NP-MRD: Showing NP-Card for (3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde (NP0301988)

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Record Information

Version

2.0

Created at

2022-09-10 15:16:12 UTC

Updated at

2022-09-10 15:16:12 UTC

NP-MRD ID

NP0301988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde

Description

SCHEMBL21003445 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde is found in Hericium erinaceus. Based on a literature review very few articles have been published on SCHEMBL21003445.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217162D          

 34 37  0  0  1  0            999 V2000
    0.9335    3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102217162D          

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0301988

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H]1C[C@@H]2C3=C(CC[C@]3(C)CC[C@@]2(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1C=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
ZQHNREXELVXBCG-FTNJZTBDSA-N

> <FORMULA>
C27H42O7

> <MOLECULAR_WEIGHT>
478.626

> <EXACT_MASS>
478.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.54007567779969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,5aR,6S,9S,10aR)-9-ethoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_LOGP>
2.3040100639999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403064635551647

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24575900181245

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
128.84980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9S,10aR)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.742   6.549   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.060   5.042   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.915   4.013   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.232   2.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.728   2.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   0.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.911   0.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.873   2.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.465   3.518   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.548   4.614   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.975   3.908   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.314   1.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.242  -0.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.757  -0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.734  -1.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.066  -1.832   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.529  -1.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.682  -0.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.096  -2.060   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.176  -0.953   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.808  -2.449   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.670  -2.879   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.038  -4.374   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.517  -4.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.628  -3.738   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.107  -4.168   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.261  -2.243   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.372  -1.177   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.782  -1.813   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.415  -0.317   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.012   0.026   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.013   1.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.363   2.257   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.453   3.794   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    7   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    6   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   20   32                                                       
CONECT   32   31    4   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₇

Average Mass

478.6260 Da

Monoisotopic Mass

478.29305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCO[C@H]1C[C@@H]2C3=C(CC[C@]3(C)CC[C@@]2(C)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1C=O)C(C)C

InChI Identifier

InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25+,26-,27-/m1/s1

InChI Key

ZQHNREXELVXBCG-FTNJZTBDSA-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
Hericium erinaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Aldehyde
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

103884516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100915777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde (NP0301988)

MOL for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

3D MOL for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

3D SDF for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

3D-SDF for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

PDB for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

3D PDB for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

SMILES for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

INCHI for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

Structure for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)

3D Structure for NP0301988 ((3ar,5ar,6s,9s,10ar)-9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2h,3h,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene-8-carbaldehyde)