NP-MRD: Showing NP-Card for (11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one (NP0150787)

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Record Information

Version

2.0

Created at

2022-09-02 06:59:59 UTC

Updated at

2022-09-02 06:59:59 UTC

NP-MRD ID

NP0150787

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one

Description

Gomisin E belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one is found in Kadsura coccinea and Schisandra chinensis. (11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one was first documented in 2003 (PMID: 12567281). Based on a literature review very few articles have been published on Gomisin E (PMID: 16238330).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209002D          

 37 41  0  0  1  0            999 V2000
    6.8829    2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    3.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 16 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022209002D          

 37 41  0  0  1  0            999 V2000
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    1.2140    2.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    3.4429    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 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  5  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150787

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=C3C[C@H](C)[C@H](C)[C@H]2OC(=O)[C@](C)(O)[C@H](C)COC1=C1OCOC1=C3

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1

> <INCHI_KEY>
MLGBLGQFPHASJN-RKZUNUFISA-N

> <FORMULA>
C28H34O9

> <MOLECULAR_WEIGHT>
514.571

> <EXACT_MASS>
514.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.481368534224984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0^{3,7}.0^{8,22}.0^{16,21}]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.122812537666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.30742146079875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.976533853046626

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000001

> <JCHEM_REFRACTIVITY>
133.4569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0^{3,7}.0^{8,22}.0^{16,21}]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one

> <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      12.848   4.791   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.332   4.287   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.764   4.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.770   6.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.440   7.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.103   6.322   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.096   4.782   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.168   3.315   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.853   1.708   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.427   4.006   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.794   2.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.758   1.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.617   6.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.853   8.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.912   8.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.537   6.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.302   5.403   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.842   5.396   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.831   6.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.461   8.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.959   9.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.469  10.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.166  10.450   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.983  11.808   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.194  12.167   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.783  10.803   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.637  12.486   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.471   9.732   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.845   8.572   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.849   9.996   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.230  11.037   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595  10.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.763  11.703   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.258   9.550   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.266   4.263   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.862   4.896   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.030   6.427   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   29                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   18                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14                                                       
CONECT   35   17   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   16                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₉

Average Mass

514.5710 Da

Monoisotopic Mass

514.22028 Da

IUPAC Name

(11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0^{3,7}.0^{8,22}.0^{16,21}]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one

Traditional Name

(11R,12R,15R,24S,25S)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0^{3,7}.0^{8,22}.0^{16,21}]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(OC)=C1OC)C1=C3C[C@H](C)[C@H](C)[C@H]2OC(=O)[C@](C)(O)[C@H](C)COC1=C1OCOC1=C3

InChI Identifier

InChI=1S/C28H34O9/c1-13-8-16-9-19-24(36-12-35-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)37-27(29)28(4,30)14(2)11-34-26/h9-10,13-15,22,30H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1

InChI Key

MLGBLGQFPHASJN-RKZUNUFISA-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
Kadsura coccinea	LOTUS Database	35616633
Schisandra chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Lignan lactone
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Tertiary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Ether
Acetal
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	3.52	ALOGPS
logP	4.12	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.31	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.46 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	5	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

C00000714

Chemspider ID

4476548

KEGG Compound ID

C17817

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Coleman RS, Gurrala SR, Mitra S, Raao A: Asymmetric total synthesis of dibenzocyclooctadiene lignan natural products. J Org Chem. 2005 Oct 28;70(22):8932-41. doi: 10.1021/jo051525i. [PubMed:16238330 ]
Lee IS, Lee HK, Dat NT, Lee MS, Kim JW, Na DS, Kim YH: Lignans with inhibitory activity against NFAT transcription from Schisandra chinensis. Planta Med. 2003 Jan;69(1):63-4. doi: 10.1055/s-2003-37024. [PubMed:12567281 ]
LOTUS database [Link]

Showing NP-Card for (11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one (NP0150787)

MOL for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

3D MOL for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

3D SDF for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

3D-SDF for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

PDB for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

3D PDB for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

SMILES for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

INCHI for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

Structure for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)

3D Structure for NP0150787 ((11r,12r,15r,24s,25s)-12-hydroxy-18,19,20-trimethoxy-11,12,24,25-tetramethyl-4,6,9,14-tetraoxapentacyclo[13.7.3.0³,⁷.0⁸,²².0¹⁶,²¹]pentacosa-1(22),2,7,16(21),17,19-hexaen-13-one)