NP-MRD: Showing NP-Card for (2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate (NP0236924)

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Record Information

Version

2.0

Created at

2022-09-06 19:56:32 UTC

Updated at

2022-09-06 19:56:33 UTC

NP-MRD ID

NP0236924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate

Description

(2S,3S,4R,4aR,10bR)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1H,2H,3H,4H,4aH,6H,10bH-benzo[c]chromen-4-yl 4-hydroxybenzoate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate is found in Diospyros sanza-minika. Based on a literature review very few articles have been published on (2S,3S,4R,4aR,10bR)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1H,2H,3H,4H,4aH,6H,10bH-benzo[c]chromen-4-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221562D          

 31 34  0  0  1  0            999 V2000
   -1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.7954    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 11 24  1  0  0  0  0
  4 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.0184   -0.2405   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    0.1580    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.0540    0.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.6546    0.2756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1462   -1.9177    0.9299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2053   -2.8342    0.8613 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.5332    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6129   -3.6158    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -3.0900    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -1.5375   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -0.3940   -0.9289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3871    0.4993   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    1.8163   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232    2.6175   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    2.1426   -2.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.0004   -3.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.8420   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.3176   -3.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006    0.0061   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -1.2767   -2.9799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    2.4373   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    3.6441    0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    1.5965    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.2581    0.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0516    0.7975    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.9560    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054    1.5581    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    2.0071    2.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    2.6107    2.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    1.8397    2.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.2389    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.9295   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -1.7514    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -3.5112    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -2.9704   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -4.1193    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -4.4019    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -3.6928    2.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.9770   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -1.0608    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -0.8657   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    3.6485   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.7600   -3.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423    0.8413   -4.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -1.9520   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.1110    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    0.6244   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581    1.7040    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0042    2.0601    3.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    2.1739    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.1129    2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7 10  1  0
 10 11  1  0
 11 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 13  1  0
 13 12  2  0
 12 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 14  2  0
 24  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
 12 11  1  0
 31 25  1  0
 14 13  1  0
  9 38  1  0
  8 36  1  0
  8 37  1  0
  7 35  1  6
 10 39  1  0
 10 40  1  0
 11 41  1  6
 24 46  1  1
 20 45  1  0
 18 44  1  0
 16 43  1  0
 14 42  1  0
  4 32  1  6
 26 47  1  0
 27 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
  5 33  1  1
  6 34  1  0
M  END


  Mrv1652309062221562D          

 31 34  0  0  1  0            999 V2000
   -1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.7954    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 11 24  1  0  0  0  0
  4 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1C[C@H]2[C@@H](OC(=O)C3=C2C(O)=C(O)C(O)=C3)[C@H](OC(=O)C2=CC=C(O)C=C2)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-9-5-11-14-12(6-13(24)16(26)17(14)27)21(29)30-18(11)19(15(9)25)31-20(28)8-1-3-10(23)4-2-8/h1-4,6,9,11,15,18-19,22-27H,5,7H2/t9-,11+,15-,18+,19+/m0/s1

> <INCHI_KEY>
ASZCZROULAFIDW-XZIQDRHTSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.381

> <EXACT_MASS>
432.105646844

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.358377950749635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4R,4aR,10bR)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1H,2H,3H,4H,4aH,6H,10bH-benzo[c]chromen-4-yl 4-hydroxybenzoate

> <JCHEM_LOGP>
1.202606579333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.59071693908467

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.822977736678632

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630749475142915

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.37619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,4aR,10bR)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1H,2H,3H,4H,4aH,10bH-benzo[c]chromen-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.516  -2.516   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.746  -1.183   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.206  -1.183   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.564  -7.851   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.034  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.494  -6.517   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.414  -6.517   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.184   0.151   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.874  -1.183   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.516   0.151   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.056   0.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.826   1.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.056   2.818   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.826   4.152   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.516   2.818   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.746   1.485   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   11    4                                                  
CONECT   25    2   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,4AR,10BR)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1H,2H,3H,4H,4ah,6H,10BH-benzo[c]chromen-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₀

Average Mass

432.3810 Da

Monoisotopic Mass

432.10565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@@H]1C[C@H]2[C@@H](OC(=O)C3=C2C(O)=C(O)C(O)=C3)[C@H](OC(=O)C2=CC=C(O)C=C2)[C@H]1O

InChI Identifier

InChI=1S/C21H20O10/c22-7-9-5-11-14-12(6-13(24)16(26)17(14)27)21(29)30-18(11)19(15(9)25)31-20(28)8-1-3-10(23)4-2-8/h1-4,6,9,11,15,18-19,22-27H,5,7H2/t9-,11+,15-,18+,19+/m0/s1

InChI Key

ASZCZROULAFIDW-XZIQDRHTSA-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
Diospyros sanza-minika	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Hydrolyzable tannin
Hydroxysteroid
16-oxosteroid
3-hydroxysteroid
Oxosteroid
1-hydroxysteroid
2-hydroxysteroid
Tannin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzopyran
Isochromane
2-benzopyran
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

162867824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate (NP0236924)

MOL for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

3D MOL for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

3D SDF for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

3D-SDF for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

PDB for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

3D PDB for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

SMILES for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

INCHI for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

Structure for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)

3D Structure for NP0236924 ((2s,3s,4r,4ar,10br)-3,8,9,10-tetrahydroxy-2-(hydroxymethyl)-6-oxo-1h,2h,3h,4h,4ah,10bh-benzo[c]chromen-4-yl 4-hydroxybenzoate)