NP-MRD: Showing NP-Card for (-)-Forskoditerpenoside D (NP0071240)

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Record Information

Version

2.0

Created at

2022-04-28 16:37:57 UTC

Updated at

2022-04-28 16:37:58 UTC

NP-MRD ID

NP0071240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Forskoditerpenoside D

Description

Forskoditerpenoside D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (-)-Forskoditerpenoside D is found in Coleus forskohlii WILLD.BRIQ. and Plectranthus barbatus. Based on a literature review very few articles have been published on forskoditerpenoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218372D          

 42 45  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 13  1  0  0  0  0
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  5 40  1  6  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282218372D          

 42 45  0  0  1  0            999 V2000
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    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    1.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016   -0.7392    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 12 15  1  6  0  0  0
 11 16  1  1  0  0  0
 10 17  1  6  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  6  0  0  0
 34 35  2  0  0  0  0
 32 36  1  6  0  0  0
 32 37  1  1  0  0  0
 37 38  2  0  0  0  0
 20 39  1  6  0  0  0
  5 40  1  6  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@@H]2[C@@]2(C)[C@H](CCC(C)(C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1

> <INCHI_KEY>
VTUVSVLCBDCVJA-ZRHKENGMSA-N

> <FORMULA>
C30H46O12

> <MOLECULAR_WEIGHT>
598.686

> <EXACT_MASS>
598.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.22244232255369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.617923031999998

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199701881521914

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210504278584946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083544054668

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999997

> <JCHEM_REFRACTIVITY>
144.78690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydronaphtho[2,1-b]pyran-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.034   6.105   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.494   8.772   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.184  10.106   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.184  -5.898   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.874  -4.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.566   0.047   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.566   1.493   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.620   3.032   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.777  -2.103   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.030  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   22                                                  
CONECT    5    4    6   19   40                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
CONECT   17   10   18                                                       
CONECT   18   17                                                            
CONECT   19    5   20   34                                                  
CONECT   20   19   21   31   39                                             
CONECT   21   20   22   27                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   20   32                                                       
CONECT   32   31   33   36   37                                             
CONECT   33   32   34                                                       
CONECT   34   33   19   35                                                  
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   32   38                                                       
CONECT   38   37                                                            
CONECT   39   20                                                            
CONECT   40    5                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
6beta,7beta-Diacetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside	ChEBI
6b,7b-Diacetoxy-8,13-epoxy-labd-14-en-11-one-1a-O-b-D-glucopyranoside	Generator
6Β,7β-diacetoxy-8,13-epoxy-labd-14-en-11-one-1α-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₀H₄₆O₁₂

Average Mass

598.6860 Da

Monoisotopic Mass

598.29893 Da

IUPAC Name

(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-6-(acetyloxy)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@](C)(CC(=O)[C@@H]2[C@@]2(C)[C@H](CCC(C)(C)[C@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C

InChI Identifier

InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1

InChI Key

VTUVSVLCBDCVJA-ZRHKENGMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coleus forskohlii WILLD.BRIQ.	Plant	KNApSAcK
Plectranthus barbatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Acetal
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:65908 )
beta-D-glucoside (CHEBI:65908 )
acetate ester (CHEBI:65908 )
cyclic ether (CHEBI:65908 )
labdane diterpenoid (CHEBI:65908 )
diterpene glycoside (CHEBI:65908 )

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	1.31	ALOGPS
logP	0.62	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.79 m³·mol⁻¹	ChemAxon
Polarizability	62.22 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

C00030315

Chemspider ID

28532991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24795561

PDB ID

Not Available

ChEBI ID

65908

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Forskoditerpenoside D (NP0071240)

MOL for NP0071240 ((-)-Forskoditerpenoside D)

3D MOL for NP0071240 ((-)-Forskoditerpenoside D)

3D SDF for NP0071240 ((-)-Forskoditerpenoside D)

3D-SDF for NP0071240 ((-)-Forskoditerpenoside D)

PDB for NP0071240 ((-)-Forskoditerpenoside D)

3D PDB for NP0071240 ((-)-Forskoditerpenoside D)

SMILES for NP0071240 ((-)-Forskoditerpenoside D)

INCHI for NP0071240 ((-)-Forskoditerpenoside D)

Structure for NP0071240 ((-)-Forskoditerpenoside D)

3D Structure for NP0071240 ((-)-Forskoditerpenoside D)