NP-MRD: Showing NP-Card for 9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione (NP0164660)

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Record Information

Version

2.0

Created at

2022-09-02 23:35:23 UTC

Updated at

2022-09-02 23:35:23 UTC

NP-MRD ID

NP0164660

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione

Description

9-Chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]Tetracosa-7,16(21),17,19-tetraene-2,24-dione belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione is found in Penicillium janthinellum. Based on a literature review very few articles have been published on 9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]Tetracosa-7,16(21),17,19-tetraene-2,24-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201352D          

 34 39  0  0  0  0            999 V2000
   12.7677    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2842    0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170   -0.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6920   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6244   -1.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716    0.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    2.1826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    1.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    1.7547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9863    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    0.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 17 24  1  0  0  0  0
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  6 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
    6.2840    2.7790   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6809    1.5406   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652    1.1691   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    2.0232    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    1.6293    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    0.4130    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -0.4075    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -0.0542   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -0.9210   -1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903   -1.8710   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   -1.5946    0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -1.2387    0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0503   -0.4676   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.0944   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.3804   -0.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    0.4417   -1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.8946   -0.7154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7633    1.9446   -1.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0441    3.1339   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709    2.2298   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    1.4046   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.1186   -0.0091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2771    0.1375    1.7741 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.2965   -0.6078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3856   -0.7182   -1.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161   -1.3677    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -1.1518    0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1737    0.7923    2.2332 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3566   -2.4521    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782   -3.5591    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7161   -3.4866    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    3.5645   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1577    2.9596   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    2.9939    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    2.2650    2.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -1.4500   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4253   -2.7727   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.1882   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.3285    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    1.6875   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    3.1415   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.1908   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9293    1.7212   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248   -0.6377   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -0.3111   -2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980   -1.5576    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -2.3232   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 30  1  0
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 17 43  1  1
 10 40  1  0
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 34 53  1  0
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 34 55  1  0
M  END


  Mrv1652309032201352D          

 34 39  0  0  0  0            999 V2000
   12.7677    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2842    0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1264    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3058    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1593   -0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9799   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3170   -0.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376   -1.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220   -0.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6904    2.1826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2110    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204    1.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7070    1.7547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807    1.5395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9863    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092    1.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0790    0.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164660

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3SSC45CC6(O)C(Cl)C=CC(O)C6ON4C(=O)C3(OC2=C1OC)N(C)C5=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O8S2/c1-23-17(26)20-8-19(28)12(22)7-5-10(25)15(19)32-24(20)18(27)21(23)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,25,28H,8H2,1-3H3

> <INCHI_KEY>
HFWZFFCNOVVKQT-UHFFFAOYSA-N

> <FORMULA>
C21H21ClN2O8S2

> <MOLECULAR_WEIGHT>
528.98

> <EXACT_MASS>
528.0427857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
49.98569319844584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{16,21}]tetracosa-7,16,18,20-tetraene-2,24-dione

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.027214266333334

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.797781308682993

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55296966725533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3845645217912086

> <JCHEM_POLAR_SURFACE_AREA>
118.00000000000001

> <JCHEM_REFRACTIVITY>
122.69409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{16,21}]tetracosa-7,16,18,20-tetraene-2,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      23.833   1.931   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      22.930   0.683   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.399   0.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.769   2.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.237   2.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.335   1.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.964  -0.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.496  -0.407   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.125  -1.813   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      22.657  -1.970   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.588  -1.021   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.225  -0.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.556  -0.583   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.232  -2.088   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      13.200   0.426   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      11.762  -0.272   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.297   0.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.007  -0.539   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.091  -2.077   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.633   0.157   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.549   1.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.839   2.536   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       8.755   4.074   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      10.213   1.840   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.175   3.380   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.594   2.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.105   2.133   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      14.386   3.275   0.000  0.00  0.00           S+0
HETATM   29  S   UNK     0      16.017   2.874   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      16.774   1.382   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.587   2.030   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.511   3.263   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      15.081   0.695   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.833  -0.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   30   33                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   15   28   31                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    6   12                                                  
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   12   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClN₂O₈S₂

Average Mass

528.9800 Da

Monoisotopic Mass

528.04279 Da

IUPAC Name

9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{16,21}]tetracosa-7,16,18,20-tetraene-2,24-dione

Traditional Name

9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0^{1,15}.0^{3,12}.0^{5,10}.0^{16,21}]tetracosa-7,16,18,20-tetraene-2,24-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3SSC45CC6(O)C(Cl)C=CC(O)C6ON4C(=O)C3(OC2=C1OC)N(C)C5=O

InChI Identifier

InChI=1S/C21H21ClN2O8S2/c1-23-17(26)20-8-19(28)12(22)7-5-10(25)15(19)32-24(20)18(27)21(23)16(33-34-20)9-4-6-11(29-2)14(30-3)13(9)31-21/h4-7,10,12,15-16,25,28H,8H2,1-3H3

InChI Key

HFWZFFCNOVVKQT-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, 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

Species Name	Source	Reference
Penicillium janthinellum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Coumaran
Thiodioxopiperazine
Anisole
Dioxopiperazine
2,5-dioxopiperazine
Alkyl aryl ether
N-alkylpiperazine
N-methylpiperazine
1,2-oxazinane
1,4-diazinane
Oxazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Chlorohydrin
Halohydrin
Lactam
Organic disulfide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organopnictogen compound
Organic oxygen compound
Alkyl chloride
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Carbonyl group
Organic oxide
Organochloride
Organonitrogen compound
Organooxygen compound
Alkyl halide
Organohalogen compound
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
logP	1.76	ALOGPS
logP	2.03	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.69 m³·mol⁻¹	ChemAxon
Polarizability	49.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162866031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione (NP0164660)

MOL for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

3D MOL for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

3D SDF for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

3D-SDF for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

PDB for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

3D PDB for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

SMILES for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

INCHI for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

Structure for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)

3D Structure for NP0164660 (9-chloro-6,10-dihydroxy-19,20-dimethoxy-23-methyl-4,22-dioxa-13,14-dithia-3,23-diazahexacyclo[10.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁶,²¹]tetracosa-7,16,18,20-tetraene-2,24-dione)