NP-MRD: Showing NP-Card for (1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate (NP0168292)

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Record Information

Version

1.0

Created at

2022-09-03 04:03:59 UTC

Updated at

2022-09-03 04:03:59 UTC

NP-MRD ID

NP0168292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate

Description

Asebotoxin V belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton. (1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate is found in Pieris formosa. It was first documented in 1983 (PMID: 6406304). Based on a literature review very few articles have been published on Asebotoxin V.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206042D          

 34 37  0  0  1  0            999 V2000
    0.2672    2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    2.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493    1.6324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6677    1.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8820    2.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    3.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    3.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    1.2466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4695    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0427    0.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    0.7966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3719    0.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7060    2.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.0771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2413   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3896   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7927    0.5141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2084   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.9106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6901    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.0268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4392    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.9387    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
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  9 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 12 18  1  0  0  0  0
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 14 21  1  0  0  0  0
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  6 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
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    4.1104    0.0584    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    1.0733   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.1577    0.7484 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2828   -2.1125    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032206042D          

 34 37  0  0  1  0            999 V2000
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 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0168292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O9/c1-7-17(28)34-19-20(33-12(2)26)25(32)15(10-16(27)21(25,3)4)23(6,31)14-9-8-13-18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3/t13-,14+,15+,16+,18-,19-,20-,22-,23-,24-,25+/m1/s1

> <INCHI_KEY>
JJRZRLHOOJBTFY-XOMXQSAFSA-N

> <FORMULA>
C25H40O9

> <MOLECULAR_WEIGHT>
484.586

> <EXACT_MASS>
484.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.668388125917865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-2-yl propanoate

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.5506262986666659

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.95503848886499

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.990109344062272

> <JCHEM_PKA_STRONGEST_BASIC>
-2.938728226635063

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
119.08999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-2-yl propanoate

> <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       0.499   5.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.034   5.458   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.909   4.190   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.249   2.799   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.444   4.314   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.319   3.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.846   3.351   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.246   4.838   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.159   5.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.671   5.531   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.559   7.415   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.009   2.327   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.343   3.830   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.963   0.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.413   0.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.355   1.487   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.894   1.441   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.487   2.759   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.651   3.767   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.228   4.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.736  -0.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.917  -1.132   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.035  -1.515   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.236   0.236   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.461  -1.179   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.865  -1.122   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.121   0.327   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.346   0.960   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.122  -0.371   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.477   1.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.155   2.727   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.747   1.917   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.820   3.146   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.216   1.752   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    6   24   31                                             
CONECT   31   30   32                                                       
CONECT   32   31   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₉

Average Mass

484.5860 Da

Monoisotopic Mass

484.26723 Da

IUPAC Name

(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-2-yl propanoate

Traditional Name

(1R,2S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecan-2-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@]2(O)[C@@H](C[C@H](O)C2(C)C)[C@](C)(O)[C@@H]2CC[C@@H]3[C@@H](O)[C@]12C[C@@]3(C)O

InChI Identifier

InChI=1S/C25H40O9/c1-7-17(28)34-19-20(33-12(2)26)25(32)15(10-16(27)21(25,3)4)23(6,31)14-9-8-13-18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3/t13-,14+,15+,16+,18-,19-,20-,22-,23-,24-,25+/m1/s1

InChI Key

JJRZRLHOOJBTFY-XOMXQSAFSA-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
Pieris formosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucothol and grayanotoxane diterpenoids. These are diterpenoids with a structure based either on the leucothol or the grayanotoxane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Leucothol and grayanotoxane diterpenoids

Alternative Parents

Substituents

Grayanotoxane diterpenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	1.11	ALOGPS
logP	-0.55	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.99	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.09 m³·mol⁻¹	ChemAxon
Polarizability	50.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00050006

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

75124256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harada N: [Pharmacological studies on the mechanisms of asebotoxin III-induced centrogenic pulmonary hemorrhagic edema in guinea pigs]. Nihon Yakurigaku Zasshi. 1983 Feb;81(2):105-13. [PubMed:6406304 ]
LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate (NP0168292)

MOL for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

3D MOL for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

3D SDF for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

3D-SDF for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

PDB for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

3D PDB for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

SMILES for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

INCHI for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

Structure for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)

3D Structure for NP0168292 ((1r,2s,3r,4r,6s,8s,9r,10r,13r,14r,16r)-3-(acetyloxy)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecan-2-yl propanoate)