NP-MRD: Showing NP-Card for Baenzigeride B (NP0072748)

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Record Information

Version

2.0

Created at

2022-04-28 18:02:42 UTC

Updated at

2022-04-28 18:02:43 UTC

NP-MRD ID

NP0072748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Baenzigeride B

Description

Methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0²,⁷]Dodecane-10-carboxylate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Baenzigeride B is found in Tinospora baenzigeri . Based on a literature review very few articles have been published on methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0²,⁷]Dodecane-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220022D          

 28 31  0  0  1  0            999 V2000
    3.7748    1.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6846    0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.5835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3544    1.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1096    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499    1.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5128    1.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0399    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    3.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    1.1634    0.0000 C   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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 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
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  6  0  0  0
  9 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
M  END

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.7257    3.0562   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    2.3606   -1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591    1.0533   -0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411    0.5160   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.3711   -0.9402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1398    1.3137   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    1.9370   -0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2427    1.5997    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099    0.1539    0.4547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7264   -0.3395    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -0.6236    0.6910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5059   -2.0820    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -2.8625   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -4.3358    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -4.5082    1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.1014    0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1204   -0.7954   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -0.5425    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    0.5360    1.3099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1236    0.8267    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.1707   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.8478   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758    1.8956   -0.4699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    1.9050    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    1.7548    1.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898    2.2631    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551    3.4935    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    1.3386   -0.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5086    4.0654   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    3.2540   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095    2.5952   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.5088   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923    3.0102   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    2.2043    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526    1.6184    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934   -0.7892    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3336   -1.0751    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    0.5227    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.3408    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -2.5057    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179   -2.3009    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.8619   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -2.6712   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -5.0195   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -4.5129    0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -5.2394    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -1.7654   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -0.1697   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.7066   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -1.3221    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -1.0434    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.2374    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.7115   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013    0.6318   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    2.6255    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    1.5767   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 19 20  1  0
 20 24  2  0
 24 23  1  0
 23 22  1  0
 22 21  2  0
  9  5  1  0
 28 16  1  0
 21 20  1  0
 28  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  6
  7 33  1  6
  8 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  1
 28 56  1  6
 24 55  1  0
 22 54  1  0
 21 53  1  0
M  END


  Mrv1652304282220022D          

 28 31  0  0  1  0            999 V2000
    3.7748    1.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6846    0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.5835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3544    1.4036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1096    1.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5056    2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9499    1.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5128    1.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7874    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0399    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    2.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    3.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    2.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425    1.1634    0.0000 C   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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  9  1  0  0  0  0
  9 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
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  6  0  0  0
  9 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0072748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1O[C@H]2C[C@]1(C)[C@@H](CCCO)[C@]1(C)C[C@H](OC(=O)[C@H]21)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O7/c1-20-9-13(12-6-8-26-11-12)28-18(23)16(20)14-10-21(2,15(20)5-4-7-22)17(27-14)19(24)25-3/h6,8,11,13-17,22H,4-5,7,9-10H2,1-3H3/t13-,14-,15-,16-,17+,20-,21+/m0/s1

> <INCHI_KEY>
OZFCLAKIBWLJPK-OCWMMRLVSA-N

> <FORMULA>
C21H28O7

> <MOLECULAR_WEIGHT>
392.448

> <EXACT_MASS>
392.183503242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04363983670575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.8865686269999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.78568741564806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0177403243955387

> <JCHEM_POLAR_SURFACE_AREA>
95.2

> <JCHEM_REFRACTIVITY>
97.78540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

> <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       7.046   2.329   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.878   0.798   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.468   0.178   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.300  -1.353   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.227   1.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.395   2.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.805   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.677   4.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.303   3.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.773   3.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.957   2.223   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.470   0.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.925   0.266   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.941   1.754   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.573   2.392   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.193   3.801   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.485   1.150   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.015   1.318   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.950   4.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.808   5.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.800   6.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.288   6.035   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.280   7.200   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.456   2.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.783   4.453   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.316   4.607   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.935   3.197   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.786   2.172   0.000  0.00  0.00           C+0
CONECT    1    2    7   24                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    1                                                       
CONECT    8    6                                                            
CONECT    9    6   10   20                                                  
CONECT   10    9   11   14   19                                             
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   10                                                       
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   10                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0,]dodecane-10-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₈O₇

Average Mass

392.4480 Da

Monoisotopic Mass

392.18350 Da

IUPAC Name

methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

Traditional Name

methyl (1S,2S,5S,7S,8S,9R,10S)-5-(furan-3-yl)-8-(3-hydroxypropyl)-7,9-dimethyl-3-oxo-4,11-dioxatricyclo[7.2.1.0^{2,7}]dodecane-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1O[C@H]2C[C@]1(C)[C@@H](CCCO)[C@]1(C)C[C@H](OC(=O)[C@H]21)C1=COC=C1

InChI Identifier

InChI=1S/C21H28O7/c1-20-9-13(12-6-8-26-11-12)28-18(23)16(20)14-10-21(2,15(20)5-4-7-22)17(27-14)19(24)25-3/h6,8,11,13-17,22H,4-5,7,9-10H2,1-3H3/t13-,14-,15-,16-,17+,20-,21+/m0/s1

InChI Key

OZFCLAKIBWLJPK-OCWMMRLVSA-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
Tinospora baenzigeri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Oxane
Furan
Heteroaromatic compound
Methyl ester
Oxolane
Carboxylic acid ester
Lactone
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
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	2.56	ALOGPS
logP	1.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.79	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	41.04 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	Yes	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

9265612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11090466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Baenzigeride B (NP0072748)

MOL for NP0072748 (Baenzigeride B)

3D MOL for NP0072748 (Baenzigeride B)

3D SDF for NP0072748 (Baenzigeride B)

3D-SDF for NP0072748 (Baenzigeride B)

PDB for NP0072748 (Baenzigeride B)

3D PDB for NP0072748 (Baenzigeride B)

SMILES for NP0072748 (Baenzigeride B)

INCHI for NP0072748 (Baenzigeride B)

Structure for NP0072748 (Baenzigeride B)

3D Structure for NP0072748 (Baenzigeride B)