NP-MRD: Showing NP-Card for Sclerophytin A (NP0080877)

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Record Information

Version

2.0

Created at

2022-04-29 01:51:37 UTC

Updated at

2022-04-29 01:51:37 UTC

NP-MRD ID

NP0080877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sclerophytin A

Description

Sclerophytin A belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. Sclerophytin A is found in Cladiella pachyclados and Virgularia juncea. Sclerophytin A was first documented in 2009 (PMID: 19896844). Based on a literature review a small amount of articles have been published on Sclerophytin A (PMID: 20420415) (PMID: 25663662) (PMID: 21853968) (PMID: 21028899).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.4309    3.3236    1.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    2.2878    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.4471    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.0822    0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.1571   -0.1309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1836   -1.0362   -0.3819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4876   -0.5537   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.7198    0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -0.1533    0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2209    1.0568    0.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7049    1.3129   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0570    1.8342    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    1.0591   -0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3536    1.9353   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.8001   -1.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -0.2385    0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7970   -0.1824    1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -1.4430   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -2.2017    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -2.0919   -0.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1702   -3.1601   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113   -2.5158    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.7866   -0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8557    0.1718   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    3.2907    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    4.2400    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    3.1102    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710    2.8310   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    0.8097    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.0994    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.7043   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.7304   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -0.3934   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.3543   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972   -1.3111   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -1.9125    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.1683    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -2.7267    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -0.8224    1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    0.9057    1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    2.1005   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    1.6296    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    2.9285   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.9816    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918    1.6203   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    2.9763   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.7318   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -0.2624    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -0.6031    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.1984   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -2.0851   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -1.9614    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -3.3033    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.5846   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -3.5557   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -3.9168   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -2.2330    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.9305   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  8  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 13 16  1  0
 16 17  1  0
 16 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  0
 23  9  1  0
  9  5  1  0
  9 10  1  0
 24 11  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  6
  8 36  1  0
  8 37  1  0
  8 38  1  0
  5 31  1  6
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
 10 40  1  1
 11 41  1  6
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  6
  9 39  1  1
M  END


  Mrv1652304292203512D          

 24 26  0  0  1  0            999 V2000
    0.0430    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430   -0.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5279   -0.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3125   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -0.7997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5820   -0.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5820    0.6928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    1.3602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3125    1.6152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5279    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638    2.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0110    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.3872    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  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 12  1  6  0  0  0
  8 13  1  6  0  0  0
  5 13  1  6  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  6  0  0  0
 17 18  2  0  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  1  0  0  0
  3 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0080877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CCC(=C)[C@@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@H](O3)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1

> <INCHI_KEY>
BEAXQAULPSVWQY-QXXRKKQISA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37456377703805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,6R,7R,8R,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecane-9,12,13-triol

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.899123981000001

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16645343668933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.530870165012612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2180538749317025

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
93.83149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R,7R,8R,9R,12S,13S)-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecane-9,12,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.080   1.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.080  -0.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.985  -1.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.450  -1.969   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.915  -1.493   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.820  -0.247   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.820   1.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.915   2.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.450   3.015   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.985   2.539   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.106   4.408   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.794   4.408   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.411   0.523   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.154   2.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.487   1.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.487  -0.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.154  -1.017   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.154  -2.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.154   3.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.487   4.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.820   4.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.364  -2.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.697  -3.005   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.384  -0.723   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   22   23                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    8    5                                                       
CONECT   14    7   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
Sclerophytin-a	MeSH

Chemical Formula

C₂₀H₃₄O₄

Average Mass

338.4880 Da

Monoisotopic Mass

338.24571 Da

IUPAC Name

(1R,2R,6R,7R,8R,9R,12S,13S)-9,13-dimethyl-3-methylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecane-9,12,13-triol

Traditional Name

(1R,2R,6R,7R,8R,9R,12S,13S)-6-isopropyl-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecane-9,12,13-triol

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CCC(=C)[C@@H]2[C@H]3C[C@](C)(O)[C@@H](O)CC[C@@](C)(O)[C@H](O3)[C@H]12

InChI Identifier

InChI=1S/C20H34O4/c1-11(2)13-7-6-12(3)16-14-10-20(5,23)15(21)8-9-19(4,22)18(24-14)17(13)16/h11,13-18,21-23H,3,6-10H2,1-2,4-5H3/t13-,14-,15+,16-,17-,18-,19-,20+/m1/s1

InChI Key

BEAXQAULPSVWQY-QXXRKKQISA-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
Cladiella pachyclados	LOTUS Database	35616633
Virgularia juncea	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Tertiary alcohol
Oxolane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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
logP	1.35	ALOGPS
logP	1.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.83 m³·mol⁻¹	ChemAxon
Polarizability	38.37 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

C00046387

Chemspider ID

9500184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11325231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hassan HM, Khanfar MA, Elnagar AY, Mohammed R, Shaala LA, Youssef DT, Hifnawy MS, El Sayed KA: Pachycladins A-E, prostate cancer invasion and migration inhibitory Eunicellin-based diterpenoids from the red sea soft coral Cladiella pachyclados. J Nat Prod. 2010 May 28;73(5):848-53. doi: 10.1021/np900787p. [PubMed:20420415 ]
Clark JS, Delion L, Farrugia LJ: Synthesis of four diastereomers of sclerophytin F and structural reassignment of several sclerophytin natural products. Chemistry. 2015 Mar 16;21(12):4772-80. doi: 10.1002/chem.201406051. Epub 2015 Feb 6. [PubMed:25663662 ]
Crimmins MT, Stauffer CS, Mans MC: Total syntheses of (+)-vigulariol and (-)-sclerophytin A. Org Lett. 2011 Sep 16;13(18):4890-3. doi: 10.1021/ol201981j. Epub 2011 Aug 19. [PubMed:21853968 ]
Wang B, Ramirez AP, Slade JJ, Morken JP: Enantioselective synthesis of (-)-sclerophytin A by a stereoconvergent epoxide hydrolysis. J Am Chem Soc. 2010 Nov 24;132(46):16380-2. doi: 10.1021/ja108185z. Epub 2010 Oct 28. [PubMed:21028899 ]
Bateman TD, Joshi AL, Moon K, Galitovskaya EN, Upreti M, Chambers TC, McIntosh MC: Synthesis and anticancer activity of sclerophytin-inspired hydroisobenzofurans. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6898-901. doi: 10.1016/j.bmcl.2009.10.079. Epub 2009 Oct 22. [PubMed:19896844 ]

Showing NP-Card for Sclerophytin A (NP0080877)

MOL for NP0080877 (Sclerophytin A)

3D MOL for NP0080877 (Sclerophytin A)

3D SDF for NP0080877 (Sclerophytin A)

3D-SDF for NP0080877 (Sclerophytin A)

PDB for NP0080877 (Sclerophytin A)

3D PDB for NP0080877 (Sclerophytin A)

SMILES for NP0080877 (Sclerophytin A)

INCHI for NP0080877 (Sclerophytin A)

Structure for NP0080877 (Sclerophytin A)

3D Structure for NP0080877 (Sclerophytin A)