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Showing NP-Card for nigrosporinol sulfoxide A (NP0341998)

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Record Information
Version2.0
Created at2024-11-30 22:45:13 UTC
Updated at2024-12-06 20:35:07 UTC
NP-MRD IDNP0341998
Natural Product DOIhttps://doi.org/10.57994/3491
Secondary Accession NumbersNone
Natural Product Identification
Common Namenigrosporinol sulfoxide A
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341998 (nigrosporinol sulfoxide A)


  Mrv2104 02272322552D          

 24 28  0  0  1  0            999 V2000
    5.8991   -0.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.3965    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    4.6725   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3661   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4905   -0.3802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3863   -0.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4909    0.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.8296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7183   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7762   -1.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2218   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  1  6  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
  7 18  1  6  0  0  0
  8 19  1  1  0  0  0
  8 20  1  0  0  0  0
 21 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0341998 (nigrosporinol sulfoxide A)

Download
3D SDF for NP0341998 (nigrosporinol sulfoxide A)

  Mrv2104 02272322552D          

 24 28  0  0  1  0            999 V2000
    5.8991   -0.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.3965    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    4.6725   -1.4357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3661   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -1.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4905   -0.3802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3863   -0.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3561   -0.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4909    0.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -0.8296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7183   -1.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7762   -1.8314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052   -0.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8533   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592   -0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2218   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -0.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14  3  1  0  0  0  0
 14 15  1  6  0  0  0
  9 16  1  6  0  0  0
  9 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  1  0  0  0
  7 18  1  6  0  0  0
  8 19  1  1  0  0  0
  8 20  1  0  0  0  0
 21 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@](C)(CO)[C@]11CC[C@]3(C)[S@@](=O)[C@@]4([H])[C@H](O)[C@]3([H])[C@@H](O1)[C@@]24[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4S/c1-13(6-16)5-7-8-11-9-10(17)12(8)20(18)14(9,2)3-4-15(7,13)19-11/h7-12,16-17H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+,20+/m1/s1

> <INCHI_KEY>
HKMKWPUHTLLXMH-XYBPHIOUSA-N

> <FORMULA>
C15H22O4S

> <MOLECULAR_WEIGHT>
298.4

> <EXACT_MASS>
298.123880362

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.952454133636735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6R,7R,8R,9S,10R,11R,13S)-7-hydroxy-13-(hydroxymethyl)-4,13-dimethyl-14-oxa-5lambda4-thiapentacyclo[7.4.1.0^{1,11}.0^{4,8}.0^{6,10}]tetradecan-5-one

> <JCHEM_LOGP>
-0.9003213793333339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.072362016939051

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.001662815981472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785852717727165

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
74.55219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,7R,8R,9S,10R,11R,13S)-7-hydroxy-13-(hydroxymethyl)-4,13-dimethyl-14-oxa-5lambda4-thiapentacyclo[7.4.1.0^{1,11}.0^{4,8}.0^{6,10}]tetradecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341998 (nigrosporinol sulfoxide A)
Download
PDB for NP0341998 (nigrosporinol sulfoxide A)
HEADER    PROTEIN                                 27-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-23         0                                  
HETATM    1  O   UNK     0      11.012  -0.164   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       9.583  -0.740   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       8.722  -2.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.017  -3.514   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.529  -4.023   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.659  -4.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.477  -2.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.649  -0.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.321  -0.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.131  -0.150   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.383   1.370   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       9.201  -1.549   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.674  -1.999   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.737  -2.041   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       7.049  -3.419   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.073   1.266   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       6.356  -1.535   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.326  -2.966   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       4.529   0.826   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       3.097  -0.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.898  -2.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.281  -3.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.362  -2.193   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.492  -0.923   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5   14                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18   21                                             
CONECT    8    7    9   19   20                                             
CONECT    9    8   10   16   17                                             
CONECT   10    9    2   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15   17                                             
CONECT   15   14                                                            
CONECT   16    9                                                            
CONECT   17    9   14   18                                                  
CONECT   18   17    7                                                       
CONECT   19    8                                                            
CONECT   20    8   21                                                       
CONECT   21   20    7   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

Download
3D PDB for NP0341998 (nigrosporinol sulfoxide A)
Download
SMILES for NP0341998 (nigrosporinol sulfoxide A)
[H][C@]12C[C@@](C)(CO)[C@]11CC[C@]3(C)[S@@](=O)[C@@]4([H])[C@H](O)[C@]3([H])[C@@H](O1)[C@@]24[H]
Download
INCHI for NP0341998 (nigrosporinol sulfoxide A)
InChI=1S/C15H22O4S/c1-13(6-16)5-7-8-11-9-10(17)12(8)20(18)14(9,2)3-4-15(7,13)19-11/h7-12,16-17H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+,20+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O4S
Average Mass298.4000 Da
Monoisotopic Mass298.12388 Da
IUPAC Name(1S,4S,5S,6R,7R,8R,9S,10R,11R,13S)-7-hydroxy-13-(hydroxymethyl)-4,13-dimethyl-14-oxa-5lambda4-thiapentacyclo[7.4.1.0^{1,11}.0^{4,8}.0^{6,10}]tetradecan-5-one
Traditional Name(1S,4S,5S,6R,7R,8R,9S,10R,11R,13S)-7-hydroxy-13-(hydroxymethyl)-4,13-dimethyl-14-oxa-5lambda4-thiapentacyclo[7.4.1.0^{1,11}.0^{4,8}.0^{6,10}]tetradecan-5-one
CAS Registry NumberNot Available
SMILES
[H][C@]12C[C@@](C)(CO)[C@]11CC[C@]3(C)[S@@](=O)[C@@]4([H])[C@H](O)[C@]3([H])[C@@H](O1)[C@@]24[H]
InChI Identifier
InChI=1S/C15H22O4S/c1-13(6-16)5-7-8-11-9-10(17)12(8)20(18)14(9,2)3-4-15(7,13)19-11/h7-12,16-17H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12-,13+,14+,15+,20+/m1/s1
InChI KeyHKMKWPUHTLLXMH-XYBPHIOUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)raymond.andersen@ubc.caUniversity of British ColumbiaRaymond Andersen2024-11-30View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
lacticolonia
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.9ChemAxon
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.55 m³·mol⁻¹ChemAxon
Polarizability30.95 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References