NP-MRD: Showing NP-Card for 15-acetoxy scirpenol (NP0137531)

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Record Information

Version

2.0

Created at

2022-05-30 16:55:15 UTC

Updated at

2022-05-30 16:55:15 UTC

NP-MRD ID

NP0137531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-acetoxy scirpenol

Description

Ergocristine belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone. Ingestion of ergoline alkaloids is known to cause the disease ergotism. Ergocristine is a very strong basic compound (based on its pKa). Ergocristine is a potentially toxic compound. Ergocristine is an alkaloid of the ergoline family. Ergoline alkaloids tend to act as a group, producing complex and variable effects of partial agonism or antagonism at adrenergic, dopaminergic, and serotonergic receptors. Ergometrine is also known to have a non-receptor specific oxytocic activity. In particular, ergoline alkaloids have been shown to have the significant affinity towards the 5-HT1 and 5-HT2 serotonin receptors, D1 and D2 dopamine receptors, and alpha-adrenergic receptors. 15-acetoxy scirpenol is found in Fusarium sambucinum and Fusarium sulphureum. If necessary, a sympathetic nerve blockade may be carried out, such as brachial plexus blockade.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.7863    3.7142    2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    2.7460    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    2.9612    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    1.6579    0.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    0.7872   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -0.3433   -0.6440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0844   -1.2104   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.6703   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -2.0576    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -2.6956    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.8651    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.2575    0.5194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7560   -0.6362    1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119   -0.1193    0.9497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6701   -1.0612    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8187   -2.3269    0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -0.9401   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9023   -0.4709   -2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.1906   -1.1481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413    1.0269   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.9902   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9471    2.2657    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    1.4586   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356    3.7216    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.4699    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.7160    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.3767    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    1.4014   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632   -0.6447   -2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.1140   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.9329   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -2.5559   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -2.2540    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -3.7718    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -2.5961    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -2.1744    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.0991    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.2374    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -0.6198   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308   -2.7096    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569   -1.8549   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -0.3634   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    0.7351   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    2.0965   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.0238   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.6609    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.1071   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 12  6  1  0
 21 14  1  0
 21 23  1  1
 19  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  6
 14 38  1  1
 15 39  1  6
 16 40  1  0
 17 41  1  6
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
M  END


  Mrv0541 09061400492D          

 23 26  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148   -1.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
IRXDUBNENLKYTC-UHFFFAOYSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.3689

> <EXACT_MASS>
324.1572885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.22176088218522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
-0.06412580500000041

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.505241415439805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975677325389725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.427785626626804

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
79.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       8.235   2.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.614  -3.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.947  -1.472   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.691   0.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.291   0.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.579   3.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.006  -0.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.534   3.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.835   2.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.296  -2.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.179   2.432   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.749   1.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.284   0.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.544   3.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.747   0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.035   0.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.551   1.828   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.948  -3.721   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.785   2.125   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.215  -0.572   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.325  -1.436   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.069   1.570   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.071   3.500   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   16                                                       
CONECT    6    9   11                                                       
CONECT    7   16   21                                                       
CONECT    8   17   22                                                       
CONECT    9    1    4    6                                                  
CONECT   10    2   18   21                                                  
CONECT   11    6   16   23                                                  
CONECT   12   13   14   19                                                  
CONECT   13   12   15   20                                                  
CONECT   14   12   17   23                                                  
CONECT   15    3   13   16   17                                             
CONECT   16    5    7   11   15                                             
CONECT   17    8   14   15   22                                             
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    7   10                                                       
CONECT   22    8   17                                                       
CONECT   23   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Value	Source
15-Acetoxyscirpen-3,4-diol	HMDB
15-Acetoxyscirpendiol	HMDB
15-Acetoxyscirpenol	HMDB
15-Acetylscirpenetriol	HMDB
15-mono-O-Acetylscirpenol	HMDB
15-O-Acetylscirpenetriol	HMDB
4-Deacetylanguidin	HMDB
ANGUIDINE, desacetyl(15-acetoxyscirpene-3,4-diol-BL5732)	HMDB
Deacetylanguidin	HMDB
Desacetylanguidine	HMDB
{10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-yl}methyl acetic acid	Generator
Monoacetoxyscirpenol	MeSH

Chemical Formula

C₁₇H₂₄O₆

Average Mass

324.3689 Da

Monoisotopic Mass

324.15729 Da

IUPAC Name

10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

Traditional Name

10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C11CO1

InChI Identifier

InChI=1S/C17H24O6/c1-9-4-5-16(7-21-10(2)18)11(6-9)23-14-12(19)13(20)15(16,3)17(14)8-22-17/h6,11-14,19-20H,4-5,7-8H2,1-3H3

InChI Key

IRXDUBNENLKYTC-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Fusarium sambucinum	LOTUS Database	35616633
Fusarium sulphureum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergotamines, dihydroergotamines, and derivatives. These are organic compounds containing an ergotamine moiety, which is structurally characterized by a benzyl substituent attached to the piperazine ring of the ergopeptine backbone.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Ergotamines, dihydroergotamines, and derivatives

Alternative Parents

Substituents

Ergotamine
Hybrid peptide
Alpha-dipeptide
Lysergic acid amide
Indoloquinoline
Benzoquinoline
Quinoline-3-carboxamide
N-acyl-alpha amino acid or derivatives
Pyrroloquinoline
Quinoline
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Isoindole or derivatives
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Benzenoid
Oxazolidinone
Piperazine
Pyrrole
Pyrrolidine
Heteroaromatic compound
Oxazolidine
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Amino acid or derivatives
Lactam
Tertiary aliphatic amine
Secondary carboxylic acid amide
Orthocarboxylic acid derivative
Carboxylic acid derivative
Organoheterocyclic compound
Alkanolamine
Oxacycle
Azacycle
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organonitrogen compound
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	0.57	ALOGPS
logP	-0.064	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.98	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.95 m³·mol⁻¹	ChemAxon
Polarizability	33.22 Å³	ChemAxon
Number of Rings	4	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

Ergocristine

METLIN ID

Not Available

PubChem Compound

98255

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-acetoxy scirpenol (NP0137531)

MOL for NP0137531 (15-acetoxy scirpenol)

3D MOL for NP0137531 (15-acetoxy scirpenol)

3D SDF for NP0137531 (15-acetoxy scirpenol)

3D-SDF for NP0137531 (15-acetoxy scirpenol)

PDB for NP0137531 (15-acetoxy scirpenol)

3D PDB for NP0137531 (15-acetoxy scirpenol)

SMILES for NP0137531 (15-acetoxy scirpenol)

INCHI for NP0137531 (15-acetoxy scirpenol)

Structure for NP0137531 (15-acetoxy scirpenol)

3D Structure for NP0137531 (15-acetoxy scirpenol)