NP-MRD: Showing NP-Card for 14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate (NP0201740)

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Record Information

Version

2.0

Created at

2022-09-04 20:50:32 UTC

Updated at

2022-09-04 20:50:32 UTC

NP-MRD ID

NP0201740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate

Description

14-Hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,16,19-pentaen-15-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate is found in Kadsura heteroclita. 14-Hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,16,19-pentaen-15-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517472D          

 41 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191517472D          

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    2.2289    2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    2.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898    3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    2.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    3.9041    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
  3  4  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
 28 39  1  0  0  0  0
 31 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(C)C(C)(O)C(OC(=O)C(C)=CC)C2=CC(=O)C(OC)=C(OC)C22COC3=C4OCOC4=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O11/c1-8-14(3)28(33)41-26-17-11-18(31)23(35-6)27(36-7)30(17)12-37-25-21(30)16(10-19-24(25)39-13-38-19)22(40-20(32)9-2)15(4)29(26,5)34/h8,10-11,15,22,26,34H,9,12-13H2,1-7H3

> <INCHI_KEY>
KEOVUHLWGGQWOT-UHFFFAOYSA-N

> <FORMULA>
C30H34O11

> <MOLECULAR_WEIGHT>
570.591

> <EXACT_MASS>
570.210111915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08729161461401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.6316028063333325

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.359166617864425

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.459421436965478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3917606427021703

> <JCHEM_POLAR_SURFACE_AREA>
136.05

> <JCHEM_REFRACTIVITY>
146.39299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      12.343  -1.262   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.882  -1.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.729  -0.729   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.037   0.780   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.269  -1.217   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.116  -0.196   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.731  -0.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.825  -2.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.275  -0.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.764  -0.661   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.167  -1.904   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.601   1.016   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.064   0.923   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.376  -0.455   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.225  -1.739   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.161  -0.548   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.849  -1.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.210   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.010   0.737   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.103   2.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.509   2.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.730   3.991   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.205   4.206   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.865   5.087   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.161   4.174   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.076   5.413   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.461   6.825   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.488   3.147   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.515   4.686   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.988   5.136   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.805   3.921   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.341   3.813   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.450   4.882   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.809   4.158   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.541   2.642   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.016   2.428   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.154   1.152   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.618   1.260   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.943   2.645   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.746   6.623   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.357   7.288   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   12   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20   29   39                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37    6   39                                                  
CONECT   39   38   28   31                                                  
CONECT   40   24   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
14-Hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0,.0,.0,]henicosa-4(21),5(9),10,16,19-pentaen-15-yl 2-methylbut-2-enoic acid	Generator
14-Hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,19-pentaen-15-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₄O₁₁

Average Mass

570.5910 Da

Monoisotopic Mass

570.21011 Da

IUPAC Name

14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate

Traditional Name

14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)C(C)(O)C(OC(=O)C(C)=CC)C2=CC(=O)C(OC)=C(OC)C22COC3=C4OCOC4=CC1=C23

InChI Identifier

InChI=1S/C30H34O11/c1-8-14(3)28(33)41-26-17-11-18(31)23(35-6)27(36-7)30(17)12-37-25-21(30)16(10-19-24(25)39-13-38-19)22(40-20(32)9-2)15(4)29(26,5)34/h8,10-11,15,22,26,34H,9,12-13H2,1-7H3

InChI Key

KEOVUHLWGGQWOT-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
Kadsura heteroclita	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Coumaran
Alkyl aryl ether
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	3.16	ALOGPS
logP	2.63	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	136.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.39 m³·mol⁻¹	ChemAxon
Polarizability	58.09 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	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

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 14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate (NP0201740)

MOL for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

3D MOL for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

3D SDF for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

3D-SDF for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

PDB for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

3D PDB for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

SMILES for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

INCHI for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

Structure for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)

3D Structure for NP0201740 (14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-(propanoyloxy)-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-15-yl 2-methylbut-2-enoate)