NP-MRD: Showing NP-Card for 9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione (NP0324716)

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Record Information

Version

2.0

Created at

2022-09-12 04:58:05 UTC

Updated at

2022-09-12 04:58:06 UTC

NP-MRD ID

NP0324716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione

Description

9,10,15-Trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2(7),14-diene-6,13-dione belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione is found in Trichoderma reesei. Based on a literature review very few articles have been published on 9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2(7),14-diene-6,13-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206582D          

 36 39  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122206582D          

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  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  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=CC=CC(O)=C1C2C(C)(OC3(O)C2(C)C2=C(CC3(C)O)C(=O)CC(O2)C=CC)C(=O)C(C)=C1O

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

> <INCHI_KEY>
LRXNDKRIWNILNY-UHFFFAOYSA-N

> <FORMULA>
C28H34O8

> <MOLECULAR_WEIGHT>
498.572

> <EXACT_MASS>
498.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07195268875436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),14-diene-6,13-dione

> <JCHEM_LOGP>
2.656215236666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.500084064122138

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.101116868259384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.667176969072158

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
139.8513

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),14-diene-6,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.161   8.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.764   7.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.854   6.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.457   4.618   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.547   3.530   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.150   2.042   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.663   1.642   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.240   0.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.727   1.355   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.124   2.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.817   0.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.304   0.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.420  -1.221   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.510  -2.309   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.933  -1.621   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.903  -2.817   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.235  -2.994   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.714  -2.755   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.114  -4.242   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.518  -3.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.274  -5.046   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.681  -4.734   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.920  -3.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.163  -1.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.033  -0.684   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.209   0.837   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.648   1.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.890   2.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.329   3.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.571   4.980   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.844   0.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.601  -1.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.797  -2.074   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.471  -1.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.389   0.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.843  -0.533   0.000  0.00  0.00           C+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   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   36                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   24   33                                                  
CONECT   33   32                                                            
CONECT   34   25   18   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    8   15                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₈

Average Mass

498.5720 Da

Monoisotopic Mass

498.22537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC=CC=CC(O)=C1C2C(C)(OC3(O)C2(C)C2=C(CC3(C)O)C(=O)CC(O2)C=CC)C(=O)C(C)=C1O

InChI Identifier

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

InChI Key

LRXNDKRIWNILNY-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
Trichoderma reesei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Cyclohexenone
Dihydropyranone
Vinylogous ester
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Ketone
Hemiacetal
Oxacycle
Polyol
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

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

162814350

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione (NP0324716)

MOL for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

3D MOL for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

3D SDF for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

3D-SDF for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

PDB for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

3D PDB for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

SMILES for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

INCHI for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

Structure for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)

3D Structure for NP0324716 (9,10,15-trihydroxy-16-(1-hydroxyhexa-2,4-dien-1-ylidene)-1,9,12,14-tetramethyl-4-(prop-1-en-1-yl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2(7),14-diene-6,13-dione)