NP-MRD: Showing NP-Card for 5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid (NP0227965)

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Record Information

Version

2.0

Created at

2022-09-06 07:27:50 UTC

Updated at

2022-09-06 07:27:50 UTC

NP-MRD ID

NP0227965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid

Description

3',4',6',9',12',14'-Hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]Icosane]-1'(20'),2,2'(11'),6',12',14',16'-heptaene-7'-carboximidic acid belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. 5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid is found in Aspergillus unilateralis and Penicillium aethiopicum. 3',4',6',9',12',14'-Hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]Icosane]-1'(20'),2,2'(11'),6',12',14',16'-heptaene-7'-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515392D          

 41 46  0  0  0  0            999 V2000
   -1.7891    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1843    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    4.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004231515392D          

 41 46  0  0  0  0            999 V2000
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    0.0491    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6633    0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.6057    0.0000 N   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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 28 37  1  0  0  0  0
  3 37  1  0  0  0  0
 37 38  2  0  0  0  0
  7 38  1  0  0  0  0
 26 38  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C3=C1C1(CC3=C3C(O)C4(O)CC(O)=C(C(N)=O)C(=O)C4(O)C(=O)C3=C2O)C(C)=CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)

> <INCHI_KEY>
SUWQGLGDFGHZNH-UHFFFAOYSA-N

> <FORMULA>
C30H31NO10

> <MOLECULAR_WEIGHT>
565.575

> <EXACT_MASS>
565.194796202

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.46388494047655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3',4',6',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]icosane]-1',2,6',11',13',15',17'(20')-heptaene-7'-carboxamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.4413639969999992

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.827835597921131

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.745728884255202

> <JCHEM_PKA_STRONGEST_BASIC>
-1.389926362581447

> <JCHEM_POLAR_SURFACE_AREA>
207.84

> <JCHEM_REFRACTIVITY>
147.11910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4',6',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]icosane]-1',2,6',11',13',15',17'(20')-heptaene-7'-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -3.340   6.705   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.304   5.566   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.799   5.893   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.330   7.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.174   7.688   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.643   9.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.211   6.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.045   6.427   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.856   7.736   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.822   5.097   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.362   5.105   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.125   6.442   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.139   3.775   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.902   5.113   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.679   3.783   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.442   5.120   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.455   2.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.692   1.115   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.468  -0.214   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.152   1.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.375   2.438   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.612   1.100   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.835   2.430   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.072   1.092   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.059   3.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.519   3.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.494   2.602   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.084   3.222   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.092   1.682   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.238   0.905   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.576   1.669   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.583   3.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.254   3.985   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.367   5.049   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.537   5.348   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.429   0.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.237   4.754   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.742   5.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.995   2.461   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.759   3.798   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      11.772   1.131   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   10   26                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33   37                                             
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29                                                            
CONECT   37   28    3   38                                                  
CONECT   38   37    7   26                                                  
CONECT   39   17   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
3',4',6',9',12',14'-Hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0,.0,.0,]icosane]-1'(20'),2,2'(11'),6',12',14',16'-heptaene-7'-carboximidate	Generator
3',4',6',9',12',14'-Hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]icosane]-1'(20'),2,2'(11'),6',12',14',16'-heptaene-7'-carboximidate	Generator

Chemical Formula

C₃₀H₃₁NO₁₀

Average Mass

565.5750 Da

Monoisotopic Mass

565.19480 Da

IUPAC Name

3',4',6',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-8',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁰]icosane]-1',2,6',11',13',15',17'(20')-heptaene-7'-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C3=C1C1(CC3=C3C(O)C4(O)CC(O)=C(C(N)=O)C(=O)C4(O)C(=O)C3=C2O)C(C)=CCCC1(C)C

InChI Identifier

InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)

InChI Key

SUWQGLGDFGHZNH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus unilateralis	LOTUS Database	35616633
Penicillium aethiopicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
1-naphthol
Naphthalene
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Tertiary alcohol
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Ether
Enol
Carboximidic acid derivative
Carboximidic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.1	ALOGPS
logP	1.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	207.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	147.12 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

LOTUS database [Link]

Showing NP-Card for 5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid (NP0227965)

MOL for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D MOL for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D SDF for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D-SDF for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

PDB for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D PDB for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

SMILES for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

INCHI for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

Structure for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D Structure for NP0227965 (5,6,7a,10,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,8-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)