NP-MRD: Showing NP-Card for (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one (NP0254606)

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Record Information

Version

2.0

Created at

2022-09-07 18:49:20 UTC

Updated at

2022-09-07 18:49:20 UTC

NP-MRD ID

NP0254606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one

Description

Dihydrosinularin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one is found in Sinularia flexibilis. (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one was first documented in 2003 (PMID: 14577690). Based on a literature review a small amount of articles have been published on Dihydrosinularin (PMID: 34681218) (PMID: 34202721).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.0895   -0.4238    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.4522    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.5115    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385   -1.8360   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.4876    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -2.7328   -0.4610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9762   -4.1262   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445   -2.8325   -1.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.7210   -0.0455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6910   -0.5817   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743    0.5392   -0.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0508    1.8864   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    2.7444    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    2.7907   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9099    4.1568   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    2.0715   -1.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.5958   -0.1322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4857    1.6905    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2803    0.6746   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    0.1518    0.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2509    0.9833    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -1.2853    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9612   -1.7075    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -2.2217    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.2397    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440   -0.5615   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    0.5347    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -2.2126    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -2.6551   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -1.0441   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.7825    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -3.3964    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454   -4.4710   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -4.7921   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -4.0687    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138   -2.0280   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.3116    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.8323   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040   -0.2877   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    0.5052    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205    2.3715   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.7764   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123    2.2623    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    3.7429    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    4.1566    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    4.9604    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    4.4154   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.6898    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    2.7145   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    1.4368    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    0.4225   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110    1.2466   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.4244   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.4456    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096    1.2657    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    1.9473    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 11  1  0
 11 10  1  0
 10  9  1  0
  9 24  1  0
 24 22  1  0
 22 23  2  0
  9  6  1  0
  6  7  1  0
  6  8  1  6
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
 14 15  1  6
 14 13  1  0
 13 12  1  0
 22 20  1  0
 14 17  1  0
 12 11  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 20 53  1  6
 11 40  1  1
 10 38  1  0
 10 39  1  0
  9 37  1  1
  7 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 19 51  1  0
 19 52  1  0
 18 49  1  0
 18 50  1  0
 17 48  1  1
 15 45  1  0
 15 46  1  0
 15 47  1  0
 13 43  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
M  END


  Mrv1652304282223362D          

 24 26  0  0  1  0            999 V2000
    4.5631    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    0.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5447    0.2981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7521    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.1837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1668    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1760    2.0142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7705    2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    0.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.3883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9687   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374    0.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
  7 22  1  0  0  0  0
  6 22  1  6  0  0  0
  7 23  1  6  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2C[C@@H](OC1=O)[C@@](C)(O)CC\C=C(C)/CC[C@@H]1O[C@@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-/t14-,15+,16-,17+,19-,20-/m0/s1

> <INCHI_KEY>
WDEIQHZSEQJHHX-JFHFNDMVSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.145228894598674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.523816965333333

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.022677092440528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.226281039766513

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
93.5382

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

> <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       8.518   4.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.628   5.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.107   5.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.477   3.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.957   3.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.327   1.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.217   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.737   0.984   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.628  -0.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.148   0.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.778   1.838   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.298   2.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.929   3.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.038   4.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.422   3.442   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.823   4.832   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.189   1.197   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.559  -0.298   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.449  -1.366   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.038  -0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.408  -2.220   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.696   0.129   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.790  -0.923   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.217   6.109   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   22   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13    1                                                       
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   10   21                                                  
CONECT   21   20                                                            
CONECT   22    7    6                                                       
CONECT   23    7                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

Traditional Name

(1R,4S,6S,9Z,13S,14R,17S)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0^{4,6}]octadec-9-en-16-one

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2C[C@@H](OC1=O)[C@@](C)(O)CC\C=C(C)/CC[C@@H]1O[C@@]1(C)CC2

InChI Identifier

InChI=1S/C20H32O4/c1-13-6-5-10-19(3,22)17-12-15(14(2)18(21)23-17)9-11-20(4)16(24-20)8-7-13/h6,14-17,22H,5,7-12H2,1-4H3/b13-6-/t14-,15+,16-,17+,19-,20-/m0/s1

InChI Key

WDEIQHZSEQJHHX-JFHFNDMVSA-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
Sinularia flexibilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Delta valerolactone
Delta_valerolactone
Oxane
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.23	ALOGPS
logP	3.52	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.54 m³·mol⁻¹	ChemAxon
Polarizability	38.15 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

62991208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101290203

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang KH, Lin YS, Wang SC, Lee MY, Tang JY, Chang FR, Chuang YT, Sheu JH, Chang HW: Soft Coral-Derived Dihydrosinularin Exhibits Antiproliferative Effects Associated with Apoptosis and DNA Damage in Oral Cancer Cells. Pharmaceuticals (Basel). 2021 Sep 29;14(10). pii: ph14100994. doi: 10.3390/ph14100994. [PubMed:34681218 ]
Wang SC, Li RN, Lin LC, Tang JY, Su JH, Sheu JH, Chang HW: Comparison of Antioxidant and Anticancer Properties of Soft Coral-Derived Sinularin and Dihydrosinularin. Molecules. 2021 Jun 24;26(13). pii: molecules26133853. doi: 10.3390/molecules26133853. [PubMed:34202721 ]
Hsieh PW, Chang FR, McPhail AT, Lee KH, Wu YC: New cembranolide analogues from the formosan soft coral Sinularia flexibilis and their cytotoxicity. Nat Prod Res. 2003 Dec;17(6):409-18. doi: 10.1080/14786910310001617677. [PubMed:14577690 ]
LOTUS database [Link]

Showing NP-Card for (1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one (NP0254606)

MOL for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D MOL for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D SDF for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D-SDF for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

PDB for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D PDB for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

SMILES for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

INCHI for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

Structure for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)

3D Structure for NP0254606 ((1r,4s,6s,9e,13s,14r,17s)-13-hydroxy-4,9,13,17-tetramethyl-5,15-dioxatricyclo[12.3.1.0⁴,⁶]octadec-9-en-16-one)