NP-MRD: Showing NP-Card for (1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one (NP0207084)

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Record Information

Version

2.0

Created at

2022-09-05 03:33:40 UTC

Updated at

2022-09-05 03:33:40 UTC

NP-MRD ID

NP0207084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one

Description

Dihydrotrichodimerol belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one is found in Penicillium terrestre. (1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one was first documented in 2005 (PMID: 16392677). Based on a literature review a significant number of articles have been published on dihydrotrichodimerol (PMID: 30663360) (PMID: 26341482) (PMID: 20415482) (PMID: 19418099) (PMID: 16392676).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205332D          

 36 40  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052205332D          

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0207084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CCC(=O)C1=C(O)[C@@]2(C)C3C(=C(O)\C=C\C=C\C)C(=O)[C@@]4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15?/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
VXNANBMCYPZBSM-VPIXFZJBSA-N

> <FORMULA>
C28H34O8

> <MOLECULAR_WEIGHT>
498.572

> <EXACT_MASS>
498.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.050383533114235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4R,8S,10R,11R)-13-[(4E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0^{3,8}.0^{4,14}.0^{7,11}]tetradec-12-en-5-one

> <JCHEM_LOGP>
3.3854134033333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.551582239969012

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.946223852195848

> <JCHEM_PKA_STRONGEST_BASIC>
-4.143237279538683

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
136.5188

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,8S,10R,11R)-13-[(4E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0^{3,8}.0^{4,14}.0^{7,11}]tetradec-12-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.352   7.823   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.553   6.296   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.331   5.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.531   3.833   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.691   2.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.488   1.348   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.059   0.926   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.948   0.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.826  -1.623   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.059  -3.264   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.630  -2.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.200  -4.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.911  -2.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.536  -1.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.893  -2.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.407  -2.169   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.084  -4.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.852  -5.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.037  -6.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.805  -7.704   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.990  -9.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.658   0.331   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.493   1.899   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.854   1.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.419   2.795   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.573   1.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.865   0.103   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.485  -0.483   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.709   1.458   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.595   0.130   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.065   1.120   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.619  -1.395   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.072  -0.798   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.775  -2.750   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.889  -1.422   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.412  -2.452   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   35                                             
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   13   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27   11   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
Tetrahydrotrichodimerol	MeSH

Chemical Formula

C₂₈H₃₄O₈

Average Mass

498.5720 Da

Monoisotopic Mass

498.22537 Da

IUPAC Name

(1S,3R,4R,8S,10R,11R)-13-[(4E)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0^{3,8}.0^{4,14}.0^{7,11}]tetradec-12-en-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\CCC(=O)C1=C(O)[C@@]2(C)C3C(=C(O)\C=C\C=C\C)C(=O)[C@@]4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@]21O

InChI Identifier

InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15?/t19?,20?,23-,24-,25+,26+,27-,28-/m1/s1

InChI Key

VXNANBMCYPZBSM-VPIXFZJBSA-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
Penicillium terrestre	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Para-dioxane
Vinylogous acid
Tetrahydrofuran
Cyclic alcohol
Ketone
Hemiacetal
Oxacycle
Polyol
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.39	ChemAxon
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.52 m³·mol⁻¹	ChemAxon
Polarizability	52.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

139587822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu W, Gu Q, Zhu W, Cui C, Fan G: Dihydrotrichodimerol and tetrahydrotrichodimerol, two new bisorbicillinoids, from a marine-derived Penicillium terrestre. J Antibiot (Tokyo). 2005 Oct;58(10):621-4. doi: 10.1038/ja.2005.85. [PubMed:16392677 ]
Peng XP, Li G, Ji LX, Li YX, Lou HX: Acrepyrone A, a new gamma-pyrone derivative from an endophytic fungus, Acremonium citrinum SS-g13. Nat Prod Res. 2020 Apr;34(8):1091-1096. doi: 10.1080/14786419.2018.1548462. Epub 2019 Jan 19. [PubMed:30663360 ]
Nirlane da Costa Souza P, Luiza Bim Grigoletto T, Alberto Beraldo de Moraes L, Abreu LM, Henrique Souza Guimaraes L, Santos C, Ribeiro Galvao L, Gomes Cardoso P: Production and chemical characterization of pigments in filamentous fungi. Microbiology (Reading). 2016 Jan;162(1):12-22. doi: 10.1099/mic.0.000168. Epub 2015 Sep 3. [PubMed:26341482 ]
Balde ES, Andolfi A, Bruyere C, Cimmino A, Lamoral-Theys D, Vurro M, Damme MV, Altomare C, Mathieu V, Kiss R, Evidente A: Investigations of fungal secondary metabolites with potential anticancer activity. J Nat Prod. 2010 May 28;73(5):969-71. doi: 10.1021/np900731p. [PubMed:20415482 ]
Evidente A, Andolfi A, Cimmino A, Ganassi S, Altomare C, Favilla M, De Cristofaro A, Vitagliano S, Agnese Sabatini M: Bisorbicillinoids produced by the fungus Trichoderma citrinoviride affect feeding preference of the aphid Schizaphis graminum. J Chem Ecol. 2009 May;35(5):533-41. doi: 10.1007/s10886-009-9632-6. Epub 2009 May 6. [PubMed:19418099 ]
Lee D, Lee JH, Cai XF, Shin JC, Lee K, Hong YS, Lee JJ: Fungal metabolites, sorbicillinoid polyketides and their effects on the activation of peroxisome proliferator-activated receptor gamma. J Antibiot (Tokyo). 2005 Oct;58(10):615-20. doi: 10.1038/ja.2005.84. [PubMed:16392676 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one (NP0207084)

MOL for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

3D MOL for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

3D SDF for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

3D-SDF for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

PDB for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

3D PDB for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

SMILES for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

INCHI for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

Structure for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)

3D Structure for NP0207084 ((1s,3r,4r,8s,10r,11r)-13-[(4e)-hex-4-enoyl]-3,10,12-trihydroxy-6-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0³,⁸.0⁴,¹⁴.0⁷,¹¹]tetradec-12-en-5-one)