NP-MRD: Showing NP-Card for Amomaxyz B (NP0351101)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-06-02 03:50:44 UTC

Updated at

2025-07-24 17:37:46 UTC

NP-MRD ID

NP0351101

Natural Product DOI

https://doi.org/10.57994/4090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amomaxyz B

Description

Based on a literature review very few articles have been published on Amomaxyz B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152306142D          

 32 36  0  0  1  0            999 V2000
    4.0374    2.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6623    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    0.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5189    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    1.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4781    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    2.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2785    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    4.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    3.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    2.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2869    2.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 11  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END


  Mrv2104 03152306142D          

 32 36  0  0  1  0            999 V2000
    4.0374    2.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    2.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6623    2.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    1.5551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9077    0.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    1.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5189    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    1.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.7697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4781    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    2.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2785    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    4.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    3.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    4.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756    2.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2869    2.2363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941    3.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    3.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    3.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 11  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(C)(C)[C@]1([H])CC[C@]1(C)O[C@@H](CO)[C@H](C3=CNC4=C3C=CC=C4)[C@@]1([H])CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO2/c1-16-9-10-21-24(19-14-27-22-8-6-5-7-17(19)22)23(15-28)29-26(21,4)12-11-20-18(16)13-25(20,2)3/h5-8,14,18,20-21,23-24,27-28H,1,9-13,15H2,2-4H3/t18-,20-,21-,23+,24-,26+/m1/s1

> <INCHI_KEY>
VQIIYGCKROYBJA-FTIWAEHUSA-N

> <FORMULA>
C26H35NO2

> <MOLECULAR_WEIGHT>
393.571

> <EXACT_MASS>
393.266779371

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.482034292923096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,4R,7S,11R,12S,13R)-12-(1H-indol-3-yl)-1,5,5-trimethyl-8-methylidene-14-oxatricyclo[9.3.0.0^{4,7}]tetradecan-13-yl]methanol

> <JCHEM_LOGP>
5.033498215000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.780668971710877

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.651350948716393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9497352248364423

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
117.46830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4R,7S,11R,12S,13R)-12-(1H-indol-3-yl)-1,5,5-trimethyl-8-methylidene-14-oxatricyclo[9.3.0.0^{4,7}]tetradecan-13-yl]methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  H   UNK     0       7.536   4.163   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.055   4.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.570   4.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.289   2.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.804   2.343   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.009   1.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.775   2.903   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       9.161   1.412   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       7.587   1.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.047   1.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.876   2.936   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.702   1.406   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.510   2.224   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.411   3.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.892   3.049   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.354   1.606   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.098   4.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.387   6.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.073   7.426   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.975   8.505   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.609   7.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.863   6.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.325   5.295   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.767   5.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.022   7.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.834   8.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.621   4.455   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       6.135   4.174   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       5.402   5.782   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.854   6.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.297   5.757   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.296   6.929   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   27                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   27                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅NO₂

Average Mass

393.5710 Da

Monoisotopic Mass

393.26678 Da

IUPAC Name

[(1S,4R,7S,11R,12S,13R)-12-(1H-indol-3-yl)-1,5,5-trimethyl-8-methylidene-14-oxatricyclo[9.3.0.0^{4,7}]tetradecan-13-yl]methanol

Traditional Name

[(1S,4R,7S,11R,12S,13R)-12-(1H-indol-3-yl)-1,5,5-trimethyl-8-methylidene-14-oxatricyclo[9.3.0.0^{4,7}]tetradecan-13-yl]methanol

CAS Registry Number

Not Available

SMILES

[H][C@]12CC(C)(C)[C@]1([H])CC[C@]1(C)O[C@@H](CO)[C@H](C3=CNC4=C3C=CC=C4)[C@@]1([H])CCC2=C

InChI Identifier

InChI=1S/C26H35NO2/c1-16-9-10-21-24(19-14-27-22-8-6-5-7-17(19)22)23(15-28)29-26(21,4)12-11-20-18(16)13-25(20,2)3/h5-8,14,18,20-21,23-24,27-28H,1,9-13,15H2,2-4H3/t18-,20-,21-,23+,24-,26+/m1/s1

InChI Key

VQIIYGCKROYBJA-FTIWAEHUSA-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)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	101131@hrbmu.edu.cn	Harbin Medical University	Libo Wang	2025-06-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Amomum Roxb. Amomum maximum Roxb.		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	5.03	ChemAxon
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.47 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amomaxyz B (NP0351101)

MOL for NP0351101 (Amomaxyz B)

3D MOL for NP0351101 (Amomaxyz B)

3D SDF for NP0351101 (Amomaxyz B)

3D-SDF for NP0351101 (Amomaxyz B)

PDB for NP0351101 (Amomaxyz B)

3D PDB for NP0351101 (Amomaxyz B)

SMILES for NP0351101 (Amomaxyz B)

INCHI for NP0351101 (Amomaxyz B)

Structure for NP0351101 (Amomaxyz B)

3D Structure for NP0351101 (Amomaxyz B)