NP-MRD: Showing NP-Card for tomentosone B (NP0037074)

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Record Information

Version

2.0

Created at

2021-06-20 20:05:01 UTC

Updated at

2021-06-30 00:09:04 UTC

NP-MRD ID

NP0037074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tomentosone B

Provided By

JEOL Database JEOL Logo

Description

Tomentosone B belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. tomentosone B is found in Rhodomyrtus tomentosa. tomentosone B was first documented in 2012 (PMID: 22085112). Based on a literature review very few articles have been published on Tomentosone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122053D          

102107  0  0  0  0            999 V2000
   -1.8186   -2.5456   -5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.9338   -5.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9490   -1.2368   -6.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.9333   -4.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6798   -1.5973   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.8021   -2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.7910   -2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.4391   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -2.8080   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.7166   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.6718   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.3105   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.5911   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.3886   -2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.7656   -2.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7194    3.3809   -3.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    3.2431   -4.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    4.8614   -3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    3.5081   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    3.6067   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    3.2107   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    3.4025    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    3.3307    1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    3.7080    2.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9021    5.0020    3.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    2.5320    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    3.8761    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    3.8488    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    4.1920    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7022    5.7131   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    3.5757   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    2.7531   -1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8286    1.4505    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.8459    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.4774    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.0758    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -2.2611    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -0.2248    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3532   -0.6803    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.4629    4.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.2667    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    2.0329    2.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.8023    2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6245    3.2045    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.9204    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -1.4096    0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3024   -2.0969   -0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2393   -1.1896   -1.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.5275   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -2.0264   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.7741   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0889   -5.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.2547   -6.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -2.7466   -4.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4094   -6.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -0.8323   -5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.9394   -6.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.3895   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.2234   -4.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -3.1951   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    2.8246   -3.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    3.7691   -4.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040    3.6622   -5.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    2.1942   -5.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    5.2558   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    5.0132   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    5.4679   -3.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    5.8384    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    4.9002    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    5.2837    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    2.7095    4.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    2.3549    3.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    1.6054    2.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    5.9852   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    6.1658    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    6.1813    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    3.7694   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    2.4894   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    3.9881    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    3.4101   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141   -0.4454    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.7621    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407   -0.1853    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.1786    4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.2543    4.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -1.5033    4.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.1601    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    3.8892    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    3.6651    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    2.4669    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.9394    3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    2.4489    3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.1970    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -2.7810   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -2.7504   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -0.4024   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    0.2405   -2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -1.2618   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.0290   -3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650   -2.8370   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -2.4705   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -1.4057   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 41  1  0  0  0  0
 41 38  1  0  0  0  0
 38 36  1  0  0  0  0
 13 12  1  0  0  0  0
 22 23  2  0  0  0  0
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 10  8  2  0  0  0  0
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 43 45  1  0  0  0  0
 21 22  1  0  0  0  0
 38 40  1  0  0  0  0
 20 29  1  0  0  0  0
  7  5  1  0  0  0  0
 29 27  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  4  1  0  0  0  0
 24 22  1  0  0  0  0
  4  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 34 43  1  0  0  0  0
  2  3  1  0  0  0  0
 46 93  1  1  0  0  0
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  9 60  1  0  0  0  0
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M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -1.8186   -2.5456   -5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.9338   -5.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9490   -1.2368   -6.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.9333   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.5973   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.8021   -2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.7910   -2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.4391   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -2.8080   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.7166   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.6718   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8503    0.5911   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8151   -2.2611    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3532   -0.6803    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.4629    4.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.2667    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122053D          

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M  END
> <DATABASE_ID>
NP0037074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC3=C(C(=O)C(C(=O)C3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C2C(O[C@]3(OC4=C(C(=O)C(C(=O)C4(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27-,41+/m1/s1

> <INCHI_KEY>
BOQJRPMFGRXRRH-ZMSCDDQTSA-N

> <FORMULA>
C41H52O9

> <MOLECULAR_WEIGHT>
688.858

> <EXACT_MASS>
688.361133254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48826828016672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-(propan-2-yl)-3,15,17-trioxahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{16,24}.0^{18,23}]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
10.102654973

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.804360585424856

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328498849686634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.645996312308689

> <JCHEM_POLAR_SURFACE_AREA>
133.27

> <JCHEM_REFRACTIVITY>
190.9481000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,16R,24R)-12-hydroxy-16-isopropyl-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-3,15,17-trioxahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{16,24}.0^{18,23}]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.819  -2.546  -5.889  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.958  -1.934  -5.069  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.949  -1.237  -6.004  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.426  -0.933  -4.028  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.680  -1.597  -2.882  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.780  -2.802  -2.640  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.775  -0.791  -2.011  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.219  -1.439  -1.251  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.339  -2.808  -1.246  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.142  -0.717  -0.461  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.992   0.672  -0.344  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.020   1.311  -1.050  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.850   0.591  -1.903  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.732   1.389  -2.583  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.340   2.766  -2.304  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.719   3.381  -3.588  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.664   3.243  -4.791  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.356   4.861  -3.422  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.538   3.508  -1.947  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.489   3.607  -0.561  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.341   3.211  -0.028  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.068   3.402   1.391  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.094   3.331   1.783  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.222   3.708   2.331  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.902   5.002   3.091  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.313   2.532   3.319  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.587   3.876   1.658  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.616   3.849   2.345  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.671   4.192   0.152  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.702   5.713  -0.034  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.971   3.576  -0.398  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.390   2.753  -1.069  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.829   1.450   0.413  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.767   0.846   1.245  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.993  -0.477   1.210  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.938  -1.076   2.188  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.815  -2.261   2.497  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.069  -0.225   2.732  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.353  -0.680   2.017  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.211  -0.463   4.241  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.886   1.267   2.489  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.849   2.033   2.605  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.472   1.802   2.195  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.624   3.204   1.567  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.709   1.920   3.521  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.287  -1.410   0.257  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.302  -2.097  -0.706  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.239  -1.190  -1.541  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.538  -0.528  -2.728  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.414  -2.026  -2.066  0.00  0.00           C+0
HETATM   51  H   UNK     0      -1.259  -1.774  -6.429  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.114  -3.089  -5.252  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.211  -3.255  -6.626  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.490  -2.747  -4.560  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.474  -0.409  -6.542  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.796  -0.832  -5.440  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.346  -1.939  -6.744  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.271  -0.390  -3.589  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.760  -0.223  -4.529  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.436  -3.195  -1.716  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.195   2.825  -3.834  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.610   3.769  -4.622  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.204   3.662  -5.693  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.892   2.194  -5.002  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.078   5.256  -4.348  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.384   5.013  -2.632  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.236   5.468  -3.184  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.742   5.838   2.402  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.991   4.900   3.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.718   5.284   3.767  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.070   2.709   4.092  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.358   2.355   3.827  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.585   1.605   2.799  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.849   5.985  -1.086  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.515   6.166   0.545  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.769   6.181   0.299  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.093   3.769  -1.470  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.989   2.489  -0.248  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.854   3.988   0.104  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.477   3.410  -1.166  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.314  -0.445   0.948  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.504  -1.762   2.110  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.241  -0.185   2.428  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.985   0.179   4.678  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.276  -0.254   4.771  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.479  -1.503   4.460  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.197   3.160   0.632  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.153   3.889   2.241  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.657   3.665   1.345  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.298   2.467   4.267  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.475   0.939   3.949  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.760   2.449   3.398  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.819  -2.197   0.865  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.783  -2.781  -1.387  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.935  -2.750  -0.089  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.664  -0.402  -0.909  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.834   0.241  -2.403  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.994  -1.262  -3.332  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.263  -0.029  -3.380  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.065  -2.837  -2.715  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.976  -2.470  -1.238  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.109  -1.406  -2.641  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    4    1    3   54                                             
CONECT    3    2   55   56   57                                             
CONECT    4    5    2   58   59                                             
CONECT    5    7    6    4                                                  
CONECT    6    5                                                            
CONECT    7   13    8    5                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   60                                                       
CONECT   10    8   11   46                                                  
CONECT   11   12   10   33                                                  
CONECT   12   13   11   32                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32   19                                             
CONECT   16   15   17   18   61                                             
CONECT   17   16   62   63   64                                             
CONECT   18   16   65   66   67                                             
CONECT   19   20   15                                                       
CONECT   20   21   19   29                                                  
CONECT   21   20   32   22                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22                                                            
CONECT   24   25   26   27   22                                             
CONECT   25   24   68   69   70                                             
CONECT   26   24   71   72   73                                             
CONECT   27   28   29   24                                                  
CONECT   28   27                                                            
CONECT   29   30   31   20   27                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   77   78   79                                             
CONECT   32   80   15   21   12                                             
CONECT   33   11   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   46   34   36                                                  
CONECT   36   38   37   35                                                  
CONECT   37   36                                                            
CONECT   38   41   36   39   40                                             
CONECT   39   38   81   82   83                                             
CONECT   40   38   84   85   86                                             
CONECT   41   43   38   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   34                                             
CONECT   44   43   87   88   89                                             
CONECT   45   43   90   91   92                                             
CONECT   46   47   10   35   93                                             
CONECT   47   46   48   94   95                                             
CONECT   48   47   49   50   96                                             
CONECT   49   48   97   98   99                                             
CONECT   50   48  100  101  102                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    9                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -1.8186   -2.5456   -5.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.9338   -5.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9490   -1.2368   -6.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.9333   -4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.5973   -2.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -2.8021   -2.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7745   -0.7910   -2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.4391   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -2.8080   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -0.7166   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.6718   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.3105   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503    0.5911   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    1.3886   -2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    2.7656   -2.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7194    3.3809   -3.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    3.2431   -4.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    4.8614   -3.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377    3.5081   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    3.6067   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406    3.2107   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    3.4025    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    3.3307    1.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    3.7080    2.3307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9021    5.0020    3.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    2.5320    3.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    3.8761    1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    3.8488    2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    4.1920    0.1519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7022    5.7131   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710    3.5757   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    2.7531   -1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8286    1.4505    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.8459    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.4774    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -1.0758    2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -2.2611    2.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -0.2248    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3532   -0.6803    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.4629    4.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    1.2667    2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    2.0329    2.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    1.8023    2.1952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6245    3.2045    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.9204    3.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -1.4096    0.2565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3024   -2.0969   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393   -1.1896   -1.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5375   -0.5275   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -2.0264   -2.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -1.7741   -6.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -3.0889   -5.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108   -3.2547   -6.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -2.7466   -4.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -0.4094   -6.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -0.8323   -5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3465   -1.9394   -6.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -0.3895   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.2234   -4.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -3.1951   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9944   -1.2618   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9765   -2.4705   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -1.4057   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂O₉

Average Mass

688.8580 Da

Monoisotopic Mass

688.36113 Da

IUPAC Name

(10R,16R,24R)-12-hydroxy-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-16-(propan-2-yl)-3,15,17-trioxahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{16,24}.0^{18,23}]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone

Traditional Name

(10R,16R,24R)-12-hydroxy-16-isopropyl-5,5,7,7,19,19,21,21-octamethyl-13-(3-methylbutanoyl)-10-(2-methylpropyl)-3,15,17-trioxahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{16,24}.0^{18,23}]tetracosa-1,4(9),11,13,18(23)-pentaene-6,8,20,22-tetrone

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(OC3=C(C(=O)C(C(=O)C3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])=C2C(O[C@]3(OC4=C(C(=O)C(C(=O)C4(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H52O9/c1-17(2)15-20-22-28(43)24(21(42)16-18(3)4)30-25(29(22)48-33-23(20)31(44)37(7,8)35(46)39(33,11)12)27-26-32(45)38(9,10)36(47)40(13,14)34(26)50-41(27,49-30)19(5)6/h17-20,27,43H,15-16H2,1-14H3/t20-,27-,41+/m1/s1

InChI Key

BOQJRPMFGRXRRH-ZMSCDDQTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhodomyrtus tomentosa	JEOL database	Hiranrat, A., et al, J. Org. Chem. 77, 680 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Butyrophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
Ketal
Cyclohexenone
Benzenoid
Dihydrofuran
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aldehyde
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	5.87	ALOGPS
logP	10.1	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.95 m³·mol⁻¹	ChemAxon
Polarizability	76.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

56929125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hiranrat A, Mahabusarakam W, Carroll AR, Duffy S, Avery VM: Tomentosones A and B, hexacyclic phloroglucinol derivatives from the Thai shrub Rhodomyrtus tomentosa. J Org Chem. 2012 Jan 6;77(1):680-3. doi: 10.1021/jo201602y. Epub 2011 Nov 28. [PubMed:22085112 ]
Hiranrat, A., et al. (2012). Hiranrat, A., et al, J. Org. Chem. 77, 680 (2012). J. Org. Chem..

Showing NP-Card for tomentosone B (NP0037074)

MOL for NP0037074 (tomentosone B)

3D MOL for NP0037074 (tomentosone B)

3D SDF for NP0037074 (tomentosone B)

3D-SDF for NP0037074 (tomentosone B)

PDB for NP0037074 (tomentosone B)

3D PDB for NP0037074 (tomentosone B)

SMILES for NP0037074 (tomentosone B)

INCHI for NP0037074 (tomentosone B)

Structure for NP0037074 (tomentosone B)

3D Structure for NP0037074 (tomentosone B)