NP-MRD: Showing NP-Card for fumionoceroid A (NP0332714)

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Record Information

Version

2.0

Created at

2024-03-21 17:51:30 UTC

Updated at

2024-09-16 20:04:21 UTC

NP-MRD ID

NP0332714

Natural Product DOI

https://doi.org/10.57994/1975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fumionoceroid A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212417512D          

 33 36  0  0  1  0            999 V2000
   -3.7461    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.8960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0606    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    2.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6515    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    2.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2481    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 13 33  2  0  0  0  0
M  END


  Mrv2104 03212417512D          

 33 36  0  0  1  0            999 V2000
   -3.7461    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    1.8960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0606    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    2.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6515    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    3.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    2.0392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2481    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5303    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 13 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@H](C)[C@@](C)(CC[C@H]3C(=C)CC[C@@]4([H])C(C)(C)CCC[C@]34C)C1=CC[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-20-10-14-25-27(3,4)17-9-18-30(25,8)22(20)16-19-29(7)21(2)11-12-23-24(29)13-15-26(31)28(23,5)6/h13,21-23,25-26,31H,1,9-12,14-19H2,2-8H3/t21-,22+,23-,25+,26+,29-,30-/m1/s1

> <INCHI_KEY>
BUQJUAUEYJTJPA-WVMVAISTSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.716528267269474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R,8aR)-5-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-1,1,5,6-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ol

> <JCHEM_LOGP>
7.808264016000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.39839383330599

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749425373119594

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.73879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,6R,8aR)-5-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-1,1,5,6-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0      -6.993   4.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.476   4.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.476   5.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.003   3.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.013   1.825   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.496   2.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.970   3.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.980   2.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.960   4.719   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -4.949   5.899   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -3.433   6.166   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.916   6.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.926   5.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.453   3.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.463   2.627   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.590   5.521   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   13                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Mass

426.7290 Da

Monoisotopic Mass

426.38617 Da

IUPAC Name

(2S,5R,6R,8aR)-5-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-1,1,5,6-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-ol

Traditional Name

(2S,5R,6R,8aR)-5-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-1,1,5,6-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@H](C)[C@@](C)(CC[C@H]3C(=C)CC[C@@]4([H])C(C)(C)CCC[C@]34C)C1=CC[C@H](O)C2(C)C

InChI Identifier

InChI=1S/C30H50O/c1-20-10-14-25-27(3,4)17-9-18-30(25,8)22(20)16-19-29(7)21(2)11-12-23-24(29)13-15-26(31)28(23,5)6/h13,21-23,25-26,31H,1,9-12,14-19H2,2-8H3/t21-,22+,23-,25+,26+,29-,30-/m1/s1

InChI Key

BUQJUAUEYJTJPA-WVMVAISTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	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
fumigatus		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	7.81	ChemAxon
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.74 m³·mol⁻¹	ChemAxon
Polarizability	53.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for fumionoceroid A (NP0332714)

MOL for NP0332714 (fumionoceroid A)

3D MOL for NP0332714 (fumionoceroid A)

3D SDF for NP0332714 (fumionoceroid A)

3D-SDF for NP0332714 (fumionoceroid A)

PDB for NP0332714 (fumionoceroid A)

3D PDB for NP0332714 (fumionoceroid A)

SMILES for NP0332714 (fumionoceroid A)

INCHI for NP0332714 (fumionoceroid A)

Structure for NP0332714 (fumionoceroid A)

3D Structure for NP0332714 (fumionoceroid A)