NP-MRD: Showing NP-Card for 9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one (NP0202229)

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Record Information

Version

2.0

Created at

2022-09-04 21:24:37 UTC

Updated at

2022-09-04 21:24:37 UTC

NP-MRD ID

NP0202229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one

Description

9,10,11,15-Tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]Pentadec-12-en-3-one belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one is found in Cinnamomum aromaticum. 9,10,11,15-Tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]Pentadec-12-en-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509272D          

 38 42  0  0  0  0            999 V2000
    5.1306    3.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2407    1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224    1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9126    0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321   -0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241509272D          

 38 42  0  0  0  0            999 V2000
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    2.2092    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    2.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    3.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359    2.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.5314    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  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC3C(C)CCC1(O)C23O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O12/c1-11-5-6-23(32)22(4)8-16(28)38-20(11)26(23,35)25(34)13(3)14(7-24(22,25)33)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

> <INCHI_KEY>
CPAGSUNLIDWNFJ-UHFFFAOYSA-N

> <FORMULA>
C26H40O12

> <MOLECULAR_WEIGHT>
544.594

> <EXACT_MASS>
544.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.8746761205861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-2.687726284

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.146875534610839

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.385122325116711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834131337893

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
127.46659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.577   6.624   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.145   5.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.639   4.490   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.882   2.970   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.321   2.420   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.516   3.392   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.955   2.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.150   3.813   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.588   3.264   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.198   1.322   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.637   0.772   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.003   0.350   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.247  -1.170   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.564   0.900   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.369  -0.071   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.700   4.200   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.288   4.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.868   6.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.268   3.661   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.726   4.742   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.049   2.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.461   1.449   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.552   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.647   1.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.946   0.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.124   0.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.557  -0.099   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.718  -1.528   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.475   1.024   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.053   2.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.431   4.582   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.159   6.230   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.044   4.677   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.428   3.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.543   3.471   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.734   4.864   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.769   2.616   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.682   0.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   37                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24   21   25   26   35                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   24   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   19   30   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₂

Average Mass

544.5940 Da

Monoisotopic Mass

544.25198 Da

IUPAC Name

9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one

Traditional Name

9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one

CAS Registry Number

Not Available

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)C1=C(C)C2(O)C(O)(C1)C1(C)CC(=O)OC3C(C)CCC1(O)C23O

InChI Identifier

InChI=1S/C26H40O12/c1-11-5-6-23(32)22(4)8-16(28)38-20(11)26(23,35)25(34)13(3)14(7-24(22,25)33)12(2)10-36-21-19(31)18(30)17(29)15(9-27)37-21/h11-12,15,17-21,27,29-35H,5-10H2,1-4H3

InChI Key

CPAGSUNLIDWNFJ-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
Cinnamomum aromaticum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-1.2	ALOGPS
logP	-2.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.47 m³·mol⁻¹	ChemAxon
Polarizability	54.87 Å³	ChemAxon
Number of Rings	5	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 9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one (NP0202229)

MOL for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

3D MOL for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

3D SDF for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

3D-SDF for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

PDB for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

3D PDB for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

SMILES for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

INCHI for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

Structure for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)

3D Structure for NP0202229 (9,10,11,15-tetrahydroxy-1,6,12-trimethyl-13-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-4-oxatetracyclo[7.6.0.0⁵,¹⁰.0¹¹,¹⁵]pentadec-12-en-3-one)