NP-MRD: Showing NP-Card for (13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone (NP0249369)

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Record Information

Version

2.0

Created at

2022-09-07 11:54:30 UTC

Updated at

2022-09-07 11:54:30 UTC

NP-MRD ID

NP0249369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone

Description

Dermocanarin 2 belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. (13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone is found in Dermocybe canaria. Based on a literature review very few articles have been published on Dermocanarin 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213542D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072213542D          

 44 49  0  0  1  0            999 V2000
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    4.2116    8.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521    6.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062    6.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    4.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    6.0594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    3.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    4.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.8846    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
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 13 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0249369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(=O)C3=C(C[C@@](C)(O)CC(=O)OC4=C5C(=O)C6=C(O)C=C(C)C=C6C(=O)C5=CC(OC)=C34)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O11/c1-13-6-15-23(19(34)7-13)30(38)26-17(28(15)36)10-21(43-5)27-25-18(11-33(2,40)12-22(35)44-32(26)27)29(37)16-8-14(41-3)9-20(42-4)24(16)31(25)39/h6-10,34,40H,11-12H2,1-5H3/t33-/m1/s1

> <INCHI_KEY>
WRCORLXOLDLDOJ-MGBGTMOVSA-N

> <FORMULA>
C33H26O11

> <MOLECULAR_WEIGHT>
598.56

> <EXACT_MASS>
598.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95053864027693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13R)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0^{2,11}.0^{4,9}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone

> <JCHEM_LOGP>
3.7840952846666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.697188347587463

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.893405771690676

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931249846610908

> <JCHEM_POLAR_SURFACE_AREA>
162.73

> <JCHEM_REFRACTIVITY>
156.60789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13R)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0^{2,11}.0^{4,9}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.890   6.551   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.249   7.951   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.716   8.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.824   6.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.290   6.986   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.398   5.730   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.039   4.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.649   8.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.541   9.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.075   9.496   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.900  11.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.793  12.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.367  11.186   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.475   9.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.116   8.531   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.132   6.991   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.985   9.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.108   8.008   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.499   7.347   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.623   5.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.841   7.133   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.450   7.794   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.326   9.329   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.594  10.203   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.953  11.604   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.362  13.088   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.106  13.981   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.629  13.963   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.163  13.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.523  14.539   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.862  15.328   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.244  12.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.935   9.990   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.812  11.525   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.667   9.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.276   9.776   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.153  11.311   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.991   8.901   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.868   7.366   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.136   6.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.523   6.706   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.791   7.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.182   6.920   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.305   5.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   13                                                       
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42   22   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₆O₁₁

Average Mass

598.5600 Da

Monoisotopic Mass

598.14751 Da

IUPAC Name

(13R)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0^{2,11}.0^{4,9}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone

Traditional Name

(13R)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0^{2,11}.0^{4,9}.0^{18,27}.0^{20,25}]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(=O)C3=C(C[C@@](C)(O)CC(=O)OC4=C5C(=O)C6=C(O)C=C(C)C=C6C(=O)C5=CC(OC)=C34)C(=O)C2=C1

InChI Identifier

InChI=1S/C33H26O11/c1-13-6-15-23(19(34)7-13)30(38)26-17(28(15)36)10-21(43-5)27-25-18(11-33(2,40)12-22(35)44-32(26)27)29(37)16-8-14(41-3)9-20(42-4)24(16)31(25)39/h6-10,34,40H,11-12H2,1-5H3/t33-/m1/s1

InChI Key

WRCORLXOLDLDOJ-MGBGTMOVSA-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
Cortinarius canarius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Anisole
Phenol ether
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.78	ChemAxon
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	156.61 m³·mol⁻¹	ChemAxon
Polarizability	60.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00049146

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

102256690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone (NP0249369)

MOL for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

3D MOL for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

3D SDF for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

3D-SDF for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

PDB for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

3D PDB for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

SMILES for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

INCHI for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

Structure for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)

3D Structure for NP0249369 ((13r)-13,21-dihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.0²,¹¹.0⁴,⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),4,6,8,17,20,22,24,27-decaene-3,10,15,19,26-pentone)