NP-MRD: Showing NP-Card for 2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid (NP0175088)

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Record Information

Version

2.0

Created at

2022-09-03 12:28:14 UTC

Updated at

2022-09-03 12:28:14 UTC

NP-MRD ID

NP0175088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid

Description

CHEMBL3632959 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on CHEMBL3632959.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214282D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032214282D          

 37 40  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4790   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  6  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@@H]3OC(=O)C[C@@]4(C)[C@@H](CC[C@@](C)([C@@H]34)[C@@]2(C)CC1)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7/c1-16(13-19(31)24(33)27(4,5)36)17-9-11-29(7)18(17)14-20-23-28(6,15-22(32)37-20)21(10-12-30(23,29)8)26(2,3)25(34)35/h16,19-21,23-24,31,33,36H,9-15H2,1-8H3,(H,34,35)/t16-,19+,20+,21+,23+,24-,28+,29+,30+/m1/s1

> <INCHI_KEY>
KKXUNIAWSGXCIU-BFUVOVAVSA-N

> <FORMULA>
C30H48O7

> <MOLECULAR_WEIGHT>
520.707

> <EXACT_MASS>
520.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.67272904305173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-[(1S,5S,6R,9S,10R,16S)-5,9,10-trimethyl-3-oxo-13-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]propanoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4130242346666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.0269053476379

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.484710908501036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125332186822134

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
140.0234

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[(1S,5S,6R,9S,10R,16S)-5,9,10-trimethyl-3-oxo-13-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.911   2.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.942   1.171   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.448   1.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.924   2.955   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.893   4.100   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.430   3.276   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.461   2.131   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.906   4.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.382   6.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.441   5.216   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.371   4.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.466  -0.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.104  -4.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.564  -6.724   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.627  -3.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.466  -2.786   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.371  -1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   37                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24   25   34                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   23   13   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   12                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₇

Average Mass

520.7070 Da

Monoisotopic Mass

520.34000 Da

IUPAC Name

2-methyl-2-[(1S,5S,6R,9S,10R,16S)-5,9,10-trimethyl-3-oxo-13-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]propanoic acid

Traditional Name

2-methyl-2-[(1S,5S,6R,9S,10R,16S)-5,9,10-trimethyl-3-oxo-13-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@@H]3OC(=O)C[C@@]4(C)[C@@H](CC[C@@](C)([C@@H]34)[C@@]2(C)CC1)C(C)(C)C(O)=O

InChI Identifier

InChI=1S/C30H48O7/c1-16(13-19(31)24(33)27(4,5)36)17-9-11-29(7)18(17)14-20-23-28(6,15-22(32)37-20)21(10-12-30(23,29)8)26(2,3)25(34)35/h16,19-21,23-24,31,33,36H,9-15H2,1-8H3,(H,34,35)/t16-,19+,20+,21+,23+,24-,28+,29+,30+/m1/s1

InChI Key

KKXUNIAWSGXCIU-BFUVOVAVSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
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	3.87	ALOGPS
logP	3.41	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.02 m³·mol⁻¹	ChemAxon
Polarizability	57.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

58914248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122194875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid (NP0175088)

MOL for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

3D MOL for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

3D SDF for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

3D-SDF for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

PDB for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

3D PDB for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

SMILES for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

INCHI for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

Structure for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)

3D Structure for NP0175088 (2-methyl-2-[(1s,5s,6r,9s,10r,16s)-5,9,10-trimethyl-3-oxo-13-[(2r,4s,5r)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]propanoic acid)