NP-MRD: Showing NP-Card for 3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione (NP0163418)

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Record Information

Version

2.0

Created at

2022-09-02 22:03:09 UTC

Updated at

2022-09-02 22:03:09 UTC

NP-MRD ID

NP0163418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione

Description

3,10,14,16,21-Pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. 3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione is found in Bacteroides fragilis. Based on a literature review very few articles have been published on 3,10,14,16,21-pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200032D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032200032D          

 41 45  0  0  1  0            999 V2000
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   -1.1966   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.4672    0.0000 C   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
  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 24 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
  6 41  2  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0163418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H](O)C1=CC(=O)C2=C(O)C3=C(CC=C(C)C)C4=C(O)C5=C(O)C=CC(=O)C5=C(O)C4=C3C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O9/c1-12(2)5-7-14-20-25(31(40)23-18(35)10-9-17(34)22(23)29(20)38)26-21(14)30(39)24-19(36)11-15(16(33)8-6-13(3)4)28(37)27(24)32(26)41/h5-6,9-11,16,33-34,38-41H,7-8H2,1-4H3/t16-/m1/s1

> <INCHI_KEY>
GZLGDGNAPRORBA-MRXNPFEDSA-N

> <FORMULA>
C32H28O9

> <MOLECULAR_WEIGHT>
556.567

> <EXACT_MASS>
556.173332482

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
59.8331241331759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,10,14,16,21-pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.6201957366666665

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.406305624188493

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.188383843721243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.105919638729695

> <JCHEM_POLAR_SURFACE_AREA>
172.58999999999997

> <JCHEM_REFRACTIVITY>
161.53960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,10,14,16,21-pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione

> <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       6.147   8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.481   7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.814   8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.481   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.147   5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.147   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   2.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.899   3.059   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.375   4.524   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.930   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.436   2.235   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.912   3.699   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.466   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.990  -0.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.484  -0.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.008  -2.159   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.454   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.947   0.130   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.471  -1.335   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.917   1.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.377   1.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.346   0.130   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.822  -1.335   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.251  -2.984   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.234  -1.199   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.264  -2.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.770  -2.023   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.801  -3.167   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.246  -0.558   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.395   3.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.919   4.524   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.901   2.739   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    7   21                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   38                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   24   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    6   21                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₉

Average Mass

556.5670 Da

Monoisotopic Mass

556.17333 Da

IUPAC Name

3,10,14,16,21-pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione

Traditional Name

3,10,14,16,21-pentahydroxy-6-[(1R)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H](O)C1=CC(=O)C2=C(O)C3=C(CC=C(C)C)C4=C(O)C5=C(O)C=CC(=O)C5=C(O)C4=C3C(O)=C2C1=O

InChI Identifier

InChI=1S/C32H28O9/c1-12(2)5-7-14-20-25(31(40)23-18(35)10-9-17(34)22(23)29(20)38)26-21(14)30(39)24-19(36)11-15(16(33)8-6-13(3)4)28(37)27(24)32(26)41/h5-6,9-11,16,33-34,38-41H,7-8H2,1-4H3/t16-/m1/s1

InChI Key

GZLGDGNAPRORBA-MRXNPFEDSA-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
Bacteroides fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.57	ALOGPS
logP	0.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	161.54 m³·mol⁻¹	ChemAxon
Polarizability	59.83 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

78436803

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 3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione (NP0163418)

MOL for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

3D MOL for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

3D SDF for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

3D-SDF for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

PDB for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

3D PDB for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

SMILES for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

INCHI for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

Structure for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)

3D Structure for NP0163418 (3,10,14,16,21-pentahydroxy-6-[(1r)-1-hydroxy-4-methylpent-3-en-1-yl]-12-(3-methylbut-2-en-1-yl)pentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1,3,6,9,11,13,15,17,20-nonaene-5,8,19-trione)