NP-MRD: Showing NP-Card for (17r)-17-methylincisterol (NP0166259)

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Record Information

Version

2.0

Created at

2022-09-03 01:35:53 UTC

Updated at

2022-09-03 01:35:53 UTC

NP-MRD ID

NP0166259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(17r)-17-methylincisterol

Description

Volemolide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (17r)-17-methylincisterol is found in Dictyonella incisa, Lactarius volemus and Ophiocordyceps sinensis. (17r)-17-methylincisterol was first documented in 2012 (PMID: 22908554). Based on a literature review very few articles have been published on Volemolide (PMID: 32534274).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -5.0468    2.2004    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    1.1006    1.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   -0.0100    0.6066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6514   -1.0936    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.9143    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.5762   -0.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9942   -1.6857   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    0.7067   -0.5564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6815    1.1289   -1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.9631   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.0859   -0.1937 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8049   -1.0826   -0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8815   -2.2462    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.3821   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -0.7403    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -0.0031   -0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5514   -1.0091   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773    0.5683    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    1.5433    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    1.3069    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    0.3670   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    0.2717   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -0.1480   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1199   -0.3354   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764   -0.3106    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    1.8949    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    2.5907    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939    3.0016    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -2.0507    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9993   -1.1724    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -0.0639    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037   -1.8221    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -1.8292   -1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.6213   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.4315   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    1.4438    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    2.2139   -1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992    0.5959   -2.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.6500   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.9149   -0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    0.3704    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -1.4864   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -1.9634    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -2.9072    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -2.8896    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.4760   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684   -1.5868    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.7874   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -1.6106   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038   -0.4917   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -1.7137    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.2441    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    2.0189    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.0694    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580    2.3219    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    1.7212   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    2.1711    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474    0.6118    0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661    0.4967   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 21  3  1  0
 25  3  1  0
  8  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 41  1  1
 10 39  1  0
 10 40  1  0
  9 37  1  0
  9 38  1  0
  8 36  1  1
 22 59  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  6
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
M  END


  Mrv1652309032203352D          

 25 27  0  0  1  0            999 V2000
    1.4917    1.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.0568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0535    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -0.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7760    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.7713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4306   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -0.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7111    0.3237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4957    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811    2.4897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1965    2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    3.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333   -1.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  8 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0166259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12CC[C@]3(C)[C@H](CC[C@H]3C1=CC(=O)O2)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16+,17+,18-,21+,22-/m0/s1

> <INCHI_KEY>
FCFUSYHGZLEMJM-IIVOHCRVSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48895074935104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,5aR,6R,8aR)-6-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.788584166999999

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.452622939081095

> <JCHEM_PKA_STRONGEST_BASIC>
-4.340355692655718

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
102.28699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,5aR,6R,8aR)-6-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.784   2.547   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.158   1.140   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.063  -0.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.833   1.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.373   1.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.143  -0.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.048   1.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.373  -1.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.404  -2.584   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.811  -1.958   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.650  -0.426   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.794   0.604   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.259   0.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.474   2.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.618   3.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.298   4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.833   5.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.443   5.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.122   7.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.907   5.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.833  -1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.803  -2.584   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.396  -1.958   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.062  -2.728   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.557  -0.426   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    8    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₃

Average Mass

346.5110 Da

Monoisotopic Mass

346.25079 Da

IUPAC Name

(3aS,5aR,6R,8aR)-6-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

Traditional Name

(3aS,5aR,6R,8aR)-6-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-3a-methoxy-5a-methyl-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

CAS Registry Number

Not Available

SMILES

CO[C@]12CC[C@]3(C)[C@H](CC[C@H]3C1=CC(=O)O2)[C@H](C)\C=C\[C@H](C)C(C)C

InChI Identifier

InChI=1S/C22H34O3/c1-14(2)15(3)7-8-16(4)17-9-10-18-19-13-20(23)25-22(19,24-6)12-11-21(17,18)5/h7-8,13-18H,9-12H2,1-6H3/b8-7+/t15-,16+,17+,18-,21+,22-/m0/s1

InChI Key

FCFUSYHGZLEMJM-IIVOHCRVSA-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
Dictyonella incisa	LOTUS Database	35616633
Lactarius volemus	LOTUS Database	35616633
Ophiocordyceps sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Ketal
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

terpene lactone (CHEBI:69430 )

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	5.5	ALOGPS
logP	5.79	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	17.45	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.29 m³·mol⁻¹	ChemAxon
Polarizability	41.49 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056757

Chemspider ID

10471930

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14584691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang FL, Yang HX, Wu X, Li JY, Wang SQ, He J, Li ZH, Feng T, Liu JK: Chemical constituents and their cytotoxicities from mushroom Tricholoma imbricatum. Phytochemistry. 2020 Sep;177:112431. doi: 10.1016/j.phytochem.2020.112431. Epub 2020 Jun 10. [PubMed:32534274 ]
Liu XH, Miao FP, Li XD, Yin XL, Ji NY: A new sesquiterpene from an endophytic Aspergillus versicolor strain. Nat Prod Commun. 2012 Jul;7(7):819-20. [PubMed:22908554 ]
LOTUS database [Link]

Showing NP-Card for (17r)-17-methylincisterol (NP0166259)

MOL for NP0166259 ((17r)-17-methylincisterol)

3D MOL for NP0166259 ((17r)-17-methylincisterol)

3D SDF for NP0166259 ((17r)-17-methylincisterol)

3D-SDF for NP0166259 ((17r)-17-methylincisterol)

PDB for NP0166259 ((17r)-17-methylincisterol)

3D PDB for NP0166259 ((17r)-17-methylincisterol)

SMILES for NP0166259 ((17r)-17-methylincisterol)

INCHI for NP0166259 ((17r)-17-methylincisterol)

Structure for NP0166259 ((17r)-17-methylincisterol)

3D Structure for NP0166259 ((17r)-17-methylincisterol)