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Showing NP-Card for Mollicellin A (NP0337600)

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Record Information
Version2.0
Created at2024-09-11 11:33:41 UTC
Updated at2024-09-11 11:33:42 UTC
NP-MRD IDNP0337600
Secondary Accession NumbersNone
Natural Product Identification
Common NameMollicellin A
DescriptionAntibiotic X 14889C, also known as X 14889C, belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Antibiotic X 14889C is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337600 (Mollicellin A)


  Mrv0541 05061307042D          

 28 31  0  0  0  0            999 V2000
    1.7913   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    2.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
Download

3D MOL for NP0337600 (Mollicellin A)

Download
3D SDF for NP0337600 (Mollicellin A)

  Mrv0541 05061307042D          

 28 31  0  0  0  0            999 V2000
    1.7913   -0.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527    2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5088    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454    2.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    2.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -0.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8426    1.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 20  2  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)26-15-6-14-17(10(2)18(15)27-19)13(24)7-21(3,4)28-14/h5-6,8,23H,7H2,1-4H3

> <INCHI_KEY>
UGFXPOLXTFFCRX-UHFFFAOYSA-N

> <FORMULA>
C21H18O7

> <MOLECULAR_WEIGHT>
382.3634

> <EXACT_MASS>
382.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06879781518286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.0829721023333345

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.019394879673655

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.262693285016888

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916487845633247

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
100.75429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337600 (Mollicellin A)
Download
PDB for NP0337600 (Mollicellin A)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.344  -0.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.475   4.679   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.474   1.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.758   0.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.741   1.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.180   0.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.781   3.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.138   4.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.793   0.569   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.710   3.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.690   3.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.190   3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.346   3.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.380   1.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.744   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.293   0.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.145   2.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.509   2.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.741   2.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.165  -0.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.016   1.485   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.087   6.114   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.138   4.293   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.111   5.086   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.399  -1.688   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.701  -0.462   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.173   2.958   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.816   0.520   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    9   12                                                       
CONECT    6   14   15                                                       
CONECT    7   13   21                                                       
CONECT    8   11   22                                                       
CONECT    9    1    5   16                                                  
CONECT   10    2   17   18                                                  
CONECT   11    8   12   19                                                  
CONECT   12    5   11   23                                                  
CONECT   13    7   17   24                                                  
CONECT   14    6   17   28                                                  
CONECT   15    6   18   26                                                  
CONECT   16    9   19   20                                                  
CONECT   17   10   13   14                                                  
CONECT   18   10   15   27                                                  
CONECT   19   11   16   27                                                  
CONECT   20   16   25   26                                                  
CONECT   21    3    4    7   28                                             
CONECT   22    8                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   20                                                            
CONECT   26   15   20                                                       
CONECT   27   18   19                                                       
CONECT   28   14   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

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3D PDB for NP0337600 (Mollicellin A)
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SMILES for NP0337600 (Mollicellin A)
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1
Download
INCHI for NP0337600 (Mollicellin A)
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)26-15-6-14-17(10(2)18(15)27-19)13(24)7-21(3,4)28-14/h5-6,8,23H,7H2,1-4H3
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View in JSmol
Synonyms
ValueSource
20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)-lysocellinHMDB
20-De(1-hydroxypropyl)-20-(1-hydroxyethyl)lysocellinHMDB
X 14889CHMDB
Chemical FormulaC21H18O7
Average Mass382.3634 Da
Monoisotopic Mass382.10525 Da
IUPAC Name5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
Traditional Name5-hydroxy-7,15,15,19-tetramethyl-9,17-dioxo-2,10,14-trioxatetracyclo[9.8.0.0³,⁸.0¹³,¹⁸]nonadeca-1(11),3(8),4,6,12,18-hexaene-4-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C(C)=C2C(=O)CC(C)(C)OC2=C1
InChI Identifier
InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)26-15-6-14-17(10(2)18(15)27-19)13(24)7-21(3,4)28-14/h5-6,8,23H,7H2,1-4H3
InChI KeyUGFXPOLXTFFCRX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Terpene glycoside
    • 

  • Fatty alcohol
    • 

  • Beta-hydroxy ketone
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Hemiacetal
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP3.21ALOGPS
logP4.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.26ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area99.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity100.75 m³·mol⁻¹ChemAxon
Polarizability39.07 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033335  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011362  
KNApSAcK IDC00016787  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13491357  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References