9340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -2.6104    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4072    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    5.1546    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    6.9467    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    6.5781   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    4.2854   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.0846    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10  5  1  0  0  0  0
 33 12  1  0  0  0  0
 31  8  1  0  0  0  0
 20 13  1  0  0  0  0
 33 21  1  0  0  0  0
 37 22  1  0  0  0  0
 32 24  1  0  0  0  0
 30 25  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  6  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END

     RDKit          3D

 58 65  0  0  0  0  0  0  0  0999 V2000
    3.6567   -3.5089    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.5478    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.6408    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.6559    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.6628   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650   -0.7984   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.7637    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.4755   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781    0.5404   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.7198   -1.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7640   -1.6935   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.8117   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.9254   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.2293   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -4.2599   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.9515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -4.9782    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.6211    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.5139    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.6240    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.2758    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6385    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.0034    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.4443    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    3.6431    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    4.9144    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    5.9627    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    5.7634   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    4.4608   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    3.4406   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.1461   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.5107   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.1751   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.8007    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    4.0424    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.8838    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5423    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.4134    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -4.1812    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.0786    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -4.1375    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.7542   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.1467    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.7837    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.2102   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.1603   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -2.0529   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4719   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -3.4603   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.2614   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -5.9340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -2.6104    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4072    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    5.1546    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    6.9467    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    6.5781   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    4.2854   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.0846    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 10  5  1  0
 33 12  1  0
 31  8  1  0
 20 13  1  0
 33 21  1  0
 37 22  1  0
 32 24  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
 11 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 36 58  1  0
M  END


  Mrv1652306242118213D          

 58 65  0  0  0  0            999 V2000
    3.6567   -3.5089    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.5478    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.6408    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.6559    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.6628   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650   -0.7984   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.7637    0.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0842    1.4755   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781    0.5404   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.7198   -1.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7640   -1.6935   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.8117   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.9254   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.2293   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -4.2599   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.9515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -4.9782    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.6211    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.5139    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.6240    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.2758    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6385    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.0034    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.4443    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    3.6431    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    4.9144    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    5.9627    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    5.7634   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    4.4608   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    3.4406   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.1461   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.5107   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.1751   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.8007    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    4.0424    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.8838    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5423    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.4134    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -4.1812    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.0786    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -4.1375    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.7542   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.1467    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.7837    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.2102   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.1603   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -2.0529   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4719   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -3.4603   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.2614   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -5.9340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -2.6104    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4072    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    5.1546    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    6.9467    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    6.5781   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    4.2854   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.0846    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 10  5  1  0  0  0  0
 33 12  1  0  0  0  0
 31  8  1  0  0  0  0
 20 13  1  0  0  0  0
 33 21  1  0  0  0  0
 37 22  1  0  0  0  0
 32 24  1  0  0  0  0
 30 25  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  6  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 36 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2N3C4=C5N(C6=C([H])C([H])=C([H])C([H])=C6C5=C5C(=O)N([H])C(=O)C5=C4C2=C1N([H])[H])[C@]1([H])O[C@@]3(C([H])([H])[H])[C@](O[H])(C(=O)OC([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N4O7/c1-26-27(36,25(35)37-2)9-14(38-26)30-11-6-4-3-5-10(11)15-18-19(24(34)29-23(18)33)17-16-12(7-8-13(32)20(16)28)31(26)22(17)21(15)30/h3-8,14,32,36H,9,28H2,1-2H3,(H,29,33,34)/t14-,26+,27-/m1/s1

> <INCHI_KEY>
DNMMIWFDMTZOGA-SIEABBHJSA-N

> <FORMULA>
C27H20N4O7

> <MOLECULAR_WEIGHT>
512.478

> <EXACT_MASS>
512.133199

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
51.830835835741425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (15S,16S,18R)-9-amino-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2453498043333324

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.769243461773208

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.986409062574488

> <JCHEM_PKA_STRONGEST_BASIC>
1.887218444490812

> <JCHEM_POLAR_SURFACE_AREA>
158.04

> <JCHEM_REFRACTIVITY>
133.52819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (15S,16S,18R)-9-amino-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 65  0  0  0  0  0  0  0  0999 V2000
    3.6567   -3.5089    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.5478    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.6408    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.6559    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.6628   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650   -0.7984   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.7637    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.4755   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781    0.5404   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.7198   -1.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7640   -1.6935   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.8117   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.9254   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.2293   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -4.2599   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.9515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -4.9782    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.6211    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.5139    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.6240    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.2758    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6385    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.0034    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.4443    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    3.6431    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    4.9144    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    5.9627    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    5.7634   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    4.4608   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    3.4406   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.1461   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.5107   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.1751   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.8007    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    4.0424    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.8838    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5423    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.4134    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -4.1812    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.0786    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -4.1375    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.7542   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.1467    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.7837    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.2102   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.1603   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -2.0529   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4719   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -3.4603   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.2614   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -5.9340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -2.6104    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4072    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    5.1546    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    6.9467    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    6.5781   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    4.2854   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.0846    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 10  5  1  0
 33 12  1  0
 31  8  1  0
 20 13  1  0
 33 21  1  0
 37 22  1  0
 32 24  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
 11 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 36 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.657  -3.509   2.030  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.636  -2.548   1.013  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.608  -1.641   0.812  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.626  -1.656   1.566  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.677  -0.663  -0.290  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.865  -0.798  -1.026  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.638   0.764   0.197  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.084   1.476  -1.028  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.678   0.540  -1.909  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.562  -0.720  -1.248  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.764  -1.694  -2.405  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.224  -0.812  -0.652  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.500  -1.925  -0.458  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.136  -3.229  -0.660  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.015  -4.260  -0.356  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.240  -3.951   0.149  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.130  -4.978   0.458  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.637  -2.621   0.368  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.886  -2.514   0.991  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.770  -1.624   0.062  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.821  -0.276   0.185  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.777   0.639   0.631  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.443   2.003   0.639  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.201   2.444   0.215  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.561   3.643   0.138  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.938   4.914   0.442  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.028   5.963   0.260  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.244   5.763  -0.218  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.635   4.461  -0.530  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.726   3.441  -0.345  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.862   2.146  -0.555  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.290   1.511  -0.227  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.589   0.175  -0.251  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.569   2.801   1.083  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.739   4.042   1.249  0.00  0.00           O+0
HETATM   36  N   UNK     0      -4.603   1.884   1.345  0.00  0.00           N+0
HETATM   37  C   UNK     0      -4.125   0.542   1.067  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.891  -0.413   1.227  0.00  0.00           O+0
HETATM   39  H   UNK     0       2.782  -4.181   2.024  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.757  -3.079   3.051  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.577  -4.138   1.854  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.096  -1.754  -1.015  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.647   1.147   0.458  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.945   0.784   1.055  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.803   2.210  -1.393  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.242  -1.160  -3.303  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.814  -2.053  -2.838  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.521  -2.472  -2.190  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.833  -3.460  -1.030  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.691  -5.261  -0.531  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.890  -5.934   0.318  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.787  -2.610   0.428  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.003  -2.407   2.028  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.899   5.155   0.822  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.355   6.947   0.509  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.953   6.578  -0.360  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.632   4.285  -0.907  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.576   2.085   1.685  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   10                                             
CONECT    6    5   42                                                       
CONECT    7    5    8   43   44                                             
CONECT    8    7    9   31   45                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12    5                                             
CONECT   11   10   46   47   48                                             
CONECT   12   10   13   33                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16   50                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   51                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   52   53                                                  
CONECT   20   18   21   13                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   37                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   55                                                  
CONECT   28   27   29   56                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32    8                                                  
CONECT   32   31   33   24                                                  
CONECT   33   32   12   21                                                  
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   58                                                  
CONECT   37   36   38   22                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   29                                                            
CONECT   58   36                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

RDKit          3D

58 65  0  0  0  0  0  0  0  0999 V2000
    3.6567   -3.5089    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362   -2.5478    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.6408    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -1.6559    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772   -0.6628   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650   -0.7984   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.7637    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.4755   -1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6781    0.5404   -1.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.7198   -1.2480 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7640   -1.6935   -2.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -0.8117   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -1.9254   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -3.2293   -0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -4.2599   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -3.9515    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -4.9782    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -2.6211    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.5139    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697   -1.6240    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.2758    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7772    0.6385    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431    2.0034    0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010    2.4443    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    3.6431    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    4.9144    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276    5.9627    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    5.7634   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    4.4608   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    3.4406   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619    2.1461   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.5107   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894    0.1751   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.8007    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    4.0424    1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    1.8838    1.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.5423    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -0.4134    1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -4.1812    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -3.0786    3.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -4.1375    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.7542   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.1467    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.7837    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    2.2102   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -1.1603   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144   -2.0529   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -2.4719   -2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -3.4603   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -5.2614   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -5.9340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -2.6104    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -2.4072    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    5.1546    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    6.9467    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    6.5781   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    4.2854   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    2.0846    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 23 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 10  5  1  0
 33 12  1  0
 31  8  1  0
 20 13  1  0
 33 21  1  0
 37 22  1  0
 32 24  1  0
 30 25  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  6
 11 46  1  0
 11 47  1  0
 11 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 36 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (15S,16S,18R)-9-amino-3,10,16-trihydroxy-15-methyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1,.0,.0,.0,.0,.0,]octacosa-1,3,6,8(13),9,11,20,22,24,26-decaene-16-carboxylic acid	Generator

Chemical Formula

C₂₇H₂₀N₄O₇

Average Mass

512.4780 Da

Monoisotopic Mass

512.13320 Da

IUPAC Name

methyl (15S,16S,18R)-9-amino-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(O)C[C@H]2O[C@]1(C)N1C3=C(C4=C5C(=O)NC(=O)C5=C5C6=CC=CC=C6N2C5=C14)C(N)=C(O)C=C3

InChI Identifier

InChI=1S/C27H20N4O7/c1-26-27(36,25(35)37-2)9-14(38-26)30-11-6-4-3-5-10(11)15-18-19(24(34)29-23(18)33)17-16-12(7-8-13(32)20(16)28)31(26)22(17)21(15)30/h3-8,14,32,36H,9,28H2,1-2H3,(H,29,33,34)/t14-,26+,27-/m1/s1

InChI Key

DNMMIWFDMTZOGA-SIEABBHJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	15638322

Species Where Detected

Species Name	Source	Reference
Streptomyces sp.MUV-6-83	KNApSAcK Database	22123792

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	2.23	ALOGPS
logP	2.25	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.53 m³·mol⁻¹	ChemAxon
Polarizability	51.83 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA015615

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9663941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11489129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Indocarbazostatin D (NP0005643)

MOL for NP0005643 (Indocarbazostatin D)

3D MOL for NP0005643 (Indocarbazostatin D)

3D SDF for NP0005643 (Indocarbazostatin D)

3D-SDF for NP0005643 (Indocarbazostatin D)

PDB for NP0005643 (Indocarbazostatin D)

3D PDB for NP0005643 (Indocarbazostatin D)

SMILES for NP0005643 (Indocarbazostatin D)

INCHI for NP0005643 (Indocarbazostatin D)

Structure for NP0005643 (Indocarbazostatin D)

3D Structure for NP0005643 (Indocarbazostatin D)