Np mrd loader

Showing NP-Card for Carbazomycin I (NP0332930)

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Record Information
Version2.0
Created at2024-05-02 04:35:27 UTC
Updated at2024-09-03 04:20:42 UTC
NP-MRD IDNP0332930
Natural Product DOIhttps://doi.org/10.57994/2211
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarbazomycin I
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332930 (Carbazomycin I)


  Mrv2104 01142307122D          

 31 34  0  0  1  0            999 V2000
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.9960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8517   -3.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2377   -3.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1337   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1129    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 19  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for NP0332930 (Carbazomycin I)

Download
3D SDF for NP0332930 (Carbazomycin I)

  Mrv2104 01142307122D          

 31 34  0  0  1  0            999 V2000
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.9960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8517   -3.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2377   -3.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -4.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1337   -2.7260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -2.1129    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 19  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](C)O[C@H](OC2=C(OC)C(C)=C(C)C3=C2C2=C(N3)C=CC=C2)[C@@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO6/c1-12-13(2)19(26-4)21(17-15-10-8-9-11-16(15)25-18(12)17)31-24-23(29-7)22(28-6)20(27-5)14(3)30-24/h8-11,14,20,22-25H,1-7H3/t14-,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
IZTQHMHKGLFTHD-BHTFSQSESA-N

> <FORMULA>
C24H31NO6

> <MOLECULAR_WEIGHT>
429.513

> <EXACT_MASS>
429.215137722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.79091626001989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-1,2-dimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-9H-carbazole

> <JCHEM_LOGP>
4.364713265000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.53195216380121

> <JCHEM_PKA_STRONGEST_BASIC>
-3.574003793109107

> <JCHEM_POLAR_SURFACE_AREA>
71.17000000000002

> <JCHEM_REFRACTIVITY>
116.85299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-1,2-dimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-9H-carbazole

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332930 (Carbazomycin I)
Download
PDB for NP0332930 (Carbazomycin I)
HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  C   UNK     0       9.454  -1.199   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.838   3.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.899   1.410   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.610   2.820   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.965  -3.304   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.471  -2.984   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.502  -4.128   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.008  -3.808   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.026  -5.593   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.056  -6.737   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.563  -6.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.520  -5.913   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.044  -7.377   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.537  -7.698   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.489  -4.768   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.983  -5.089   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.952  -3.944   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    4   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0332930 (Carbazomycin I)
Download
SMILES for NP0332930 (Carbazomycin I)
CO[C@@H]1[C@@H](C)O[C@H](OC2=C(OC)C(C)=C(C)C3=C2C2=C(N3)C=CC=C2)[C@@H](OC)[C@H]1OC
Download
INCHI for NP0332930 (Carbazomycin I)
InChI=1S/C24H31NO6/c1-12-13(2)19(26-4)21(17-15-10-8-9-11-16(15)25-18(12)17)31-24-23(29-7)22(28-6)20(27-5)14(3)30-24/h8-11,14,20,22-25H,1-7H3/t14-,20-,22+,23+,24-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H31NO6
Average Mass429.5130 Da
Monoisotopic Mass429.21514 Da
IUPAC Name3-methoxy-1,2-dimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-9H-carbazole
Traditional Name3-methoxy-1,2-dimethyl-4-{[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-9H-carbazole
CAS Registry NumberNot Available
SMILES
CO[C@@H]1[C@@H](C)O[C@H](OC2=C(OC)C(C)=C(C)C3=C2C2=C(N3)C=CC=C2)[C@@H](OC)[C@H]1OC
InChI Identifier
InChI=1S/C24H31NO6/c1-12-13(2)19(26-4)21(17-15-10-8-9-11-16(15)25-18(12)17)31-24-23(29-7)22(28-6)20(27-5)14(3)30-24/h8-11,14,20,22-25H,1-7H3/t14-,20-,22+,23+,24-/m1/s1
InChI KeyIZTQHMHKGLFTHD-BHTFSQSESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, C3D6O, simulated)wangwen@nju.edu.cnNanjing Universitywen wang2024-05-02View Spectrum
Species
Species of Origin
Species NameSourceReference
phattalungensis DSM 45584
      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
logP4.36ChemAxon
pKa (Strongest Acidic)15.53ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.17 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.85 m³·mol⁻¹ChemAxon
Polarizability46.79 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available