NP-MRD: Showing NP-Card for 11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one (NP0185003)

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Record Information

Version

2.0

Created at

2022-09-04 00:16:58 UTC

Updated at

2022-09-04 00:16:58 UTC

NP-MRD ID

NP0185003

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one

Description

De-O-methyldihydrosterigmatocystin, also known as dihydrodemethylsterigmatocystin, belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. And Bipolaris spp. De-O-methyldihydrosterigmatocystin is an extremely weak basic (essentially neutral) compound (based on its pKa). Mycotoxin production by Aspergillus versicolor.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.7857   -2.2229   -0.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0995   -1.1772    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.0719   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299    0.2015   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -0.8127   -0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    1.5122   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.5826   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384    2.4254    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.1435    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    1.0317    0.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -0.1297    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -0.1972    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180   -1.4504    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -2.5785    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -2.4843    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -3.6026    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.2434    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.3147    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269    0.0275    1.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430    0.4186    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.5598   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.4485   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.8329    0.7109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8720   -1.7780   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804    1.6638   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    3.5949   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874    3.2698    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -3.5617    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -4.5093    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.1882    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.4329   -1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.0277   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    2.4515   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.4629   -1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    1.5805    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 12 11  1  0
 11 17  2  0
 17  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 17 15  1  0
  9  3  1  0
 18 13  1  0
 10 11  1  0
 19 23  1  0
 16 29  1  0
 14 28  1  0
 23 35  1  1
 22 33  1  0
 22 34  1  0
 21 31  1  0
 21 32  1  0
 19 30  1  1
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
M  END


  Mrv0541 05061307162D          

 23 27  0  0  0  0            999 V2000
    4.1732    2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    3.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377    3.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    3.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    4.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344    6.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    5.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    3.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    3.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    4.7300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(O)C=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2

> <INCHI_KEY>
WUSMTEDKVPWFDN-UHFFFAOYSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.2736

> <EXACT_MASS>
312.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.120479379633892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.59071859

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.962030498671357

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.311718569680691

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2099162827964784

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
79.1272

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       7.790   4.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.641   5.920   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.253   4.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.452   5.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.071   4.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.970  10.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.707   6.599   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.954   7.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.507  10.245   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.566   6.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.119   9.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.806   7.678   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.417   7.393   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.193   8.867   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.731   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.343   7.583   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.659   7.311   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.805   8.583   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.358  11.529   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.581  10.056   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.758   6.232   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.029   6.204   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.404   8.829   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   10                                                       
CONECT    4    5    7                                                       
CONECT    5    4   21                                                       
CONECT    6    9   11                                                       
CONECT    7    4   12   17                                                  
CONECT    8    2   13   18                                                  
CONECT    9    6   14   19                                                  
CONECT   10    3   13   22                                                  
CONECT   11    6   12   23                                                  
CONECT   12    7   11   16                                                  
CONECT   13    8   10   15                                                  
CONECT   14    9   15   16                                                  
CONECT   15   13   14   20                                                  
CONECT   16   12   14   22                                                  
CONECT   17    7   21   23                                                  
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   15                                                            
CONECT   21    5   17                                                       
CONECT   22   10   16                                                       
CONECT   23   11   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

View in JSmol

Synonyms

Value	Source
Demethyldihydrosterigmatocystin	HMDB
Dihydrodemethylsterigmatocystin	HMDB

Chemical Formula

C₁₇H₁₂O₆

Average Mass

312.2736 Da

Monoisotopic Mass

312.06339 Da

IUPAC Name

11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

Traditional Name

11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C3CCOC3O2)C2=C1C(=O)C1=C(O)C=CC=C1O2

InChI Identifier

InChI=1S/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-19H,4-5H2

InChI Key

WUSMTEDKVPWFDN-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sterigmatocystins. These are a group of closely related fungal metabolites chemically characterized by a xanthone moiety fused to a dihydrodifurano or a tetrahydrodifurano moiety. The chemical difference among the various sterigmagocystins are the presence or absence of unsaturation at positions 2 and 3 of the difurano ring system, the substitution pattern on positions 6, 7, and 10 of the xanthone system and/or the substituent on position 3 of the difurano system. They are produced by Aspergilus spp. And Bipolaris spp.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Sterigmatocystins

Sub Class

Not Available

Direct Parent

Sterigmatocystins

Alternative Parents

Substituents

Sterigmatocystin backbone
Xanthone
Dibenzopyran
Xanthene
Chromone
Benzopyran
1-benzopyran
Coumaran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Tetrahydrofuran
Vinylogous acid
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CPD-4586 )

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	2.42	ALOGPS
logP	3.59	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.13 m³·mol⁻¹	ChemAxon
Polarizability	30.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033658

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011760

KNApSAcK ID

Not Available

Chemspider ID

4588953

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5486528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one (NP0185003)

MOL for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D MOL for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D SDF for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D-SDF for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

PDB for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D PDB for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

SMILES for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

INCHI for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

Structure for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)

3D Structure for NP0185003 (11,15-dihydroxy-6,8,20-trioxapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1,9,11,14,16,18-hexaen-13-one)