NP-MRD: Showing NP-Card for Tenuistones D (NP0351151)

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Record Information

Version

2.0

Created at

2025-06-12 00:21:10 UTC

Updated at

2025-10-12 03:41:08 UTC

NP-MRD ID

NP0351151

Natural Product DOI

https://doi.org/10.57994/4140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenuistones D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01042301082D          

 44 48  0  0  1  0            999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0351151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=C)[C@@H](OC3=C(OC)C=C4OC(C5=CC=C(OC)C(O)=C5)=C(OC)C(=O)C4=C3O)[C@@]1([H])[C@@H](CC[C@@]2(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O9/c1-16(2)19-12-13-33(4,37)20-10-8-17(3)29(25(19)20)42-31-24(39-6)15-23-26(27(31)35)28(36)32(40-7)30(41-23)18-9-11-22(38-5)21(34)14-18/h9,11,14-16,19-20,25,29,34-35,37H,3,8,10,12-13H2,1-2,4-7H3/t19-,20+,25-,29+,33+/m0/s1

> <INCHI_KEY>
BWZBZBZIQCDRCB-OBJYLSEYSA-N

> <FORMULA>
C33H40O9

> <MOLECULAR_WEIGHT>
580.674

> <EXACT_MASS>
580.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.422915215456165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(1S,4aR,5R,8S,8aS)-5-hydroxy-5-methyl-2-methylidene-8-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

> <JCHEM_LOGP>
5.365617055666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.48291921766501

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.684778842860145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8970732063487876

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000001

> <JCHEM_REFRACTIVITY>
158.57639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1S,4aR,5R,8S,8aS)-5-hydroxy-8-isopropyl-5-methyl-2-methylidene-octahydronaphthalen-1-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JAN-23         0                                  
HETATM    1  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       1.334  -8.470   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.000  -6.160   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.611 -11.370   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.057 -11.370   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.199  -7.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337   0.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   39                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   33                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   29                                             
CONECT   20   19                                                            
CONECT   21   19   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   16                                                            
CONECT   33   13   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   10   38                                                  
CONECT   38   37    5                                                       
CONECT   39    9                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₉

Average Mass

580.6740 Da

Monoisotopic Mass

580.26723 Da

IUPAC Name

6-{[(1S,4aR,5R,8S,8aS)-5-hydroxy-5-methyl-2-methylidene-8-(propan-2-yl)-decahydronaphthalen-1-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one

Traditional Name

6-{[(1S,4aR,5R,8S,8aS)-5-hydroxy-8-isopropyl-5-methyl-2-methylidene-octahydronaphthalen-1-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=C)[C@@H](OC3=C(OC)C=C4OC(C5=CC=C(OC)C(O)=C5)=C(OC)C(=O)C4=C3O)[C@@]1([H])[C@@H](CC[C@@]2(C)O)C(C)C

InChI Identifier

InChI=1S/C33H40O9/c1-16(2)19-12-13-33(4,37)20-10-8-17(3)29(25(19)20)42-31-24(39-6)15-23-26(27(31)35)28(36)32(40-7)30(41-23)18-9-11-22(38-5)21(34)14-18/h9,11,14-16,19-20,25,29,34-35,37H,3,8,10,12-13H2,1-2,4-7H3/t19-,20+,25-,29+,33+/m0/s1

InChI Key

BWZBZBZIQCDRCB-OBJYLSEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.37	ChemAxon
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.58 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tenuistones D (NP0351151)

MOL for NP0351151 (Tenuistones D)

3D MOL for NP0351151 (Tenuistones D)

3D SDF for NP0351151 (Tenuistones D)

3D-SDF for NP0351151 (Tenuistones D)

PDB for NP0351151 (Tenuistones D)

3D PDB for NP0351151 (Tenuistones D)

SMILES for NP0351151 (Tenuistones D)

INCHI for NP0351151 (Tenuistones D)

Structure for NP0351151 (Tenuistones D)

3D Structure for NP0351151 (Tenuistones D)