NP-MRD: Showing NP-Card for 4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid (NP0061754)

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Record Information

Version

1.0

Created at

2022-04-28 06:29:02 UTC

Updated at

2022-04-28 06:29:02 UTC

NP-MRD ID

NP0061754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid

Description

(4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. 4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid is found in Senecio elegans. It was first documented in 2022 (PMID: 35483916). Based on a literature review a significant number of articles have been published on (4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate (PMID: 35483915) (PMID: 35483914) (PMID: 35483913) (PMID: 35483912).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.3553   -0.8130   -0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -0.5205   -1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -0.3265   -0.1177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9813   -1.5807    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    0.0878   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    0.2372   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    0.3255    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.7170   -0.0427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0440    2.0572    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    3.1850    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    3.3550    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833    4.1517    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    3.6384    1.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    2.3928    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4629    1.4222    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903    0.3092    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -0.1196   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.2151   -1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -1.6927   -1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -1.6438   -0.0981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3663   -2.4112    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -2.3611    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -0.2765    0.4634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5504   -0.3656    1.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548   -0.3404   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.4401    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -1.9080   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400   -1.3769   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    0.3804   -1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    0.4702    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326   -1.4576    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -1.8060    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -2.4658    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375    0.8044   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753    4.4088    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    3.1325   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    2.7337    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871    5.1638    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705    1.1330    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    1.8781    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    0.3632   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -2.0185   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -0.8927   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.7515   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -1.1404   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -2.0220    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -3.4608    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538   -2.4885   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -3.3321    0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    0.5461    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.2306    2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.4348    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  1
 14 13  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 23  8  1  0
 10  9  1  0
 23 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  4 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  6
 15 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 12 38  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
M  END


  Mrv1652304282208292D          

 24 26  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.5951    0.0000 C   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
    2.2534   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -1.7754    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  1  0  0  0
  3 23  1  6  0  0  0
  3 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@@H]1C2=C(CC3=CCC[C@](C)(O)[C@@]13C)OC=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-14-8-7-9-19(4,22)20(14,17)5/h8,11-12,17,22H,6-7,9-10H2,1-5H3/t12-,17+,19-,20+/m0/s1

> <INCHI_KEY>
MJGCVTXRSBGNOQ-PBDPQADMSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.127126565283604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.841256048999999

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.40582858102291

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8168751436090473

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
93.4175

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.320  -0.034   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.852   0.127   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.478  -1.280   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.710   1.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.206  -4.566   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.483  -3.314   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5   10   22                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19    8                                                       
CONECT   21   18                                                            
CONECT   22    4                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
(4S,4AR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,4ah,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₂₈O₄

Average Mass

332.4400 Da

Monoisotopic Mass

332.19876 Da

IUPAC Name

(4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate

Traditional Name

(4S,4aR,5S)-5-hydroxy-3,4a,5-trimethyl-4H,6H,7H,9H-naphtho[2,3-b]furan-4-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@@H]1C2=C(CC3=CCC[C@](C)(O)[C@@]13C)OC=C2C

InChI Identifier

InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-14-8-7-9-19(4,22)20(14,17)5/h8,11-12,17,22H,6-7,9-10H2,1-5H3/t12-,17+,19-,20+/m0/s1

InChI Key

MJGCVTXRSBGNOQ-PBDPQADMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Senecio elegans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids

Alternative Parents

Substituents

Furoeremophilane sesquiterpenoid
Naphthofuran
Benzofuran
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Tertiary alcohol
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	4.3	ALOGPS
logP	3.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.42 m³·mol⁻¹	ChemAxon
Polarizability	37.13 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

162897119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida Y, Kan H, Sakurai K, Horimoto Y, Hayashi E, Iida A, Okamura N, Oishi K, Matsukawa N: APOE varepsilon4 dose associates with increased brain iron and beta-amyloid via blood-brain barrier dysfunction. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2021-328519. doi: 10.1136/jnnp-2021-328519. [PubMed:35483916 ]
Cacciaguerra L, Pagani E, Radaelli M, Mesaros S, Martinelli V, Ivanovic J, Drulovic J, Filippi M, Rocca MA: MR T2-relaxation time as an indirect measure of brain water content and disease activity in NMOSD. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-328956. doi: 10.1136/jnnp-2022-328956. [PubMed:35483915 ]
Broomfield NM, West R, Barber M, Quinn TJ, Gillespie D, Walters M, House A: TEARS: a longitudinal investigation of the prevalence, psychological associations and trajectory of poststroke emotionalism. J Neurol Neurosurg Psychiatry. 2022 Apr 28. pii: jnnp-2022-329042. doi: 10.1136/jnnp-2022-329042. [PubMed:35483914 ]
Khankari J, Yu Y, Ouyang J, Hussein R, Do HM, Heit JJ, Zaharchuk G: Automated detection of arterial landmarks and vascular occlusions in patients with acute stroke receiving digital subtraction angiography using deep learning. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2021-018638. doi: 10.1136/neurintsurg-2021-018638. [PubMed:35483913 ]
Adeeb N, Dibas M, Diestro JDB, Phan K, Cuellar-Saenz HH, Sweid A, Lay SV, Guenego A, Aslan A, Renieri L, Sundararajan SH, Saliou G, Mohlenbruch M, Regenhardt RW, Vranic JE, Lylyk I, Foreman PM, Vachhani JA, Zupancic V, Hafeez MU, Rutledge C, Waqas M, Tutino VM, Rabinov JD, Ren Y, Schirmer CM, Piano M, Kuhn AL, Michelozzi C, Elens S, Starke RM, Hassan A, Salehani A, Brehm A, MohammedAli M, Jones J, Psychogios M, Spears J, Lubicz B, Panni P, Puri AS, Pero G, Griessenauer CJ, Asadi H, Siddiqui A, Ducruet A, Albuquerque FC, Du R, Kan P, Kalousek V, Lylyk P, Stapleton CJ, Boddu S, Knopman J, Aziz-Sultan MA, Limbucci N, Jabbour P, Cognard C, Patel AB, Dmytriw AA: Comparing treatment outcomes of various intracranial bifurcation aneurysms locations using the Woven EndoBridge (WEB) device. J Neurointerv Surg. 2022 Apr 28. pii: neurintsurg-2022-018694. doi: 10.1136/neurintsurg-2022-018694. [PubMed:35483912 ]

Showing NP-Card for 4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid (NP0061754)

MOL for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

3D MOL for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

3D SDF for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

3D-SDF for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

PDB for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

3D PDB for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

SMILES for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

INCHI for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

Structure for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)

3D Structure for NP0061754 (4,4a,5,6,7,9-Hexahydro-5-hydroxy-3,4a,5-trimethylnaphtho[2,3-b]furan-4-yl ester 2-methylbutanoic acid)