NP-MRD: Showing NP-Card for caesalpin H (NP0043423)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:08 UTC

Updated at

2021-06-30 00:19:05 UTC

NP-MRD ID

NP0043423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpin H

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2386708 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. caesalpin H is found in Caesalpinia minax. It was first documented in 2013 (Ma, G., et al.). Based on a literature review very few articles have been published on CHEMBL2386708.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

 68 71  0  0  0  0            999 V2000
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    0.8926    1.8565    4.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102503D          

 68 71  0  0  0  0            999 V2000
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    0.8926    1.8565    4.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.7262    3.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4713    2.4223    2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6651    0.2544    2.5746 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7605    0.1154    1.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.7624    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457    0.5722   -0.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0404   -0.8526   -1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1299   -0.7976   -2.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.9670   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.8738   -5.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6218   -1.3520   -1.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1695   -3.8371   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.4702   -3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6415   -2.2750    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1671   -0.4820   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -4.2835   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -4.6604   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5120   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1857   -3.5760    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.0473    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.1796   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3701    1.1384    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -3.3155    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2953    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3(OC([H])([H])[H])OC(=O)C([H])=C3C(=C([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O9/c1-12-15-10-18(28)34-24(15,31-7)11-16-19(12)20(29)21(33-14(3)27)25(30)22(4,5)9-8-17(23(16,25)6)32-13(2)26/h10,16-17,19-21,29-30H,1,8-9,11H2,2-7H3/t16-,17-,19-,20+,21-,23-,24+,25+/m0/s1

> <INCHI_KEY>
FZORVJMAWWTYLA-JLHWGCSWSA-N

> <FORMULA>
C25H34O9

> <MOLECULAR_WEIGHT>
478.538

> <EXACT_MASS>
478.220282675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.35371043901287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10R,16R)-3-(acetyloxy)-7,9-dihydroxy-16-methoxy-2,6,6-trimethyl-11-methylidene-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.3262378646666644

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.922255314653455

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938754551421674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.345997711747594

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
118.25739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10R,16R)-3-(acetyloxy)-7,9-dihydroxy-16-methoxy-2,6,6-trimethyl-11-methylidene-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.5129    3.3031    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.2268    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    2.3831    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.9683    3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    2.6618    4.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.0343    5.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    1.8565    4.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.7262    3.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4713    2.4223    2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6651    0.2544    2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.1154    1.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.7624    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457    0.5722   -0.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7234    0.9230   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8526   -1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1299   -0.7976   -2.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.9670   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.8738   -5.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2982   -0.3191   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1695   -3.8371   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.4702   -3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -3.2052   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6415   -2.2750    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7966   -1.5575   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2983   -0.9077   -5.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -0.4820   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8443   -4.6604   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8362   -2.0473    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5797   -3.3155    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2953    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.9401    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 16  1  0
 28 29  1  0
 16 14  1  0
 29 30  1  0
 14 13  1  0
 30 31  1  0
 12 13  1  0
 30 32  2  0
  8  3  1  0
 23 21  1  0
 33 28  1  0
 33 21  1  0
 12 11  1  0
  3  4  2  0
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  8  9  1  6
 27 26  1  0
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  2  1  2  3
 13 44  1  1
 27 28  1  0
 12 43  1  6
 33 34  1  1
 14 15  1  0
 26 23  1  0
 16 17  1  0
 23 24  1  6
 17 18  1  0
 33 12  1  0
 18 20  2  0
 23 25  1  0
 18 19  1  0
 27 60  1  0
 27 61  1  0
 26 58  1  0
 26 59  1  0
 28 62  1  1
 16 47  1  1
 14 45  1  6
 11 41  1  0
 11 42  1  0
  1 35  1  0
  1 36  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
  4 37  1  0
 22 51  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 15 46  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.513   3.303   0.280  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.195   2.227   1.018  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.887   2.383   2.423  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.625   2.968   3.362  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.968   2.662   4.627  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.362   3.034   5.718  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.893   1.857   4.413  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.691   1.726   3.010  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.471   2.422   2.553  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.607   2.264   3.392  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.665   0.254   2.575  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.761   0.115   1.021  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.100   0.762   0.526  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.346   0.572  -0.993  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.723   0.923  -1.254  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.040  -0.853  -1.530  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.130  -0.798  -2.979  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.360  -0.967  -3.529  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.287  -0.874  -5.020  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.385  -1.170  -2.890  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.622  -1.352  -1.098  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.298  -0.319  -1.541  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.131  -2.694  -1.823  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.169  -3.837  -1.810  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.219  -2.470  -3.326  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.193  -3.205  -1.188  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.185  -3.269   0.332  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.839  -1.918   0.959  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.866  -0.972   0.572  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.920  -0.826   1.422  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.880   0.183   0.871  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.069  -1.421   2.478  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.557  -1.375   0.499  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.642  -2.275   1.153  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.542   4.303   0.704  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.760   3.233  -0.774  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.561   3.489   3.277  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.453   2.772   4.348  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.462   2.733   2.895  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.845   1.211   3.558  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.252  -0.208   2.948  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.492  -0.278   3.061  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.054   0.727   0.609  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.930   0.250   1.037  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.744   1.289  -1.565  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.218   0.133  -1.552  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.797  -1.558  -1.169  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.828   0.075  -5.311  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.715  -1.716  -5.417  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.298  -0.908  -5.435  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.167  -0.482  -1.128  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.312  -4.284  -0.828  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.844  -4.660  -2.458  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.143  -3.512  -2.186  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.889  -1.619  -3.478  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.667  -2.326  -3.948  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.732  -3.349  -3.739  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.026  -2.563  -1.504  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.434  -4.204  -1.576  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.499  -4.048   0.678  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.186  -3.576   0.660  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.836  -2.047   2.047  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.296  -0.180  -0.072  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.698   0.331   1.582  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.370   1.138   0.725  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.580  -3.316   0.847  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.533  -2.295   2.242  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.660  -1.940   0.945  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   13    3    1                                                  
CONECT    3    8    4    2                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    3    7   11    9                                             
CONECT    9    8   10                                                       
CONECT   10    9   38   39   40                                             
CONECT   11   12    8   41   42                                             
CONECT   12   13   11   43   33                                             
CONECT   13   14   12    2   44                                             
CONECT   14   16   13   15   45                                             
CONECT   15   14   46                                                       
CONECT   16   21   14   17   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18   48   49   50                                             
CONECT   20   18                                                            
CONECT   21   16   23   33   22                                             
CONECT   22   21   51                                                       
CONECT   23   21   26   24   25                                             
CONECT   24   23   52   53   54                                             
CONECT   25   23   55   56   57                                             
CONECT   26   27   23   58   59                                             
CONECT   27   26   28   60   61                                             
CONECT   28   29   33   27   62                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   63   64   65                                             
CONECT   32   30                                                            
CONECT   33   28   21   34   12                                             
CONECT   34   33   66   67   68                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
    2.5129    3.3031    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.2268    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    2.3831    2.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.9683    3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677    2.6618    4.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.0343    5.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    1.8565    4.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.7262    3.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4713    2.4223    2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    2.2641    3.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.2544    2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.1154    1.0206 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.7624    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3457    0.5722   -0.9933 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7234    0.9230   -1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8526   -1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1299   -0.7976   -2.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.9670   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -0.8738   -5.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.1704   -2.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -1.3520   -1.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2982   -0.3191   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.6936   -1.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1695   -3.8371   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -2.4702   -3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -3.2052   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -3.2692    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394   -1.9177    0.9591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8656   -0.9723    0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.8260    1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802    0.1827    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -1.4212    2.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -1.3746    0.4988 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6415   -2.2750    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    4.3028    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603    3.2334   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    3.4890    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.7716    4.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    2.7335    2.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    1.2106    3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.2075    2.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925   -0.2775    3.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    0.7273    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    0.2501    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437    1.2894   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    0.1327   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -1.5575   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    0.0745   -5.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -1.7160   -5.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.9077   -5.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -0.4820   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -4.2835   -0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -4.6604   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5120   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -1.6186   -3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -2.3260   -3.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -3.3489   -3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -2.5626   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -4.2043   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -4.0482    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -3.5760    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -2.0473    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.1796   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    0.3311    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.1384    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -3.3155    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.2953    2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -1.9401    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 16  1  0
 28 29  1  0
 16 14  1  0
 29 30  1  0
 14 13  1  0
 30 31  1  0
 12 13  1  0
 30 32  2  0
  8  3  1  0
 23 21  1  0
 33 28  1  0
 33 21  1  0
 12 11  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
 13  2  1  0
 21 22  1  6
  2  3  1  0
  5  6  2  0
  8 11  1  0
  8  9  1  6
 27 26  1  0
  9 10  1  0
  2  1  2  3
 13 44  1  1
 27 28  1  0
 12 43  1  6
 33 34  1  1
 14 15  1  0
 26 23  1  0
 16 17  1  0
 23 24  1  6
 17 18  1  0
 33 12  1  0
 18 20  2  0
 23 25  1  0
 18 19  1  0
 27 60  1  0
 27 61  1  0
 26 58  1  0
 26 59  1  0
 28 62  1  1
 16 47  1  1
 14 45  1  6
 11 41  1  0
 11 42  1  0
  1 35  1  0
  1 36  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
  4 37  1  0
 22 51  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 15 46  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₉

Average Mass

478.5380 Da

Monoisotopic Mass

478.22028 Da

IUPAC Name

(1S,2S,3S,7R,8S,9R,10R,16R)-3-(acetyloxy)-7,9-dihydroxy-16-methoxy-2,6,6-trimethyl-11-methylidene-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,9R,10R,16R)-3-(acetyloxy)-7,9-dihydroxy-16-methoxy-2,6,6-trimethyl-11-methylidene-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]3(OC([H])([H])[H])OC(=O)C([H])=C3C(=C([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C25H34O9/c1-12-15-10-18(28)34-24(15,31-7)11-16-19(12)20(29)21(33-14(3)27)25(30)22(4,5)9-8-17(23(16,25)6)32-13(2)26/h10,16-17,19-21,29-30H,1,8-9,11H2,2-7H3/t16-,17-,19-,20+,21-,23-,24+,25+/m0/s1

InChI Key

FZORVJMAWWTYLA-JLHWGCSWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Caesalpinia minax	JEOL database	Ma, G., et al, J. Nat. Prod. 76, 1025 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Ketal
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	1.33	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.94	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.26 m³·mol⁻¹	ChemAxon
Polarizability	49.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30827962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725698

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, G., et al. (2013). Ma, G., et al, J. Nat. Prod. 76, 1025 (2013). J. Nat. Prod..

Showing NP-Card for caesalpin H (NP0043423)

MOL for NP0043423 (caesalpin H)

3D MOL for NP0043423 (caesalpin H)

3D SDF for NP0043423 (caesalpin H)

3D-SDF for NP0043423 (caesalpin H)

PDB for NP0043423 (caesalpin H)

3D PDB for NP0043423 (caesalpin H)

SMILES for NP0043423 (caesalpin H)

INCHI for NP0043423 (caesalpin H)

Structure for NP0043423 (caesalpin H)

3D Structure for NP0043423 (caesalpin H)