NP-MRD: Showing NP-Card for [3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate (NP0215165)

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Record Information

Version

2.0

Created at

2022-09-05 14:40:32 UTC

Updated at

2022-09-05 14:40:32 UTC

NP-MRD ID

NP0215165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate

Description

[3,4,5-Trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. [3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate is found in Salvia greggii. [3,4,5-Trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517092D          

 38 40  0  0  0  0            999 V2000
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   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171517092D          

 38 40  0  0  0  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0997    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    2.9137    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C2(C)C(CCC=C2CO)C1(C)CCC(CO)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O10/c1-16-12-22(38-26-25(35)24(34)23(33)20(37-26)15-36-17(2)32)28(4)19(14-31)6-5-7-21(28)27(16,3)10-8-18(13-30)9-11-29/h6,9,16,20-26,29-31,33-35H,5,7-8,10-15H2,1-4H3

> <INCHI_KEY>
YUICZVHCZMFHJO-UHFFFAOYSA-N

> <FORMULA>
C28H46O10

> <MOLECULAR_WEIGHT>
542.666

> <EXACT_MASS>
542.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.403374133018914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.020686839666667622

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.204227484798995

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210957256643667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5275413290071436

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
139.756

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   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  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.723   1.360   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.723   1.360   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.093   2.666   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.630   4.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.186   5.331   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.537   6.691   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.076   6.745   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.169   4.079   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.892   5.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6   19                                                  
CONECT   19   18                                                            
CONECT   20    4   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   22    2   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   33   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₂₈H₄₆O₁₀

Average Mass

542.6660 Da

Monoisotopic Mass

542.30910 Da

IUPAC Name

[3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate

Traditional Name

[3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C2(C)C(CCC=C2CO)C1(C)CCC(CO)=CCO

InChI Identifier

InChI=1S/C28H46O10/c1-16-12-22(38-26-25(35)24(34)23(33)20(37-26)15-36-17(2)32)28(4)19(14-31)6-5-7-21(28)27(16,3)10-8-18(13-30)9-11-29/h6,9,16,20-26,29-31,33-35H,5,7-8,10-15H2,1-4H3

InChI Key

YUICZVHCZMFHJO-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
Salvia greggii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen 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	1.03	ALOGPS
logP	-0.021	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.76 m³·mol⁻¹	ChemAxon
Polarizability	58.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

72831706

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate (NP0215165)

MOL for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

3D MOL for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

3D SDF for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

PDB for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

3D PDB for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

SMILES for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

INCHI for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

Structure for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)

3D Structure for NP0215165 ([3,4,5-trihydroxy-6-({4-[5-hydroxy-3-(hydroxymethyl)pent-3-en-1-yl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl}oxy)oxan-2-yl]methyl acetate)