NP-MRD: Showing NP-Card for (1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate (NP0198019)

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Record Information

Version

2.0

Created at

2022-09-04 16:23:50 UTC

Updated at

2022-09-04 16:23:51 UTC

NP-MRD ID

NP0198019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate

Description

Trichilinin belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate was first documented in 2007 (PMID: 17893832). Based on a literature review a small amount of articles have been published on Trichilinin (PMID: 24010303) (PMID: 25146759) (PMID: 21355213).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218232D          

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M  END

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M  END


  Mrv1652309042218232D          

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    1.4360    0.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0282    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.9581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8314    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 23  1  1  0  0  0
 26 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]2(C)[C@H](CC=C12)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O8/c1-15(31)37-22-12-21(33)30(6)20-11-23(38-16(2)32)28(4)18(17-9-10-35-13-17)7-8-19(28)29(20,5)26(34)24-25(30)27(22,3)14-36-24/h8-10,13,18,20-26,33-34H,7,11-12,14H2,1-6H3/t18-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
KENJIKRHUJUWFQ-FSWUXODBSA-N

> <FORMULA>
C30H40O8

> <MOLECULAR_WEIGHT>
528.642

> <EXACT_MASS>
528.272318248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.785454106787974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-4-yl acetate

> <JCHEM_LOGP>
1.6340839546666674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.65020451063058

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628266982452335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8559604671852

> <JCHEM_POLAR_SURFACE_AREA>
115.43000000000002

> <JCHEM_REFRACTIVITY>
136.82250000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.520   8.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.946   7.085   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.422   6.867   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.897   5.873   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.323   4.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.799   4.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.225   2.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176   1.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.126   0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.700   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882   0.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.186   1.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.810   3.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.798   4.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.422   5.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.726   6.623   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.908   5.635   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.334   4.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.274   3.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.994   4.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.602   0.157   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.553  -1.055   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.077  -0.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.219  -1.339   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.738  -0.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.680   0.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.298  -0.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.499   1.608   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.053   1.078   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.129   2.065   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.575   1.536   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.865   3.583   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.763   3.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.209   3.655   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.419   5.181   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.700   2.580   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.068   4.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.126   1.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   13   10    5   20                                             
CONECT   20   19                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    7   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   23   26                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₈

Average Mass

528.6420 Da

Monoisotopic Mass

528.27232 Da

IUPAC Name

(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-4-yl acetate

Traditional Name

(1R,2R,4S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H](O)[C@@]2(C)[C@H]3[C@@H](OC[C@]13C)[C@@H](O)[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]2(C)[C@H](CC=C12)C1=COC=C1

InChI Identifier

InChI=1S/C30H40O8/c1-15(31)37-22-12-21(33)30(6)20-11-23(38-16(2)32)28(4)18(17-9-10-35-13-17)7-8-19(28)29(20,5)26(34)24-25(30)27(22,3)14-36-24/h8-10,13,18,20-26,33-34H,7,11-12,14H2,1-6H3/t18-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29+,30+/m1/s1

InChI Key

KENJIKRHUJUWFQ-FSWUXODBSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
17-furanylsteroid skeleton
Steroid ester
1-hydroxysteroid
Hydroxysteroid
Steroid
Naphthofuran
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.63	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.82 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

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

101685516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao XP, Ge ZW, Zhang YF, Lan XH, Zhang BL: [Study on rapid screening and identifying hepatotoxic compounds in toosendan fructus]. Zhongguo Zhong Yao Za Zhi. 2013 Jun;38(11):1820-2. [PubMed:24010303 ]
Pan X, Matsumoto M, Nishimoto Y, Ogihara E, Zhang J, Ukiya M, Tokuda H, Koike K, Akihisa M, Akihisa T: Cytotoxic and nitric oxide production-inhibitory activities of limonoids and other compounds from the leaves and bark of Melia azedarach. Chem Biodivers. 2014 Aug;11(8):1121-39. doi: 10.1002/cbdv.201400190. [PubMed:25146759 ]
Zhang Q, Li QS, Liang JY, Min ZD: [Limonoids from fruits of Melia toosendan]. Yao Xue Xue Bao. 2010 Apr;45(4):475-8. [PubMed:21355213 ]
Zhang Q, Shi Y, Liu XT, Liang JY, Ip NY, Min ZD: Minor limonoids from Melia toosendan and their antibacterial activity. Planta Med. 2007 Oct;73(12):1298-303. doi: 10.1055/s-2007-981618. Epub 2007 Sep 24. [PubMed:17893832 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate (NP0198019)

MOL for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

3D MOL for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

3D SDF for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

3D-SDF for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

PDB for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

3D PDB for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

SMILES for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

INCHI for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

Structure for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)

3D Structure for NP0198019 ((1r,2r,4s,5s,6r,10r,11s,12r,15r,16r,18s,19r)-16-(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-4-yl acetate)