NP-MRD: Showing NP-Card for Novobiocin (NP0023821)

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Record Information

Version

1.0

Created at

2021-01-06 08:51:42 UTC

Updated at

2021-07-15 17:42:47 UTC

NP-MRD ID

NP0023821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Novobiocin

Provided By

NPAtlas

Description

Novobiocin is found in Actinoalloteichus cyanogriseus, Apis cerana, Nocardiopsis gilva, Streptomyces albidoflavus, Streptomyces coelicolor and Streptomyces niveus. It was first documented in 1998 (PMID: 9727394). Based on a literature review very few articles have been published on ZINC17611745.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108213D          

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M  END

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   -2.3101    1.6484    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.1149    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.4701   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    0.9416   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -0.1393   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368    0.1256   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305   -1.5603   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28 34  2  0
 19 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 11 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 42  3  1  0
 39 13  1  0
 38 16  1  0
 34 23  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  4 49  1  1
  7 50  1  0
  7 51  1  0
  9 52  1  6
 10 53  1  0
 11 54  1  6
 14 55  1  0
 15 56  1  0
 18 57  1  0
 20 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
M  END


  Mrv1652307042108213D          

 80 83  0  0  0  0            999 V2000
   -9.9949   -1.4390    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8710   -0.6232    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -1.3220    0.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7777   -1.5622    1.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3052    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530    0.2069    2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    1.4671    3.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.5534    3.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -2.4711    0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8714   -2.9927    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7362   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7930   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.7197   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.6870   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.5806   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.5164   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.4170   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.3650   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.7131    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.8467   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.5067   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.9747   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.6589   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    2.0983   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.2508   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    1.9742   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1322   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    1.5359   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    1.2136    0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1706   -0.0700    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732   -0.2579    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799   -1.6144    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3832    0.9014    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.3797   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.6555    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.6508    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.5434    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.4950    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3502    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4605    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -1.2148   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -0.6631   -1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7729    0.7894   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -0.5518   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2022   -1.7961   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9180   -0.9584    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7814   -2.3900    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -2.3635   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -2.0571    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.7189    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    2.1725    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -3.3354    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -3.7268    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.5405   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -2.5743   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.3588   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.1987   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.4431    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.3194   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    2.5933   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    2.4553   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659    2.0756    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    1.1924    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418   -0.9519    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797   -1.5238    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.1623    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -2.2211   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    0.5375    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.6003    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6134    1.4125    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.0286    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.2691    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.3897    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6484    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.1149    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.4701   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    0.9416   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -0.1393   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368    0.1256   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305   -1.5603   -2.6550 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  3  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  2  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 42  3  1  0  0  0  0
 39 13  1  0  0  0  0
 38 16  1  0  0  0  0
 34 23  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  6  0  0  0
  4 49  1  1  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  6  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 18 57  1  0  0  0  0
 20 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 40 72  1  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 43 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@]3([H])O[H])C(=C2OC1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26+,29+/m0/s1

> <INCHI_KEY>
YJQPYGGHQPGBLI-ONJQCEQUSA-N

> <FORMULA>
C31H36N2O11

> <MOLECULAR_WEIGHT>
612.632

> <EXACT_MASS>
612.231909987

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.90374833904022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.263811165999999

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.244078294568256

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.509238237849406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.925604145689879

> <JCHEM_POLAR_SURFACE_AREA>
196.09999999999997

> <JCHEM_REFRACTIVITY>
158.24420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5S,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -9.9949   -1.4390    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8710   -0.6232    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -1.3220    0.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7777   -1.5622    1.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3052    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530    0.2069    2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    1.4671    3.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.5534    3.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -2.4711    0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8714   -2.9927    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7362   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7930   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.7197   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.6870   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.5806   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.5164   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.4170   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.3650   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.7131    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.8467   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.5067   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.9747   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.6589   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    2.0983   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.2508   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    1.9742   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1322   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    1.5359   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    1.2136    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -0.0700    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732   -0.2579    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799   -1.6144    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3832    0.9014    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.3797   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.6555    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.6508    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.5434    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.4950    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3502    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4605    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -1.2148   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -0.6631   -1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7729    0.7894   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -0.5518   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2022   -1.7961   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9180   -0.9584    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7814   -2.3900    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -2.3635   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -2.0571    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.7189    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    2.1725    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -3.3354    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -3.7268    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.5405   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -2.5743   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.3588   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.1987   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.4431    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.3194   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    2.5933   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    2.4553   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659    2.0756    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    1.1924    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418   -0.9519    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797   -1.5238    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.1623    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -2.2211   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    0.5375    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.6003    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6134    1.4125    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.0286    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.2691    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.3897    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6484    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.1149    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.4701   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    0.9416   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -0.1393   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368    0.1256   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305   -1.5603   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 28 34  2  0
 19 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 11 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 42  3  1  0
 39 13  1  0
 38 16  1  0
 34 23  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  6
  4 49  1  1
  7 50  1  0
  7 51  1  0
  9 52  1  6
 10 53  1  0
 11 54  1  6
 14 55  1  0
 15 56  1  0
 18 57  1  0
 20 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 32 65  1  0
 32 66  1  0
 32 67  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.995  -1.439   0.388  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.871  -0.623   0.462  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.771  -1.322   0.033  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.778  -1.562   1.173  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.297  -0.305   1.577  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.553   0.207   2.859  0.00  0.00           C+0
HETATM    7  N   UNK     0      -6.078   1.467   3.278  0.00  0.00           N+0
HETATM    8  O   UNK     0      -7.242  -0.553   3.598  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.725  -2.471   0.595  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.871  -2.993   1.530  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.020  -1.736  -0.519  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.109  -0.793  -0.082  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.765  -0.720  -0.195  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.041  -1.687  -0.829  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.664  -1.581  -0.928  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.010  -0.516  -0.398  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.375  -0.417  -0.501  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.132  -1.365  -1.128  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.948   0.713   0.075  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.363   0.847  -0.012  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.941   1.507  -1.109  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.200   1.975  -2.010  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.406   1.659  -1.219  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.969   2.098  -2.396  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.317   2.251  -2.511  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.187   1.974  -1.459  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.558   2.132  -1.586  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.619   1.536  -0.286  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.476   1.214   0.910  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.171  -0.070   0.766  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.473  -0.258   0.799  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.080  -1.614   0.639  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.383   0.901   1.004  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.239   1.380  -0.168  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.189   1.656   0.699  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.815   2.651   1.193  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.107   1.543   0.786  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.702   0.495   0.258  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.087   0.350   0.336  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.811   1.460   1.057  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.852  -1.215  -1.457  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.032  -0.663  -1.086  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.773   0.789  -0.655  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.016  -0.552  -2.247  0.00  0.00           C+0
HETATM   45  H   UNK     0     -10.202  -1.796  -0.662  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.918  -0.958   0.739  0.00  0.00           H+0
HETATM   47  H   UNK     0      -9.781  -2.390   0.949  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.089  -2.364  -0.264  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.357  -2.057   1.984  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.078   1.719   3.161  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.710   2.172   3.714  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.285  -3.335   0.142  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.341  -3.727   1.992  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.417  -2.541  -1.060  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.458  -2.574  -1.287  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.085  -2.359  -1.438  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.874  -2.199  -1.572  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.927   0.443   0.747  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.331   2.319  -3.227  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.803   2.593  -3.417  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.941   2.455  -2.464  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.166   2.076   1.070  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.824   1.192   1.797  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.542  -0.952   0.616  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.080  -1.524   0.173  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.097  -2.162   1.599  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.462  -2.221  -0.054  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.354   0.538   1.444  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.994   1.600   1.797  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.613   1.413   0.069  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.813   1.029   0.785  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.880   1.269   1.142  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.668   2.390   0.440  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.310   1.648   2.036  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.447   1.115   0.144  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.894   1.470  -1.551  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.724   0.942  -0.333  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.980  -0.139  -1.885  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.637   0.126  -3.032  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.230  -1.560  -2.655  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   42   48                                             
CONECT    4    3    5    9   49                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6   50   51                                                  
CONECT    8    6                                                            
CONECT    9    4   10   11   52                                             
CONECT   10    9   53                                                       
CONECT   11    9   12   41   54                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   57                                                       
CONECT   19   17   20   35                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24   26   60                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   61                                                       
CONECT   28   26   29   34                                                  
CONECT   29   28   30   62   63                                             
CONECT   30   29   31   64                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   65   66   67                                             
CONECT   33   31   68   69   70                                             
CONECT   34   28   23   71                                                  
CONECT   35   19   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   16                                                  
CONECT   39   38   40   13                                                  
CONECT   40   39   72   73   74                                             
CONECT   41   11   42                                                       
CONECT   42   41   43   44    3                                             
CONECT   43   42   75   76   77                                             
CONECT   44   42   78   79   80                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   40                                                            
CONECT   73   40                                                            
CONECT   74   40                                                            
CONECT   75   43                                                            
CONECT   76   43                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   44                                                            
CONECT   80   44                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -9.9949   -1.4390    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8710   -0.6232    0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7707   -1.3220    0.0331 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7777   -1.5622    1.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2970   -0.3052    1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530    0.2069    2.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783    1.4671    3.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420   -0.5534    3.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249   -2.4711    0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8714   -2.9927    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7362   -0.5193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7930   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.7197   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.6870   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -1.5806   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -0.5164   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.4170   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.3650   -1.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    0.7131    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.8467   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    1.5067   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    1.9747   -2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063    1.6589   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    2.0983   -2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.2508   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1870    1.9742   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1322   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6194    1.5359   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    1.2136    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1706   -0.0700    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732   -0.2579    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0799   -1.6144    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3832    0.9014    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.3797   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.6555    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    2.6508    1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    1.5434    0.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.4950    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3502    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    1.4605    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521   -1.2148   -1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0322   -0.6631   -1.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7729    0.7894   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -0.5518   -2.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2022   -1.7961   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9180   -0.9584    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7814   -2.3900    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0886   -2.3635   -0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3575   -2.0571    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    1.7189    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    2.1725    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -3.3354    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -3.7268    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166   -2.5405   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -2.5743   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.3588   -1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.1987   -1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.4431    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    2.3194   -3.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    2.5933   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9413    2.4553   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1659    2.0756    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8243    1.1924    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5418   -0.9519    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0797   -1.5238    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0968   -2.1623    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -2.2211   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    0.5375    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.6003    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6134    1.4125    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    1.0286    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.2691    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.3897    0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6484    2.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475    1.1149    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.4701   -1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    0.9416   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9802   -0.1393   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6368    0.1256   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2305   -1.5603   -2.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
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 44 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
{[(3R,4R,5S,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₁H₃₆N₂O₁₁

Average Mass

612.6320 Da

Monoisotopic Mass

612.23191 Da

IUPAC Name

(3R,4R,5S,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

Traditional Name

(3R,4R,5S,6R)-5-hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)OC1(C)C

InChI Identifier

InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26+,29+/m0/s1

InChI Key

YJQPYGGHQPGBLI-ONJQCEQUSA-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
Actinoalloteichus cyanogriseus	LOTUS Database	35616633
Apis cerana	LOTUS Database	35616633
Nocardiopsis gilva	LOTUS Database	35616633
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces coelicolor	LOTUS Database	35616633
Streptomyces niveus	NPAtlas	9727394

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	3.07	ALOGPS
logP	3.26	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	5.51	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.24 m³·mol⁻¹	ChemAxon
Polarizability	64.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020579

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124364481

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Orihara N, Kuzuyama T, Takahashi S, Furihata K, Seto H: Studies on the biosynthesis of terpenoid compounds produced by actinomycetes. 3. Biosynthesis of the isoprenoid side chain of novobiocin via the non-mevalonate pathway in Streptomyces niveus. J Antibiot (Tokyo). 1998 Jul;51(7):676-8. doi: 10.7164/antibiotics.51.676. [PubMed:9727394 ]

Showing NP-Card for Novobiocin (NP0023821)

MOL for NP0023821 (Novobiocin)

3D MOL for NP0023821 (Novobiocin)

3D SDF for NP0023821 (Novobiocin)

3D-SDF for NP0023821 (Novobiocin)

PDB for NP0023821 (Novobiocin)

3D PDB for NP0023821 (Novobiocin)

SMILES for NP0023821 (Novobiocin)

INCHI for NP0023821 (Novobiocin)

Structure for NP0023821 (Novobiocin)

3D Structure for NP0023821 (Novobiocin)