NP-MRD: Showing NP-Card for goondomycin B (NP0333683)

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Record Information

Version

2.0

Created at

2024-08-01 00:13:38 UTC

Updated at

2025-12-21 18:41:04 UTC

NP-MRD ID

NP0333683

Natural Product DOI

https://doi.org/10.57994/3162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

goondomycin B

Description

Goondomycin B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on goondomycin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04152302472D          

 47 50  0  0  1  0            999 V2000
    4.0393   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7948    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
 17 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 27  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 38 45  1  6  0  0  0
 38 46  1  0  0  0  0
 25 46  1  0  0  0  0
 22 47  2  0  0  0  0
M  END


  Mrv2104 04152302472D          

 47 50  0  0  1  0            999 V2000
    4.0393   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.4850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4786   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    1.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7948    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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
 17 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 27  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  2 44  1  0  0  0  0
 38 45  1  6  0  0  0
 38 46  1  0  0  0  0
 25 46  1  0  0  0  0
 22 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@H](C)\C=C(C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(=O)C(O)=C(C4=C3SC[C@H](NC(C)=O)C(O)=O)[C@]([H])(O1)[C@H](C)[C@@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO9S/c1-15-9-10-24-19(5)27(37)20(6)30(43-24)25-26-31(21(7)28(38)29(25)39)44-34(42,18(4)13-17(3)12-16(2)11-15)32(26)45-14-23(33(40)41)35-22(8)36/h11,15,17-20,23-24,27,30,37,39,42H,9-10,12-14H2,1-8H3,(H,35,36)(H,40,41)/b16-11+/t15-,17+,18-,19-,20+,23-,24+,27-,30+,34-/m0/s1

> <INCHI_KEY>
DVWNKGPZHFVMGE-JCNPEFMHSA-N

> <FORMULA>
C34H49NO9S

> <MOLECULAR_WEIGHT>
647.82

> <EXACT_MASS>
647.312803336

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.3284817776795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-{[(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}propanoic acid

> <JCHEM_LOGP>
3.1442408853333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.429685022447542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.443890332123052

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9940288333303264

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
175.62550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-acetamido-3-{[(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-23         0                                  
HETATM    1  C   UNK     0       7.540  -0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.874   0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.207  -0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.207  -2.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.874  -2.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.540  -2.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.206  -2.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.863  -3.524   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.205  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.893  -3.532   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.055  -1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.367   0.508   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.783   1.532   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.829   0.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       5.335  -0.000   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.647   3.809   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.448   2.403   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.407  -1.484   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15   16                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13                                                            
CONECT   15    8                                                            
CONECT   16    8   17                                                       
CONECT   17   16   13   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   47                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   46                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   45   46                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    2                                                       
CONECT   45   38                                                            
CONECT   46   38   25                                                       
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉NO₉S

Average Mass

647.8200 Da

Monoisotopic Mass

647.31280 Da

IUPAC Name

(2R)-2-acetamido-3-{[(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-4-oxo-23,24-dioxatetracyclo[17.3.1.1^{6,9}.0^{2,7}]tetracosa-2,5,7,14-tetraen-8-yl]sulfanyl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@H](C)\C=C(C)\C[C@@H](C)C[C@H](C)[C@]3(O)OC4=C(C)C(=O)C(O)=C(C4=C3SC[C@H](NC(C)=O)C(O)=O)[C@]([H])(O1)[C@H](C)[C@@H](O)[C@H]2C

InChI Identifier

InChI=1S/C34H49NO9S/c1-15-9-10-24-19(5)27(37)20(6)30(43-24)25-26-31(21(7)28(38)29(25)39)44-34(42,18(4)13-17(3)12-16(2)11-15)32(26)45-14-23(33(40)41)35-22(8)36/h11,15,17-20,23-24,27,30,37,39,42H,9-10,12-14H2,1-8H3,(H,35,36)(H,40,41)/b16-11+/t15-,17+,18-,19-,20+,23-,24+,27-,30+,34-/m0/s1

InChI Key

DVWNKGPZHFVMGE-JCNPEFMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	jianying.han@uq.edu.au	The University of Queensland	Jianying Han	2024-08-01	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
Alpha-amino acid or derivatives
Benzofuran
Quinomethane
P-quinomethane
Alpha-branched alpha,beta-unsaturated-ketone
Oxane
Hemiketal
Acetamide
Alpha,beta-unsaturated ketone
Enone
Dihydrofuran
Alpha-hydroxy ketone
Acryloyl-group
Cyclic ketone
Thioenolether
Secondary alcohol
Ketone
Carboxamide group
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.14	ChemAxon
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.63 m³·mol⁻¹	ChemAxon
Polarizability	68.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for goondomycin B (NP0333683)

MOL for NP0333683 (goondomycin B)

3D MOL for NP0333683 (goondomycin B)

3D SDF for NP0333683 (goondomycin B)

3D-SDF for NP0333683 (goondomycin B)

PDB for NP0333683 (goondomycin B)

3D PDB for NP0333683 (goondomycin B)

SMILES for NP0333683 (goondomycin B)

INCHI for NP0333683 (goondomycin B)

Structure for NP0333683 (goondomycin B)

3D Structure for NP0333683 (goondomycin B)