NP-MRD: Showing NP-Card for (1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione (NP0270999)

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Record Information

Version

2.0

Created at

2022-09-08 17:08:16 UTC

Updated at

2022-09-08 17:08:16 UTC

NP-MRD ID

NP0270999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione

Description

(1'S,2'R,3'R,4'R,5'R)-decilorene B belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on (1'S,2'R,3'R,4'R,5'R)-decilorene B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219082D          

 35 40  0  0  1  0            999 V2000
    8.4703    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1074   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297   -1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5763   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    1.6516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7632    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2781    1.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7060    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END

     RDKit          3D

 60 65  0  0  0  0  0  0  0  0999 V2000
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    7.7507   -0.8963   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8479   -0.0355   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.1670    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.0004    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.3645    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -0.5202    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.5519    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    0.7335    3.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.7407    1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.1010    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956    1.2600    2.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.0697    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605    0.7053    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.5419    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039    0.1552   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386   -0.0124   -1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.5144   -1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    0.3397   -0.9741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0547    1.6259   -0.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    1.3234    0.8857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6008    2.5945    1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    0.2659    0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9533   -0.8820    1.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8717    0.0615   -0.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6751   -1.0579   -0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -1.2186   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1792    0.8807   -2.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295   -0.9552    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839   -2.1291   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7882   -0.3515   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539   -1.3838   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -1.0931   -3.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -0.5575   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    0.1596    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591   -0.3627    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207    1.2595    3.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.5421    3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.5155   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516    2.4028    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    3.1576    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    3.2051    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    0.7122    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -0.8346    2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    0.9845   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9292   -2.4253    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0
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 16 44  1  0
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 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  1
 29 51  1  0
M  END


  Mrv1652309082219082D          

 35 40  0  0  1  0            999 V2000
    8.4703    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    1.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2134   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3283    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7632    0.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590   -1.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330    0.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -0.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    1.0075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2781    1.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    1.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7060    2.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0270999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@@H]1[C@@H](O)[C@H]2OC3=C4C(=O)C5=C(O)C6=CC=C(C)C=C6C=C5C(=O)C4=CC=C3[C@@](C)(O2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H25NO7/c1-11-5-6-13-12(9-11)10-15-17(21(13)30)22(31)18-14(20(15)29)7-8-16-24(18)34-26-23(32)19(28(3)4)25(33)27(16,2)35-26/h5-10,19,23,25-26,30,32-33H,1-4H3/t19-,23-,25-,26+,27-/m1/s1

> <INCHI_KEY>
XLECZCSIGXLRMK-GQTURSPNSA-N

> <FORMULA>
C27H25NO7

> <MOLECULAR_WEIGHT>
475.497

> <EXACT_MASS>
475.163102149

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
57.0001740031506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,21S,22R,23S,24R)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7(16),8,10,12,14-octaene-6,17-dione

> <JCHEM_LOGP>
3.3701731768670062

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.5943162984012

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.93164125686472

> <JCHEM_PKA_STRONGEST_BASIC>
6.754874378004608

> <JCHEM_POLAR_SURFACE_AREA>
116.53000000000002

> <JCHEM_REFRACTIVITY>
127.37589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,21S,22R,23S,24R)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7(16),8,10,12,14-octaene-6,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.811   0.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.308   1.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.845   2.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.341   2.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.301   1.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.797   2.107   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.334   3.576   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.757   0.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.220  -0.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.723  -0.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.764   0.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.267  -0.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.179  -1.632   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.642  -3.101   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.676  -1.298   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.635  -2.434   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.132  -2.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.669  -0.631   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.709   0.504   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.213   0.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.253   1.306   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.790   2.774   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.642   2.042   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.507   3.083   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.291   1.020   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.130  -0.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.603  -2.146   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.995   0.342   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.401  -0.309   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.928   1.881   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.519   2.407   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.699   1.418   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.786   3.924   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.969   3.016   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.318   4.412   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11    2                                                       
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20    8   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   24   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₅NO₇

Average Mass

475.4970 Da

Monoisotopic Mass

475.16310 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)[C@@H]1[C@@H](O)[C@H]2OC3=C4C(=O)C5=C(O)C6=CC=C(C)C=C6C=C5C(=O)C4=CC=C3[C@@](C)(O2)[C@@H]1O

InChI Identifier

InChI=1S/C27H25NO7/c1-11-5-6-13-12(9-11)10-15-17(21(13)30)22(31)18-14(20(15)29)7-8-16-24(18)34-26-23(32)19(28(3)4)25(33)27(16,2)35-26/h5-10,19,23,25-26,30,32-33H,1-4H3/t19-,23-,25-,26+,27-/m1/s1

InChI Key

XLECZCSIGXLRMK-GQTURSPNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
1-naphthol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Amino saccharide
Oxane
Monosaccharide
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

71360639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione (NP0270999)

MOL for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

3D MOL for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

3D SDF for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

3D-SDF for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

PDB for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

3D PDB for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

SMILES for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

INCHI for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

Structure for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)

3D Structure for NP0270999 ((1r,21s,22r,23s,24r)-23-(dimethylamino)-15,22,24-trihydroxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]pentacosa-2,4,7(16),8,10,12,14,18-octaene-6,17-dione)