NP-MRD: Showing NP-Card for 11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid (NP0159674)

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Record Information

Version

2.0

Created at

2022-09-02 17:28:26 UTC

Updated at

2022-09-02 17:28:27 UTC

NP-MRD ID

NP0159674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid

Description

11-Hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]Icos-4-ene-4-carboxylic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on 11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]Icos-4-ene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219282D          

 32 35  0  0  0  0            999 V2000
    3.5839   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -3.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -2.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -3.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 11 32  1  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -3.1379    2.7726    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    2.1252    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    2.8266    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    3.9290    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6127    2.1848    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    3.1043    2.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    0.8758    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.1664    0.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2093    0.3673   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.3089   -0.8613 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6635    0.7038   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -1.3121    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -1.8454    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -2.7120    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -1.3928   -0.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.8080    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.3165    0.5881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6779   -1.9733   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136   -2.9376   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -2.6331    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -2.2766   -0.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9109   -2.2808    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   -1.0712   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1793   -0.8918   -1.9588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    0.2284   -0.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9658    1.2255   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.7459    0.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9428    0.4831   -0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    0.7702    0.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0802    2.2552    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    3.8086    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    4.7961   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    4.3536   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    4.5908   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.4697   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    0.1185   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8404   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    0.4829   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.6312    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.7424   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747   -2.1149   -0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -2.5543    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.3753    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -2.5589   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.2600   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.9811   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -3.0498   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022   -2.0456    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -3.6487    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -3.1668   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.6901    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -1.8667    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -3.3296    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321   -1.2467   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.5632   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1166    0.5504    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  5  6  1  6
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 10  8  1  0
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 16 17  2  0
 30  2  1  0
  2  1  2  3
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  8  5  1  0
  3  5  1  0
 11 32  1  0
 11 20  1  0
  7 35  1  0
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 32 64  1  1
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 26 57  1  6
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 13 40  1  6
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 12 38  1  0
 12 39  1  0
 18 44  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652309022219282D          

 32 35  0  0  0  0            999 V2000
    3.5839   -4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -2.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -3.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -2.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8815   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8262   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -3.5612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12C3OC(C(C)C(O)C(C)CCCC4C=C(C(C)CC34OC1=O)C(O)=O)C(=C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-11-7-6-8-15-9-16(20(27)28)12(2)10-23(15)21-24(30-5,22(29)32-23)19(26)14(4)18(31-21)13(3)17(11)25/h9,11-13,15,17-18,21,25H,4,6-8,10H2,1-3,5H3,(H,27,28)

> <INCHI_KEY>
BVDAICNRBGQEJT-UHFFFAOYSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.512

> <EXACT_MASS>
448.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.87128249345477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.0212690580000006

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.619789856653185

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155703778907342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9651039167122866

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
113.12230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.690  -8.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.452  -7.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.984  -6.601   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.814  -7.603   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.710  -5.094   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.469  -6.007   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.059  -5.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.338  -4.375   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.806  -4.535   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.717  -2.895   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.379  -2.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.192  -0.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.738  -0.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.856   0.896   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.518  -1.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.140  -2.601   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.855  -1.751   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.576  -4.034   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.257  -2.871   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.142  -1.754   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.740  -1.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.328  -1.571   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.315  -2.789   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.757  -4.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.267  -3.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.522  -5.818   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.819  -6.648   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.209  -6.684   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.405  -8.212   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.703  -6.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.399  -4.648   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.906  -4.113   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   32                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20   32                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    2   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    5   11                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
11-Hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0,.0,]icos-4-ene-4-carboxylate	Generator

Chemical Formula

C₂₄H₃₂O₈

Average Mass

448.5120 Da

Monoisotopic Mass

448.20972 Da

IUPAC Name

11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

Traditional Name

11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0^{1,6}.0^{16,19}]icos-4-ene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC12C3OC(C(C)C(O)C(C)CCCC4C=C(C(C)CC34OC1=O)C(O)=O)C(=C)C2=O

InChI Identifier

InChI=1S/C24H32O8/c1-11-7-6-8-15-9-16(20(27)28)12(2)10-23(15)21-24(30-5,22(29)32-23)19(26)14(4)18(31-21)13(3)17(11)25/h9,11-13,15,17-18,21,25H,4,6-8,10H2,1-3,5H3,(H,27,28)

InChI Key

BVDAICNRBGQEJT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Pyran
Oxane
Furan
Oxolane
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
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	2.28	ALOGPS
logP	3.02	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.12 m³·mol⁻¹	ChemAxon
Polarizability	46.87 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

Not Available

METLIN ID

Not Available

PubChem Compound

78071095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid (NP0159674)

MOL for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

3D MOL for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

3D SDF for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

3D-SDF for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

PDB for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

3D PDB for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

SMILES for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

INCHI for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

Structure for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)

3D Structure for NP0159674 (11-hydroxy-16-methoxy-3,10,12-trimethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.0¹,⁶.0¹⁶,¹⁹]icos-4-ene-4-carboxylic acid)