NP-MRD: Showing NP-Card for methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate (NP0172270)

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Record Information

Version

2.0

Created at

2022-09-03 09:08:15 UTC

Updated at

2022-09-03 09:08:16 UTC

NP-MRD ID

NP0172270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate

Description

Acremoxanthone F belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Acremoxanthone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211082D          

 42 48  0  0  1  0            999 V2000
   12.4796   -2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -2.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280   -2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0449   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8207   -0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1242    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8247   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -2.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2314   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -2.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6382   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -2.0711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8773   -1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229   -0.3690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9412    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.1361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6047    0.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -2.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -1.2571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7121   -1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -2.7221    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
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  5 21  2  0  0  0  0
 10 21  1  0  0  0  0
 22 15  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

 64 70  0  0  0  0  0  0  0  0999 V2000
    8.7881    1.2074    2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    0.4917    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850    0.4468    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0985    1.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -0.3249   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2324   -0.9694   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501   -0.8839   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -1.7231   -2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.8250   -2.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989   -1.2133   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.3266   -1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -0.7483   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.9050   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -0.2995   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    0.4579    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0201    0.1478    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097    0.8379    1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616   -0.4604   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.1750    1.5015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4536    0.1376    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108   -0.6609    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.2474   -0.0688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3530   -0.5983   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -0.9669   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6198   -2.2701   -0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608   -0.3832   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -1.1435   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3615   -0.6793   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -1.5244   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5206    0.5900    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985    1.4014    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041    2.6426    0.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1290    0.8835    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    1.6452    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9499    2.6314    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    1.2616   -0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6360    1.6772   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    1.9409    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    3.1357    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2732   -0.5794   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089   -2.2147   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -2.4076   -3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7568   -1.4151   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282   -1.1911    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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M  END


  Mrv1652309032211082D          

 42 48  0  0  1  0            999 V2000
   12.4796   -2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347   -2.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280   -2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0449   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8207   -0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1242    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9992   -2.7221    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 21  2  0  0  0  0
 10 21  1  0  0  0  0
 22 15  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0172270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2C(OC3=CC4=C([C@@H]5C=C[C@@]6(C4)[C@@H](O)C4=CC(C)=CC(O)=C4C(=O)[C@@]6(O)C5=O)C(O)=C3C2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H22O11/c1-11-7-14-20(16(33)8-11)28(38)31(40)27(37)13-5-6-30(31,26(14)36)10-12-9-18-23(24(34)19(12)13)25(35)22-17(42-18)4-3-15(32)21(22)29(39)41-2/h3-9,13,26,32-34,36,40H,10H2,1-2H3/t13-,26-,30+,31-/m0/s1

> <INCHI_KEY>
YUKMTTAMSPAAHZ-SURSFUABSA-N

> <FORMULA>
C31H22O11

> <MOLECULAR_WEIGHT>
570.506

> <EXACT_MASS>
570.116211528

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
57.321461460678734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,17S,19S,27S)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.965476167666665

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.598948172593941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.894801717103744

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4085112504400144

> <JCHEM_POLAR_SURFACE_AREA>
187.88999999999996

> <JCHEM_REFRACTIVITY>
146.81700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,17S,19S,27S)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      23.295  -5.545   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.025  -4.029   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.577  -3.506   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.399  -4.498   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.306  -1.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.484  -0.997   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.932  -1.521   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.213   0.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.765   1.043   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.587   0.050   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.139   0.574   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.962  -0.418   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.513   0.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.336  -0.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.606  -2.403   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.054  -2.927   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.325  -4.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.232  -1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.680  -2.458   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.951  -3.974   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.858  -1.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.650  -3.866   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.838  -2.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.812  -1.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.429  -0.689   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.957   0.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.136   0.254   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.462   1.759   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.587  -0.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.491   1.017   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.006   0.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.910   1.690   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.618  -0.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.714  -1.964   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.325  -3.454   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.199  -1.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.427  -2.558   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.007  -4.039   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.013  -2.347   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.529  -2.077   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.966  -3.746   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.198  -5.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    5   10                                                  
CONECT   22   15   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   39                                             
CONECT   26   25   14                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   25   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   22   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₂O₁₁

Average Mass

570.5060 Da

Monoisotopic Mass

570.11621 Da

IUPAC Name

methyl (1S,17S,19S,27S)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3,5(14),7(12),8,10,15,21(26),22,24,28-decaene-11-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2C(OC3=CC4=C([C@@H]5C=C[C@@]6(C4)[C@@H](O)C4=CC(C)=CC(O)=C4C(=O)[C@@]6(O)C5=O)C(O)=C3C2=O)=CC=C1O

InChI Identifier

InChI=1S/C31H22O11/c1-11-7-14-20(16(33)8-11)28(38)31(40)27(37)13-5-6-30(31,26(14)36)10-12-9-18-23(24(34)19(12)13)25(35)22-17(42-18)4-3-15(32)21(22)29(39)41-2/h3-9,13,26,32-34,36,40H,10H2,1-2H3/t13-,26-,30+,31-/m0/s1

InChI Key

YUKMTTAMSPAAHZ-SURSFUABSA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Tetralin
Salicylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Methyl ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.98	ALOGPS
logP	4.97	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.82 m³·mol⁻¹	ChemAxon
Polarizability	57.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

132839270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate (NP0172270)

MOL for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

3D MOL for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

3D SDF for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

3D-SDF for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

PDB for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

3D PDB for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

SMILES for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

INCHI for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

Structure for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)

3D Structure for NP0172270 (methyl (1s,17s,19s,27s)-10,15,19,22,27-pentahydroxy-24-methyl-13,18,20-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,7,9,11,14,21,23,25,28-decaene-11-carboxylate)