NP-MRD: Showing NP-Card for Kosinostatin, Quinocycline B (NP0024082)

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Record Information

Version

2.0

Created at

2021-06-19 16:33:48 UTC

Updated at

2021-06-29 23:48:09 UTC

NP-MRD ID

NP0024082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kosinostatin, Quinocycline B

Provided By

JEOL Database JEOL Logo

Description

Kosinostatin, Quinocycline B is found in Micromonospora sp. TP-A-0468. Kosinostatin, Quinocycline B was first documented in 2002 (Igarashi, Y., et al.). Based on a literature review very few articles have been published on (1S,16R,17R,19S)-16-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'H-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]Icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2(15),3,6(11),7,9,13-hexaene-5,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118333D          

 77 84  0  0  0  0            999 V2000
    4.1860    0.0405    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.5101    4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8736    2.3066    4.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7421    3.5120    5.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    1.5355    4.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234    1.3881    5.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2736    3.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8350    1.3399    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3403   -1.7923   -6.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.2294   -6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 43  1  0  0  0  0
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M  END

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    4.1860    0.0405    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.5101    4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0862    5.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5533    1.5355    4.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234    1.3881    5.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2736    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8350    1.3399    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7934    0.5036    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    2.3018    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.7341    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    3.8063    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    3.1883    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    4.5728    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0
 11 21  1  0
 37 38  1  0
 38 40  2  0
 21 20  1  0
 34 35  2  0
 35 36  1  0
 20 19  1  0
 11 10  1  0
 44  4  1  0
 21 22  1  1
 18 12  2  0
 41 42  2  0
 15 14  1  0
 32 33  2  0
 38 39  1  0
 14 13  2  0
 16 17  1  0
 13 12  1  0
 21 23  1  0
  6  4  1  0
  4  5  1  1
 18 16  1  0
  6  7  1  0
 16 15  2  0
  4  2  1  0
  6  8  1  0
  2  1  1  0
  9  8  1  0
  2  3  2  0
 34 40  1  0
 44 45  1  0
  9 43  1  0
 19 24  1  0
 40 41  1  0
 41 14  1  0
 43 44  1  0
 25 26  2  0
 15 32  1  0
 26 30  1  0
 32 34  1  0
 30 29  1  0
 18 19  1  0
 26 27  1  0
 12 11  1  0
 29 28  1  0
 28 27  1  0
 31 30  2  0
 24 31  1  6
 24 23  1  0
 24 25  1  0
  9 10  1  0
  6 50  1  6
  8 52  1  0
  8 53  1  0
  9 54  1  6
 44 74  1  6
 11 55  1  6
 20 59  1  0
 20 60  1  0
 19 58  1  6
 13 56  1  0
 36 71  1  0
 37 72  1  0
 35 70  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 39 73  1  0
 17 57  1  0
  5 49  1  0
  7 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 25 64  1  0
 29 69  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
M  END


  Mrv1652306192118333D          

 77 84  0  0  0  0            999 V2000
    4.1860    0.0405    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.5101    4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0862    5.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.3066    4.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7421    3.5120    5.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    1.5355    4.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234    1.3881    5.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2736    3.7918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7652    2.5652    2.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8350    1.3399    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.4320    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0642    0.6951    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1690    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.4794    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.6902    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.1689   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.3125   -1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.4804   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -0.9132   -1.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1800   -0.7317   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2678    0.7909   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7025    1.2747   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    1.1368   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.0911   -2.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507   -0.5095   -3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.4363   -4.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.7170   -6.2666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7626   -0.1216   -6.5674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2547    0.3782   -5.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.2268   -4.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.5595   -3.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -1.4012    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -2.4334   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -0.8671    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299   -1.5467    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689   -1.0539    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870    0.1153    2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    0.7890    2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    1.9279    3.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    0.3024    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    1.0097    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0338    2.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    3.2897    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.6522    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2944    3.6035    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.1392    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -0.3022    4.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5239    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    3.7536    5.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.5274    4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    2.2796    6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.6716    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    3.2127    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    3.2147    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    2.4717   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.0856    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -2.6638   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -1.9482   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.1407    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.1977   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.9777   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    2.3683   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.8625    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.9190   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.7923   -6.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.2294   -6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -0.8908   -6.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.6933   -7.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.8451   -5.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802   -2.4606    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1198   -1.5803    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    0.5036    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    2.3018    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.7341    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    3.8063    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    3.1883    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    4.5728    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0  0  0  0
 11 21  1  0  0  0  0
 37 38  1  0  0  0  0
 38 40  2  0  0  0  0
 21 20  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 20 19  1  0  0  0  0
 11 10  1  0  0  0  0
 44  4  1  0  0  0  0
 21 22  1  1  0  0  0
 18 12  2  0  0  0  0
 41 42  2  0  0  0  0
 15 14  1  0  0  0  0
 32 33  2  0  0  0  0
 38 39  1  0  0  0  0
 14 13  2  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 21 23  1  0  0  0  0
  6  4  1  0  0  0  0
  4  5  1  1  0  0  0
 18 16  1  0  0  0  0
  6  7  1  0  0  0  0
 16 15  2  0  0  0  0
  4  2  1  0  0  0  0
  6  8  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  2  0  0  0  0
 34 40  1  0  0  0  0
 44 45  1  0  0  0  0
  9 43  1  0  0  0  0
 19 24  1  0  0  0  0
 40 41  1  0  0  0  0
 41 14  1  0  0  0  0
 43 44  1  0  0  0  0
 25 26  2  0  0  0  0
 15 32  1  0  0  0  0
 26 30  1  0  0  0  0
 32 34  1  0  0  0  0
 30 29  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 12 11  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 31 30  2  0  0  0  0
 24 31  1  6  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
  9 10  1  0  0  0  0
  6 50  1  6  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  6  0  0  0
 44 74  1  6  0  0  0
 11 55  1  6  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 19 58  1  6  0  0  0
 13 56  1  0  0  0  0
 36 71  1  0  0  0  0
 37 72  1  0  0  0  0
 35 70  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 39 73  1  0  0  0  0
 17 57  1  0  0  0  0
  5 49  1  0  0  0  0
  7 51  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 45 75  1  0  0  0  0
 45 76  1  0  0  0  0
 45 77  1  0  0  0  0
 25 64  1  0  0  0  0
 29 69  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])[C@](O[C@]11N=C2N([H])C([H])([H])C([H])([H])C2=C1[H])(C([H])([H])[H])[C@]4([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,14,19,21-22,29,37-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t14-,19-,21-,22-,29+,31+,32-,33+/m0/s1

> <INCHI_KEY>
IWQFYWITNQDEGF-TYVYDDKCSA-N

> <FORMULA>
C33H32N2O10

> <MOLECULAR_WEIGHT>
616.623

> <EXACT_MASS>
616.205695238

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
63.81353194118555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,16R,17R,19S)-16-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-5',6'-dihydro-4'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2(15),3,6,8,10,13-hexaene-5,12-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.4590439783333324

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.562072251613237

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.942981580754164

> <JCHEM_PKA_STRONGEST_BASIC>
4.35067435734828

> <JCHEM_POLAR_SURFACE_AREA>
184.20999999999998

> <JCHEM_REFRACTIVITY>
157.7427

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,16R,17R,19S)-16-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-5',6'-dihydro-4'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2(15),3,6,8,10,13-hexaene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    4.1860    0.0405    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.5101    4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0862    5.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.3066    4.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7421    3.5120    5.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    1.5355    4.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234    1.3881    5.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2736    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.5652    2.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8350    1.3399    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.4320    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0642    0.6951    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1690    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.4794    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.6902    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.1689   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.3125   -1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.4804   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -0.9132   -1.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1800   -0.7317   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.7909   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7025    1.2747   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    1.1368   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.0911   -2.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507   -0.5095   -3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -0.4363   -4.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.7170   -6.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.1216   -6.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    0.3782   -5.2936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448    0.2268   -4.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.5595   -3.0631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -1.4012    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752   -2.4334   -0.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -0.8671    1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299   -1.5467    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1689   -1.0539    2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9870    0.1153    2.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7686    0.7890    2.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6718    1.9279    3.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    0.3024    2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    1.0097    2.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.0338    2.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    3.2897    2.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.6522    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2944    3.6035    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.1392    3.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -0.3022    4.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.5239    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    3.7536    5.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    0.5274    4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318    2.2796    6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.6716    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    3.2127    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    3.2147    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    2.4717   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.0856    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -2.6638   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -1.9482   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -1.1407    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.1977   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.9777   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    2.3683   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    0.8625    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.9190   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.7923   -6.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.2294   -6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -0.8908   -6.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.6933   -7.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.8451   -5.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2802   -2.4606    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1198   -1.5803    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7934    0.5036    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    2.3018    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299    1.7341    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    3.8063    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    3.1883    3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    4.5728    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 37  2  0
 11 21  1  0
 37 38  1  0
 38 40  2  0
 21 20  1  0
 34 35  2  0
 35 36  1  0
 20 19  1  0
 11 10  1  0
 44  4  1  0
 21 22  1  1
 18 12  2  0
 41 42  2  0
 15 14  1  0
 32 33  2  0
 38 39  1  0
 14 13  2  0
 16 17  1  0
 13 12  1  0
 21 23  1  0
  6  4  1  0
  4  5  1  1
 18 16  1  0
  6  7  1  0
 16 15  2  0
  4  2  1  0
  6  8  1  0
  2  1  1  0
  9  8  1  0
  2  3  2  0
 34 40  1  0
 44 45  1  0
  9 43  1  0
 19 24  1  0
 40 41  1  0
 41 14  1  0
 43 44  1  0
 25 26  2  0
 15 32  1  0
 26 30  1  0
 32 34  1  0
 30 29  1  0
 18 19  1  0
 26 27  1  0
 12 11  1  0
 29 28  1  0
 28 27  1  0
 31 30  2  0
 24 31  1  6
 24 23  1  0
 24 25  1  0
  9 10  1  0
  6 50  1  6
  8 52  1  0
  8 53  1  0
  9 54  1  6
 44 74  1  6
 11 55  1  6
 20 59  1  0
 20 60  1  0
 19 58  1  6
 13 56  1  0
 36 71  1  0
 37 72  1  0
 35 70  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 39 73  1  0
 17 57  1  0
  5 49  1  0
  7 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 75  1  0
 45 76  1  0
 45 77  1  0
 25 64  1  0
 29 69  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.186   0.041   4.586  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.067   1.510   4.895  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.930   2.086   5.568  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.874   2.307   4.337  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.742   3.512   5.126  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.553   1.536   4.484  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.223   1.388   5.870  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.415   2.274   3.792  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.765   2.565   2.338  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.835   1.340   1.609  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.279   1.432   0.284  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.064   0.695   0.326  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.122   1.169   1.114  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.341   0.479   1.168  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.523  -0.690   0.434  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.478  -1.169  -0.369  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.601  -2.313  -1.117  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.257  -0.480  -0.436  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.158  -0.913  -1.399  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.180  -0.732  -0.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.268   0.791  -0.751  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.703   1.275  -0.584  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.850   1.137  -2.095  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.021   0.091  -2.573  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.651  -0.509  -3.785  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.161  -0.436  -4.828  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.350  -0.717  -6.267  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.763  -0.122  -6.567  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.255   0.378  -5.294  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.345   0.227  -4.305  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.352   0.560  -3.063  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.816  -1.401   0.500  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.975  -2.433  -0.146  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.905  -0.867   1.340  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.130  -1.547   1.394  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.169  -1.054   2.184  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.987   0.115   2.921  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.769   0.789   2.867  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.672   1.928   3.621  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.719   0.302   2.076  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.427   1.010   2.015  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.267   2.034   2.674  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.985   3.290   2.237  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.118   2.652   2.850  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.294   3.603   2.635  0.00  0.00           C+0
HETATM   46  H   UNK     0       4.026  -0.139   3.520  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.193  -0.302   4.840  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.464  -0.524   5.180  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.652   3.754   5.402  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.629   0.527   4.062  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.332   2.280   6.263  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.499   1.672   3.860  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.211   3.213   4.322  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.022   3.215   1.939  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.098   2.472  -0.021  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.008   2.086   1.688  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.513  -2.664  -0.999  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.294  -1.948  -1.728  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.222  -1.141   0.316  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.980  -1.198  -1.288  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.316   0.978  -1.443  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.743   2.368  -0.539  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.166   0.863   0.315  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.648  -0.919  -3.789  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.340  -1.792  -6.469  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.412  -0.229  -6.882  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.432  -0.891  -6.965  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.691   0.693  -7.295  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.140   0.845  -5.161  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.280  -2.461   0.821  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.120  -1.580   2.226  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.793   0.504   3.539  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.769   2.302   3.499  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.330   1.734   2.295  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.423   3.806   1.565  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.231   3.188   3.016  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.116   4.573   3.112  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4   44    6    5    2                                             
CONECT    5    4   49                                                       
CONECT    6    4    7    8   50                                             
CONECT    7    6   51                                                       
CONECT    8    6    9   52   53                                             
CONECT    9    8   43   10   54                                             
CONECT   10   11    9                                                       
CONECT   11   21   10   12   55                                             
CONECT   12   18   13   11                                                  
CONECT   13   14   12   56                                                  
CONECT   14   15   13   41                                                  
CONECT   15   14   16   32                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   57                                                       
CONECT   18   12   16   19                                                  
CONECT   19   20   24   18   58                                             
CONECT   20   21   19   59   60                                             
CONECT   21   11   20   22   23                                             
CONECT   22   21   61   62   63                                             
CONECT   23   21   24                                                       
CONECT   24   19   31   23   25                                             
CONECT   25   26   24   64                                                  
CONECT   26   25   30   27                                                  
CONECT   27   26   28   65   66                                             
CONECT   28   29   27   67   68                                             
CONECT   29   30   28   69                                                  
CONECT   30   26   29   31                                                  
CONECT   31   30   24                                                       
CONECT   32   33   15   34                                                  
CONECT   33   32                                                            
CONECT   34   35   40   32                                                  
CONECT   35   34   36   70                                                  
CONECT   36   37   35   71                                                  
CONECT   37   36   38   72                                                  
CONECT   38   37   40   39                                                  
CONECT   39   38   73                                                       
CONECT   40   38   34   41                                                  
CONECT   41   42   40   14                                                  
CONECT   42   41                                                            
CONECT   43    9   44                                                       
CONECT   44    4   45   43   74                                             
CONECT   45   44   75   76   77                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   45                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
    4.1860    0.0405    4.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    1.5101    4.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    2.0862    5.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.3066    4.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7421    3.5120    5.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    1.5355    4.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2234    1.3881    5.8704 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.2736    3.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    2.5652    2.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8350    1.3399    1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    1.4320    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0642    0.6951    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    1.1690    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.4794    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -0.6902    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -1.1689   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.3125   -1.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -0.4804   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -0.9132   -1.3986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1800   -0.7317   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.7909   -0.7510 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7025    1.2747   -0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    1.1368   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.0911   -2.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6507   -0.5095   -3.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2674    2.0338    2.6736 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1175    2.6522    2.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2944    3.6035    2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4640   -0.5239    5.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3318    2.2796    6.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.6716    3.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    3.2127    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2222   -1.1407    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.1977   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6475   -0.9190   -3.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -1.7923   -6.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -0.2294   -6.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -0.8908   -6.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    0.6933   -7.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2802   -2.4606    0.8210 H   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

C₃₃H₃₂N₂O₁₀

Average Mass

616.6230 Da

Monoisotopic Mass

616.20570 Da

IUPAC Name

(1S,16R,17R,19S)-16-{[(2S,4S,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-5',6'-dihydro-4'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2(15),3,6,8,10,13-hexaene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C3=C([H])C4=C(C(O[H])=C3C(=O)C2=C([H])C([H])=C1[H])[C@]1([H])C([H])([H])[C@](O[C@]11N=C2N([H])C([H])([H])C([H])([H])C2=C1[H])(C([H])([H])[H])[C@]4([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]

InChI Identifier

InChI=1S/C33H32N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,14,19,21-22,29,37-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t14-,19-,21-,22-,29+,31+,32-,33+/m0/s1

InChI Key

IWQFYWITNQDEGF-TYVYDDKCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Micromonospora sp. TP-A-0468	JEOL database	Igarashi, Y., et al, J. Antibiotics 55, 134 (2002)

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	2.37	ALOGPS
logP	3.46	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.74 m³·mol⁻¹	ChemAxon
Polarizability	63.81 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9268467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11093323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Igarashi, Y., et al. (2002). Igarashi, Y., et al, J. Antibiotics 55, 134 (2002). J. Antibiotics.

Showing NP-Card for Kosinostatin, Quinocycline B (NP0024082)

MOL for NP0024082 (Kosinostatin, Quinocycline B)

3D MOL for NP0024082 (Kosinostatin, Quinocycline B)

3D SDF for NP0024082 (Kosinostatin, Quinocycline B)

3D-SDF for NP0024082 (Kosinostatin, Quinocycline B)

PDB for NP0024082 (Kosinostatin, Quinocycline B)

3D PDB for NP0024082 (Kosinostatin, Quinocycline B)

SMILES for NP0024082 (Kosinostatin, Quinocycline B)

INCHI for NP0024082 (Kosinostatin, Quinocycline B)

Structure for NP0024082 (Kosinostatin, Quinocycline B)

3D Structure for NP0024082 (Kosinostatin, Quinocycline B)