NP-MRD: Showing NP-Card for (1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol (NP0308334)

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Record Information

Version

2.0

Created at

2022-09-11 02:02:29 UTC

Updated at

2022-09-11 02:02:29 UTC

NP-MRD ID

NP0308334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol

Description

Parvifoliside belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol is found in Isodon lihsienensis and Isodon parvifolius. (1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol was first documented in 2006 (PMID: 16643043). Based on a literature review very few articles have been published on Parvifoliside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204022D          

 37 42  0  0  1  0            999 V2000
    7.8983    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112204022D          

 37 42  0  0  1  0            999 V2000
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    4.8761    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5545   -0.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6458   -1.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6476    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4350    1.9919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1041    2.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  1  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
  3 20  1  1  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 32  1  1  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0308334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@@]12C[C@@H](C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]31)C(=C)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O11/c1-10-11-6-12(36-22-17(31)16(30)15(29)13(8-27)37-22)18-24-9-35-26(34,25(18,7-11)20(10)32)21(33)19(24)23(2,3)5-4-14(24)28/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
AEHSHPSACZNIDN-QOROFIBHSA-N

> <FORMULA>
C26H40O11

> <MOLECULAR_WEIGHT>
528.595

> <EXACT_MASS>
528.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96673044550727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-12,12-dimethyl-6-methylidene-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-7,9,10,15-tetrol

> <JCHEM_LOGP>
-2.305689521333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203831662891348

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.67584473554559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9721795609847304

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
125.06109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-12,12-dimethyl-6-methylidene-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-7,9,10,15-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.743   1.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.303   1.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.031  -0.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.913  -1.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.326  -1.219   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.471  -2.500   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.153  -3.881   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.690  -3.980   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.373  -5.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.909  -5.460   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.592  -6.841   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.518  -6.642   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.200  -8.023   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.981  -6.543   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.127  -7.824   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.299  -5.162   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.762  -5.063   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.640   0.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.588   1.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.698   0.611   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.069   2.425   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.259   3.953   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.963   3.347   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.964   4.518   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.759   2.689   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.102   1.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.913   0.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.635  -0.430   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.805  -1.960   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.209   0.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.942   1.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.984   2.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.750   3.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.800   4.259   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.404   2.221   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.279   3.718   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.661   5.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   27                                                  
CONECT   19   18   20   21   23                                             
CONECT   20   19    3                                                       
CONECT   21   19    2   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   18   28   35                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   27   36                                                  
CONECT   36   35   23   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₁₁

Average Mass

528.5950 Da

Monoisotopic Mass

528.25706 Da

IUPAC Name

(1R,2S,3S,5S,7R,8S,9S,10S,11R,15S)-12,12-dimethyl-6-methylidene-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-7,9,10,15-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@H](O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@@]12C[C@@H](C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]31)C(=C)[C@H]2O

InChI Identifier

InChI=1S/C26H40O11/c1-10-11-6-12(36-22-17(31)16(30)15(29)13(8-27)37-22)18-24-9-35-26(34,25(18,7-11)20(10)32)21(33)19(24)23(2,3)5-4-14(24)28/h11-22,27-34H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15-,16+,17-,18+,19-,20-,21+,22-,24+,25+,26-/m1/s1

InChI Key

AEHSHPSACZNIDN-QOROFIBHSA-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
Isodon lihsienensis	LOTUS Database	35616633
Isodon parvifolius	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
Kaurane diterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Hemiacetal
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	-2.3	ChemAxon
pKa (Strongest Acidic)	10.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.06 m³·mol⁻¹	ChemAxon
Polarizability	52.97 Å³	ChemAxon
Number of Rings	6	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

C00041078

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

100955927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li LM, Li GY, Huang SX, Li SH, Zhou Y, Xiao WL, Lou LG, Ding LS, Sun HD: 7alpha,20-epoxy-ent-kauranoids from Isodon parvifolius. J Nat Prod. 2006 Apr;69(4):645-9. doi: 10.1021/np0600200. [PubMed:16643043 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol (NP0308334)

MOL for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

3D MOL for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

3D SDF for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

3D-SDF for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

PDB for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

3D PDB for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

SMILES for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

INCHI for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

Structure for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)

3D Structure for NP0308334 ((1r,2s,3s,5s,7r,8s,9s,10s,11r,15s)-12,12-dimethyl-6-methylidene-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-7,9,10,15-tetrol)