NP-MRD: Showing NP-Card for Spectomycin B1 (NP0022525)

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Record Information

Version

2.0

Created at

2021-01-06 07:41:56 UTC

Updated at

2021-07-15 17:39:17 UTC

NP-MRD ID

NP0022525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spectomycin B1

Provided By

NPAtlas

Description

Spectomycin B1 is found in Streptomyces spectabilis. Spectomycin B1 was first documented in 1994 (PMID: 7844036). Based on a literature review a small amount of articles have been published on Spectomycin B1 (PMID: 33899119) (PMID: 31914270) (PMID: 24143955).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

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M  END

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    8.2778    2.8280    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.3154    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299   -0.0592    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   -0.1476    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919    1.4581    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -0.0855    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.2940    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    1.7109   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.8719   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.6747   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -0.7869   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.4766   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.2744   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -2.5557   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3348   -1.2001   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8846   -2.7963   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6087   -2.3076    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8885   -0.9373   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4812   -0.6640    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -1.9212    2.0532 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
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 35 36  1  0
 36 37  2  0
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 34 39  1  0
 39 40  1  0
 14 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  1
 50  8  1  0
 46  9  1  0
 43 11  1  0
 25 15  1  0
 24 18  1  0
 33 20  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  7 57  1  0
  8 58  1  1
 10 59  1  0
 12 60  1  0
 13 61  1  0
 16 62  1  0
 17 63  1  0
 19 64  1  0
 23 65  1  0
 26 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  1
 35 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 42 79  1  0
 45 80  1  0
 49 81  1  0
 49 82  1  0
 51 83  1  0
 51 84  1  0
 51 85  1  0
 52 86  1  0
M  END


  Mrv1652307042108083D          

 86 91  0  0  0  0            999 V2000
   -9.8532    2.0797    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    2.0525    0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829    1.2512    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436    1.7460   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349    3.0051   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9631    3.7942   -1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    3.4207   -2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.0352    0.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6138   -0.2795    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.2753    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.0076    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.5717    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.3222    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.4521    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.6613    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.8974    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7130   -2.0843    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.0040    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244   -1.1929    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -0.1181    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    1.1547    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    1.3303    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    2.5881    0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    0.2598    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    0.4590    0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.6702    0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    2.2595    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    3.3486    0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    2.0696    1.4888 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9793    0.6468    1.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4669    0.4845    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    0.0685    2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576   -0.2331    0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7489   -0.1672   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    0.8760   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912    0.9786   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    2.0727   -3.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215    0.0306   -3.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -1.2328   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -1.5290   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -1.0108   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.7654   -1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7742    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.3194   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -2.0944   -1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -1.0616   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.5718   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -1.8708   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.7175   -1.0697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7880   -1.2732    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2340   -1.2679    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -2.2916    1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0603    2.1760   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9089    1.1709   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    3.6507   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7755    1.1882    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7219   -2.7948    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -3.0989    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -2.1802    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    3.4079    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.5802    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    2.8280    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.3154    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299   -0.0592    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   -0.1476    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919    1.4581    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -0.0855    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.2940    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    1.7109   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.8719   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.6747   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -0.7869   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.4766   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.2744   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -2.5557   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3348   -1.2001   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8846   -2.7963   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6087   -2.3076    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8885   -0.9373   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4812   -0.6640    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -1.9212    2.0532 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
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  5  7  1  0  0  0  0
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 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 52  1  1  0  0  0
 50  8  1  0  0  0  0
 46  9  1  0  0  0  0
 43 11  1  0  0  0  0
 25 15  1  0  0  0  0
 24 18  1  0  0  0  0
 33 20  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  1  0  0  0
 10 59  1  0  0  0  0
 12 60  1  0  0  0  0
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 19 64  1  0  0  0  0
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 31 70  1  0  0  0  0
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 32 72  1  0  0  0  0
 33 73  1  1  0  0  0
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 40 78  1  0  0  0  0
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 49 82  1  0  0  0  0
 51 83  1  0  0  0  0
 51 84  1  0  0  0  0
 51 85  1  0  0  0  0
 52 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/OC([H])([H])[H])[C@]1([H])C2=C([H])C3=C([H])C([H])=C(C(O[H])=C3C(O[H])=C2C(=O)C([H])([H])[C@]1(O[H])C([H])([H])[H])C1=C([H])C([H])=C2C([H])=C3C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])C(\OC([H])([H])[H])=C(/[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)/b23-11-,24-12-/t31-,32-,37+,38+/m0/s1

> <INCHI_KEY>
ORXVKHNPIHZPEJ-UHFFFAOYSA-N

> <FORMULA>
C38H34O14

> <MOLECULAR_WEIGHT>
714.676

> <EXACT_MASS>
714.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.46996653012067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(5R,5'R,6R,6'R)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.919095588666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.273704686282819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6718063346947942

> <JCHEM_PKA_STRONGEST_BASIC>
-5.788130520272802

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999996

> <JCHEM_REFRACTIVITY>
187.12500000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(5R,5'R,6R,6'R)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,7H,7'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
   -9.8532    2.0797    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5230    2.0525    0.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2413    3.4207   -2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6138   -0.2795    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    0.2753    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627    0.0076    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.5717    2.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033    0.3222    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -0.4521    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9248    1.3303    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    2.5881    0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5326    2.0696    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9793    0.6468    1.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4669    0.4845    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    0.0685    2.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7489   -0.1672   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    0.8760   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8912    0.9786   -2.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4751    2.0727   -3.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8215    0.0306   -3.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -1.2328   -1.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -1.5290   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -1.0108   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.7654   -1.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206   -0.7742    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8676   -1.3194   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -2.0944   -1.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -1.0616   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -1.5718   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8923   -1.8708   -2.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6422   -1.7175   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -1.2732    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2340   -1.2679    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1998   -2.2916    1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0603    2.1760   -0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4257    1.2322    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3285    3.0115    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089    1.1709   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7054    3.6507   -3.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165    0.1021    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    0.8910    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    1.1882    2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    0.7541    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.7948    0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192   -3.0989    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008   -2.1802    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    3.4079    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.5802    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    2.8280    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.3154    2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9299   -0.0592    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198   -0.1476    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919    1.4581    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -0.0855    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -1.2940    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    1.7109   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.8719   -3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -1.6747   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -0.7869   -3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.4766   -3.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.2744   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487   -2.5557   -2.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3348   -1.2001   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8846   -2.7963   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6087   -2.3076    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8885   -0.9373   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4812   -0.6640    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -1.9212    2.0532 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
 18 19  1  0
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 20 21  1  0
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 22 23  1  0
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 24 25  2  0
 25 26  1  0
 21 27  1  0
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 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
 39 40  1  0
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  1 53  1  0
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 33 73  1  1
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 51 84  1  0
 51 85  1  0
 52 86  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      -9.853   2.080   0.200  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.523   2.053   0.509  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.483   1.251   0.131  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.744   1.746  -0.907  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.035   3.005  -1.542  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.963   3.794  -1.228  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.241   3.421  -2.602  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.083  -0.035   0.705  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.614  -0.280   0.476  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.695   0.275   1.376  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.363   0.008   1.173  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.455   0.572   2.068  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.103   0.322   1.881  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.639  -0.452   0.855  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.812  -0.661   0.739  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.353  -1.897   0.568  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.713  -2.084   0.479  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.565  -1.004   0.563  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -1.193   0.468  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.788  -0.118   0.544  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.267   1.155   0.719  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.925   1.330   0.812  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.430   2.588   0.986  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.021   0.260   0.736  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.664   0.459   0.826  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.107   1.670   0.993  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.221   2.260   0.810  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.913   3.349   0.310  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.533   2.070   1.489  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.979   0.647   1.429  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.467   0.485   1.212  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.694   0.069   2.702  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.258  -0.233   0.447  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.749  -0.167  -0.939  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.390   0.876  -1.445  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.891   0.979  -2.792  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.475   2.073  -3.121  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.822   0.031  -3.781  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.546  -1.233  -1.787  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.492  -1.529  -2.623  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.554  -1.011  -0.033  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.069  -1.765  -1.028  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.921  -0.774   0.134  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.868  -1.319  -0.756  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.444  -2.094  -1.782  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.220  -1.062  -0.574  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.229  -1.572  -1.513  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.892  -1.871  -2.658  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.642  -1.718  -1.070  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.788  -1.273   0.368  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.234  -1.268   0.732  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.200  -2.292   1.177  0.00  0.00           O+0
HETATM   53  H   UNK     0     -10.060   2.176  -0.906  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.426   1.232   0.581  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.329   3.011   0.688  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.909   1.171  -1.240  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.705   3.651  -3.487  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.216   0.102   1.836  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.070   0.891   2.191  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.776   1.188   2.892  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.379   0.754   2.568  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.722  -2.795   0.496  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.119  -3.099   0.342  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.301  -2.180   0.335  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.942   3.408   1.078  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.307   2.580   1.089  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.278   2.828   1.201  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.313   2.315   2.580  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.930  -0.059   2.086  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.720  -0.148   0.336  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.992   1.458   1.068  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.700  -0.086   2.755  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.490  -1.294   0.814  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.543   1.711  -0.787  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.279  -0.872  -3.583  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.500  -1.675  -2.174  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.334  -0.787  -3.450  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.742  -2.477  -3.164  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.339  -2.274  -1.772  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.949  -2.556  -2.457  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.335  -1.200  -1.759  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.885  -2.796  -1.108  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.609  -2.308   0.973  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.889  -0.937  -0.112  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.481  -0.664   1.605  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.002  -1.921   2.053  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5   57                                                       
CONECT    8    3    9   50   58                                             
CONECT    9    8   10   46                                                  
CONECT   10    9   11   59                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   60                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   63                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   64                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   65                                                       
CONECT   24   22   25   18                                                  
CONECT   25   24   26   15                                                  
CONECT   26   25   66                                                       
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   67   68                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   72                                                       
CONECT   33   30   34   20   73                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36   74                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   75                                                       
CONECT   39   34   40                                                       
CONECT   40   39   76   77   78                                             
CONECT   41   14   42   43                                                  
CONECT   42   41   79                                                       
CONECT   43   41   44   11                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   80                                                       
CONECT   46   44   47    9                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   81   82                                             
CONECT   50   49   51   52    8                                             
CONECT   51   50   83   84   85                                             
CONECT   52   50   86                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   42                                                            
CONECT   80   45                                                            
CONECT   81   49                                                            
CONECT   82   49                                                            
CONECT   83   51                                                            
CONECT   84   51                                                            
CONECT   85   51                                                            
CONECT   86   52                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
   -9.8532    2.0797    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0349    3.0051   -1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[5'-(2-Carboxy-1-methoxyeth-1-en-1-yl)-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoate	Generator

Chemical Formula

C₃₈H₃₄O₁₄

Average Mass

714.6760 Da

Monoisotopic Mass

714.19486 Da

IUPAC Name

(2Z)-3-[(5R,5'R,6R,6'R)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

Traditional Name

(2Z)-3-[(5R,5'R,6R,6'R)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,7H,7'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC(=CC(O)=O)C1C2=C(C(=O)CC1(C)O)C(O)=C1C(O)=C(C=CC1=C2)C1=C(O)C2=C(O)C3=C(C=C2C=C1)C(C(OC)=CC(O)=O)C(C)(O)CC3=O

InChI Identifier

InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)

InChI Key

ORXVKHNPIHZPEJ-UHFFFAOYSA-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 spectabilis	NPAtlas	7844036

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	3.24	ALOGPS
logP	2.92	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	187.12 m³·mol⁻¹	ChemAxon
Polarizability	73.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017125

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Staley AL, Rinehart KL: Spectomycins, new antibacterial compounds produced by Streptomyces spectabilis: isolation, structures, and biosynthesis. J Antibiot (Tokyo). 1994 Dec;47(12):1425-33. doi: 10.7164/antibiotics.47.1425. [PubMed:7844036 ]
Liu H, Bian X, Xu M, Ma X, Zhang C, Jiang J, Fu J, Liu X: HIF1alpha protein SUMOylation is an important protective mechanism of action of hypothermia in hypoxic cardiomyocytes. Mol Med Rep. 2021 Jun;23(6). pii: 476. doi: 10.3892/mmr.2021.12115. Epub 2021 Apr 26. [PubMed:33899119 ]
Ren Q, Zhang CY, Ma XF, Cheng RZ, Bian XY, Xiao XL, Liu XZ, Zhou HF: [Spectomycin B1 induces VEGFR2 de-SUMO modification to inhibit angiogenesis in nasopharyngeal carcinoma]. Lin Chung Er Bi Yan Hou Tou Jing Wai Ke Za Zhi. 2019 Dec;33(12):1181-1184. doi: 10.13201/j.issn.1001-1781.2019.12.016. [PubMed:31914270 ]
Hirohama M, Kumar A, Fukuda I, Matsuoka S, Igarashi Y, Saitoh H, Takagi M, Shin-ya K, Honda K, Kondoh Y, Saito T, Nakao Y, Osada H, Zhang KY, Yoshida M, Ito A: Spectomycin B1 as a novel SUMOylation inhibitor that directly binds to SUMO E2. ACS Chem Biol. 2013 Dec 20;8(12):2635-42. doi: 10.1021/cb400630z. Epub 2013 Oct 21. [PubMed:24143955 ]

Showing NP-Card for Spectomycin B1 (NP0022525)

MOL for NP0022525 (Spectomycin B1)

3D MOL for NP0022525 (Spectomycin B1)

3D SDF for NP0022525 (Spectomycin B1)

3D-SDF for NP0022525 (Spectomycin B1)

PDB for NP0022525 (Spectomycin B1)

3D PDB for NP0022525 (Spectomycin B1)

SMILES for NP0022525 (Spectomycin B1)

INCHI for NP0022525 (Spectomycin B1)

Structure for NP0022525 (Spectomycin B1)

3D Structure for NP0022525 (Spectomycin B1)