NP-MRD: Showing NP-Card for Thiochaetoglobosin B (NP0350604)

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Record Information

Version

2.0

Created at

2025-01-13 11:50:25 UTC

Updated at

2025-01-15 00:05:12 UTC

NP-MRD ID

NP0350604

Natural Product DOI

https://doi.org/10.57994/3582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thiochaetoglobosin B

Description

Thiochaetoglobosin B was first documented in 2025 (PMID: 39745281). Based on a literature review very few articles have been published on Thiochaetoglobosin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04122311592D          

 43 47  0  0  1  0            999 V2000
    1.1955   -1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5766   -1.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8088   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8396    1.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -1.9873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7334   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.4472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4294   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1586    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -1.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8076   -2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0248    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -0.1149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5116   -0.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  6  0  0  0
 32 33  2  0  0  0  0
 30 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END


  Mrv2104 04122311592D          

 43 47  0  0  1  0            999 V2000
    1.1955   -1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -0.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5766   -1.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8088   -0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8396    1.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -1.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -1.9873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7334   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.4472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4294   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6801    0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1586    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539   -1.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8076   -2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868   -1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0248    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -0.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507   -0.1149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5116   -0.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114    1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115    3.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157    1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  3 32  1  6  0  0  0
 32 33  2  0  0  0  0
 30 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)[C@]([H])(CC1=O)SC)[C@H](O)C(=C)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O5S/c1-17-9-8-11-23-30(38)20(4)19(3)28-25(14-21-16-34-24-12-7-6-10-22(21)24)35-32(40)33(23,28)27(36)15-26(41-5)31(39)29(37)18(2)13-17/h6-8,10-13,16-17,19,23,25-26,28-30,34,37-38H,4,9,14-15H2,1-3,5H3,(H,35,40)/b11-8+,18-13+/t17-,19+,23-,25-,26-,28-,29+,30+,33+/m0/s1

> <INCHI_KEY>
KLMVDADOBUFQMI-KYXPUNQUSA-N

> <FORMULA>
C33H40N2O5S

> <MOLECULAR_WEIGHT>
576.75

> <EXACT_MASS>
576.26579357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.75869766940082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,6S,6aR,10S,13R,15S,17aR)-6,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,10,12-trimethyl-5-methylidene-15-(methylsulfanyl)-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,14,17-trione

> <JCHEM_LOGP>
4.339926868333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995725966124615

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.774041261565188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.407546115484049

> <JCHEM_POLAR_SURFACE_AREA>
119.48999999999998

> <JCHEM_REFRACTIVITY>
163.6504999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6S,6aR,10S,13R,15S,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-15-(methylsulfanyl)-2H,3H,3aH,4H,6H,6aH,9H,10H,13H,15H,16H-cyclotrideca[d]isoindole-1,14,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-23         0                                  
HETATM    1  H   UNK     0       2.232  -2.951   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.738  -1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.076  -2.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.510  -0.948   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.869   0.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.002   1.495   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       3.434   2.062   0.000  0.00  0.00           H+0
HETATM    8  S   UNK     0       2.056   3.252   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.862   4.647   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.789  -1.900   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.119  -3.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.236  -3.575   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.471  -4.608   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.167  -4.171   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.627  -2.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.268  -2.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.787  -1.954   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.045  -0.098   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.485   0.744   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.003   1.035   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.896   2.396   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.958   0.537   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.857   0.024   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.834  -3.263   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.241  -4.849   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.082  -1.904   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.040  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.780   0.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.595  -1.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.281  -0.214   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.955  -1.133   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.464  -2.592   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.416  -3.871   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.295   1.605   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.077   2.081   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.341   1.202   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      -3.568   2.132   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.062   3.587   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.805   4.936   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.008   6.253   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.468   6.222   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.726   4.873   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.523   3.555   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27   30                                             
CONECT    3    2    4   11   32                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   22                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26    2   28                                                  
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30    2   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31    3   33                                                  
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   35   38                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀N₂O₅S

Average Mass

576.7500 Da

Monoisotopic Mass

576.26579 Da

IUPAC Name

(3S,3aR,4S,6S,6aR,10S,13R,15S,17aR)-6,13-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,10,12-trimethyl-5-methylidene-15-(methylsulfanyl)-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,14,17-trione

Traditional Name

(3S,3aR,4S,6S,6aR,10S,13R,15S,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-15-(methylsulfanyl)-2H,3H,3aH,4H,6H,6aH,9H,10H,13H,15H,16H-cyclotrideca[d]isoindole-1,14,17-trione

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@]11[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)[C@]([H])(CC1=O)SC)[C@H](O)C(=C)[C@H]2C

InChI Identifier

InChI=1S/C33H40N2O5S/c1-17-9-8-11-23-30(38)20(4)19(3)28-25(14-21-16-34-24-12-7-6-10-22(21)24)35-32(40)33(23,28)27(36)15-26(41-5)31(39)29(37)18(2)13-17/h6-8,10-13,16-17,19,23,25-26,28-30,34,37-38H,4,9,14-15H2,1-3,5H3,(H,35,40)/b11-8+,18-13+/t17-,19+,23-,25-,26-,28-,29+,30+,33+/m0/s1

InChI Key

KLMVDADOBUFQMI-KYXPUNQUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	jason_dyl@163.com	Institute of Oceanology, Chinese Academy of Sciences	Yuliang Dong	2025-01-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium globosum AS-506		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.34	ChemAxon
pKa (Strongest Acidic)	12.77	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	163.65 m³·mol⁻¹	ChemAxon
Polarizability	62.76 Å³	ChemAxon
Number of Rings	5	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

Not Available

Showing NP-Card for Thiochaetoglobosin B (NP0350604)

MOL for NP0350604 (Thiochaetoglobosin B)

3D MOL for NP0350604 (Thiochaetoglobosin B)

3D SDF for NP0350604 (Thiochaetoglobosin B)

3D-SDF for NP0350604 (Thiochaetoglobosin B)

PDB for NP0350604 (Thiochaetoglobosin B)

3D PDB for NP0350604 (Thiochaetoglobosin B)

SMILES for NP0350604 (Thiochaetoglobosin B)

INCHI for NP0350604 (Thiochaetoglobosin B)

Structure for NP0350604 (Thiochaetoglobosin B)

3D Structure for NP0350604 (Thiochaetoglobosin B)