NP-MRD: Showing NP-Card for (2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid (NP0145461)

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Record Information

Version

2.0

Created at

2022-09-02 00:39:51 UTC

Updated at

2022-09-02 00:39:51 UTC

NP-MRD ID

NP0145461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Viridicatumtoxin 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. (2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid is found in Penicillium aethiopicum. (2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid was first documented in 2016 (PMID: 27049441). Based on a literature review a small amount of articles have been published on Viridicatumtoxin (PMID: 28256128) (PMID: 32437130) (PMID: 32269157) (PMID: 34527085).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202392D          

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M  END

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    6.3634    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794    3.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7723    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5973    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    2.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    1.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7652    0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312    1.1522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9402    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -0.2768    0.0000 O   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
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0145461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C3=C1[C@]1(CC3=C3[C@H](O)[C@@]4(O)CC(=O)C(C(O)=N)=C(O)[C@@]4(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/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

> <INCHI_KEY>
FNSQKFOXORBCCC-WBWZXODPSA-N

> <FORMULA>
C30H31NO10

> <MOLECULAR_WEIGHT>
565.575

> <EXACT_MASS>
565.194796202

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.39790323651205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3'S,4'S,9'S)-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-6',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-0.593639730654918

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
0.6803603048362743

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.804721420226186

> <JCHEM_PKA_STRONGEST_BASIC>
13.486264692773796

> <JCHEM_POLAR_SURFACE_AREA>
208.82999999999996

> <JCHEM_REFRACTIVITY>
157.73950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'S,4'S,9'S)-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-6',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.153  -0.779   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.883   0.360   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.388   0.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.856  -1.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.361  -1.762   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.829  -3.229   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.397  -0.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.232  -0.501   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.042  -1.811   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.008   0.829   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.245   2.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.705   2.174   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.928   0.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.424   1.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.270   2.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.680   3.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.933   1.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.682   1.042   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.603   2.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.611   4.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.948   5.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.278   4.244   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.101   5.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.817   4.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.022   3.496   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.258   4.833   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.562   3.488   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.798   4.826   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.338   4.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.878   4.810   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.655   6.140   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.642   3.473   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.182   3.465   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.958   4.795   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      14.945   2.128   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.865   2.143   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.628   0.806   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.325   2.151   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.088   0.813   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.548   0.821   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.312  -0.517   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   40                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16   17   22                                             
CONECT   16   15   12                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   38                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   27   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   10   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₁₀

Average Mass

565.5750 Da

Monoisotopic Mass

565.19480 Da

IUPAC Name

(1S,3'S,4'S,9'S)-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-2,6,6-trimethyl-6',10'-dioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{17,20}]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C3=C1[C@]1(CC3=C3[C@H](O)[C@@]4(O)CC(=O)C(C(O)=N)=C(O)[C@@]4(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/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

InChI Key

FNSQKFOXORBCCC-WBWZXODPSA-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
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
Anthracene carboxylic acid or derivatives
1-naphthol
Naphthalene
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Primary carboxylic acid amide
Secondary alcohol
Cyclic ketone
Carboxamide group
Carboxylic acid derivative
Enol
Ether
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
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	1.48	ALOGPS
logP	-0.59	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.8	ChemAxon
pKa (Strongest Basic)	13.49	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	208.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.74 m³·mol⁻¹	ChemAxon
Polarizability	57.4 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

35466993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Viridicatumtoxin A

METLIN ID

Not Available

PubChem Compound

54686377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nicolaou KC, Liu G, Beabout K, McCurry MD, Shamoo Y: Asymmetric Alkylation of Anthrones, Enantioselective Total Synthesis of (-)- and (+)-Viridicatumtoxins B and Analogues Thereof: Absolute Configuration and Potent Antibacterial Agents. J Am Chem Soc. 2017 Mar 15;139(10):3736-3746. doi: 10.1021/jacs.6b12654. Epub 2017 Mar 3. [PubMed:28256128 ]
Li W, Li L, Zhang C, Cai Y, Gao Q, Wang F, Cao Y, Lin J, Li J, Shang Z, Lin W: Investigations into the Antibacterial Mechanism of Action of Viridicatumtoxins. ACS Infect Dis. 2020 Jul 10;6(7):1759-1769. doi: 10.1021/acsinfecdis.0c00031. Epub 2020 Jun 4. [PubMed:32437130 ]
Drott MT, Bastos RW, Rokas A, Ries LNA, Gabaldon T, Goldman GH, Keller NP, Greco C: Diversity of Secondary Metabolism in Aspergillus nidulans Clinical Isolates. mSphere. 2020 Apr 8;5(2):e00156-20. doi: 10.1128/mSphere.00156-20. [PubMed:32269157 ]
Inokoshi J, Nakamura Y, Komada S, Komatsu K, Umeyama H, Tomoda H: Inhibition of bacterial undecaprenyl pyrophosphate synthase by small fungal molecules. J Antibiot (Tokyo). 2016 Nov;69(11):798-805. doi: 10.1038/ja.2016.35. Epub 2016 Apr 6. [PubMed:27049441 ]
Kuhnert E, Navarro-Munoz JC, Becker K, Stadler M, Collemare J, Cox RJ: Secondary metabolite biosynthetic diversity in the fungal family Hypoxylaceae and Xylaria hypoxylon. Stud Mycol. 2021 Aug 26;99:100118. doi: 10.1016/j.simyco.2021.100118. eCollection 2021 Jun. [PubMed:34527085 ]
LOTUS database [Link]

Showing NP-Card for (2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid (NP0145461)

MOL for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D MOL for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D SDF for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D-SDF for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

PDB for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D PDB for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

SMILES for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

INCHI for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

Structure for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)

3D Structure for NP0145461 ((2s,7as,11as,12s)-5,6,7a,8,11a,12-hexahydroxy-3-methoxy-2',6',6'-trimethyl-7,10-dioxo-11,12-dihydro-1h-spiro[cyclohexa[k]aceanthrylene-2,1'-cyclohexan]-2'-ene-9-carboximidic acid)