NP-MRD: Showing NP-Card for caesalmin A (NP0028711)

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Record Information

Version

2.0

Created at

2021-06-19 20:31:49 UTC

Updated at

2021-06-29 23:55:39 UTC

NP-MRD ID

NP0028711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalmin A

Provided By

JEOL Database JEOL Logo

Description

caesalmin A is found in Caesalpinia minax and Caesalpinia minax Hence. caesalmin A was first documented in 2001 (Jiang, R.-W., et al.). Based on a literature review very few articles have been published on (1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0³,⁷.0⁸,¹⁹.0¹³,¹⁸]Nonadeca-3(7),5-dien-12-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122313D          

 58 62  0  0  0  0            999 V2000
    1.3631    2.5668    4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.8129    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.7142    3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5180    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9769    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9063    2.7292    0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9658    2.4881    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    2.7115    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.6542    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    3.0745   -0.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7157    2.6546   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    2.5568   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    2.1230   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    1.9492   -3.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    2.2814   -2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    2.1520   -3.3073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7757    2.4846   -2.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681    2.2908   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5997    1.6900   -1.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3148    0.1610   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9677   -3.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6130    3.3869   -3.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.4047   -3.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6626    1.8327   -4.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.9343   -1.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8513    1.7272   -0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9911    0.2597    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.5618    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.2188   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4308    3.6668   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.5660    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.0407    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.6297    4.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7121    3.8105    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    4.1593   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1316    1.9001   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.1423   -3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.8390   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1770   -0.1614   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.4452   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2853    3.4743   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.3116   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.4662   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.4709   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.0037   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3500    2.3250    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.8792   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 23 21  1  0  0  0  0
 25 26  1  0  0  0  0
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 19 20  1  1  0  0  0
 26 29  1  0  0  0  0
 26 27  1  1  0  0  0
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 18  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 19 29  1  0  0  0  0
  8  9  2  0  0  0  0
 29 30  1  6  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
  6 35  1  6  0  0  0
 17 16  1  0  0  0  0
 17 41  1  6  0  0  0
 10 11  1  0  0  0  0
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  4  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.3631    2.5668    4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.8129    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.7142    3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4162    1.9769    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9063    2.7292    0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9658    2.4881    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122313D          

 58 62  0  0  0  0            999 V2000
    1.3631    2.5668    4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.8129    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.7142    3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5180    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6626    1.8327   -4.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.9343   -1.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3429    2.2188   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4308    3.6668   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.5660    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.0407    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.6297    4.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.9064    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    3.8105    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    4.1593   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    2.7706   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    1.9001   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.1423   -3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.8390   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.5593   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.2192   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.1614   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.4452   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.1601   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.5666   -4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    3.4743   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.3116   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.4662   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.4709   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.0037   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    0.0362    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.4622   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.0484    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    2.3445    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    3.6400    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    2.3250    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.8792   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 23 21  1  0  0  0  0
 25 26  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  1  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  1  0  0  0
 26 29  1  0  0  0  0
 26 27  1  1  0  0  0
 19 21  1  0  0  0  0
 26 28  1  0  0  0  0
 18  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 19 29  1  0  0  0  0
  8  9  2  0  0  0  0
 29 30  1  6  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 23 24  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
  6 35  1  6  0  0  0
 17 16  1  0  0  0  0
 17 41  1  6  0  0  0
 10 11  1  0  0  0  0
 10 36  1  1  0  0  0
 15 16  1  0  0  0  0
 18 42  1  1  0  0  0
 15 11  2  0  0  0  0
  4  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
 29  5  1  0  0  0  0
  2  3  2  0  0  0  0
 23 48  1  1  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 21 46  1  6  0  0  0
  5 34  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 22 47  1  0  0  0  0
 24 49  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)[C@]4([H])C5=C(OC([H])=C5[H])C([H])([H])[C@@]([H])([C@@]34[H])[C@@]2(C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11-,12-,14+,15+,16+,17-,18-,21-,22+/m0/s1

> <INCHI_KEY>
PNGGBDIIVKKALA-ZLDHLQCDSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.458

> <EXACT_MASS>
420.178417862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2300154640518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.1632323676666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.727425570562865

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.894644219088761

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8238260134273605

> <JCHEM_POLAR_SURFACE_AREA>
126.43000000000002

> <JCHEM_REFRACTIVITY>
101.37420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.3631    2.5668    4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.8129    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.7142    3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5180    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9769    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9063    2.7292    0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9658    2.4881    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    2.7115    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.6542    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    3.0745   -0.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7157    2.6546   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    2.5568   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    2.1230   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    1.9492   -3.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    2.2814   -2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    2.1520   -3.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    2.4846   -2.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681    2.2908   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5997    1.6900   -1.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3148    0.1610   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9677   -3.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6130    3.3869   -3.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.4047   -3.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6626    1.8327   -4.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.9343   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.7272   -0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9911    0.2597    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.5618    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.2188   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4308    3.6668   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.5660    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.0407    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.6297    4.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.9064    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    3.8105    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    4.1593   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    2.7706   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    1.9001   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.1423   -3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.8390   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.5593   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.2192   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.1614   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.4452   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.1601   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.5666   -4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    3.4743   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.3116   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.4662   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.4709   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.0037   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    0.0362    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.4622   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.0484    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    2.3445    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    3.6400    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    2.3250    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.8792   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 23 21  1  0
 25 26  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 10 18  1  0
 19 20  1  1
 26 29  1  0
 26 27  1  1
 19 21  1  0
 26 28  1  0
 18  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
 19 29  1  0
  8  9  2  0
 29 30  1  6
 21 22  1  0
 17 18  1  0
 23 24  1  0
  5  4  1  0
 23 25  1  0
  6 35  1  6
 17 16  1  0
 17 41  1  6
 10 11  1  0
 10 36  1  1
 15 16  1  0
 18 42  1  1
 15 11  2  0
  4  2  1  0
 19 17  1  0
  2  1  1  0
 29  5  1  0
  2  3  2  0
 23 48  1  1
 25 50  1  0
 25 51  1  0
 21 46  1  6
  5 34  1  1
 20 43  1  0
 20 44  1  0
 20 45  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 30 58  1  0
 16 39  1  0
 16 40  1  0
 12 37  1  0
 13 38  1  0
 22 47  1  0
 24 49  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.363   2.567   4.218  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807   1.813   3.049  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.277   0.714   3.126  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.008   2.518   1.903  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.416   1.977   0.703  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.906   2.729   0.500  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.966   2.488   1.445  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.174   2.712   0.779  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.269   2.654   1.312  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.864   3.075  -0.652  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.716   2.655  -1.779  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.107   2.557  -1.982  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.267   2.123  -3.282  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.061   1.949  -3.893  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.125   2.281  -2.974  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.669   2.152  -3.307  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.776   2.485  -2.057  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.568   2.291  -0.765  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.600   1.690  -1.911  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.315   0.161  -1.867  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.497   1.968  -3.147  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.613   3.387  -3.351  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.922   1.405  -3.002  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.663   1.833  -4.154  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.624   1.934  -1.753  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.851   1.727  -0.417  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.991   0.260   0.038  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.643   2.562   0.635  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.343   2.219  -0.571  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.431   3.667  -0.705  0.00  0.00           O+0
HETATM   31  H   UNK     0       0.922   3.566   4.259  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.109   2.041   5.142  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.451   2.630   4.135  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.234   0.906   0.830  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.712   3.811   0.535  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.701   4.159  -0.701  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.900   2.771  -1.278  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.132   1.900  -3.892  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.496   1.142  -3.684  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.415   2.839  -4.123  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.560   3.559  -2.136  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.819   1.219  -0.680  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.177  -0.161  -0.948  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.211  -0.445  -1.975  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.324  -0.160  -2.694  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.039   1.567  -4.059  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.285   3.474  -4.063  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.918   0.312  -3.012  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.562   1.466  -4.076  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.619   1.471  -1.689  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.834   3.004  -1.897  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.032   0.036   0.307  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.732  -0.462  -0.733  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.386   0.048   0.925  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.717   2.345   0.573  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.533   3.640   0.484  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.350   2.325   1.660  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.656   3.879  -1.637  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   29   34                                             
CONECT    6    5   18    7   35                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   18    8   11   36                                             
CONECT   11   12   10   15                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   11                                                  
CONECT   16   17   15   39   40                                             
CONECT   17   18   16   41   19                                             
CONECT   18   10    6   17   42                                             
CONECT   19   20   21   29   17                                             
CONECT   20   19   43   44   45                                             
CONECT   21   23   19   22   46                                             
CONECT   22   21   47                                                       
CONECT   23   21   24   25   48                                             
CONECT   24   23   49                                                       
CONECT   25   26   23   50   51                                             
CONECT   26   25   29   27   28                                             
CONECT   27   26   52   53   54                                             
CONECT   28   26   55   56   57                                             
CONECT   29   26   19   30    5                                             
CONECT   30   29   58                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
    1.3631    2.5668    4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    1.8129    3.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768    0.7142    3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5180    1.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.9769    0.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9063    2.7292    0.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9658    2.4881    1.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    2.7115    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    2.6542    1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    3.0745   -0.6519 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7157    2.6546   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070    2.5568   -1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674    2.1230   -3.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    1.9492   -3.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    2.2814   -2.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    2.1520   -3.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7757    2.4846   -2.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5681    2.2908   -0.7653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5997    1.6900   -1.9112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3148    0.1610   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.9677   -3.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6130    3.3869   -3.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9219    1.4047   -3.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6626    1.8327   -4.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    1.9343   -1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    1.7272   -0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9911    0.2597    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.5618    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    2.2188   -0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4308    3.6668   -0.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    3.5660    4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.0407    5.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.6297    4.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    0.9064    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    3.8105    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    4.1593   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001    2.7706   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316    1.9001   -3.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.1423   -3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    2.8390   -4.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.5593   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.2192   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -0.1614   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -0.4452   -1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -0.1601   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.5666   -4.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    3.4743   -4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.3116   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.4662   -4.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.4709   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.0037   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    0.0362    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.4622   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.0484    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    2.3445    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    3.6400    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    2.3250    1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    3.8792   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 23 21  1  0
 25 26  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 10 18  1  0
 19 20  1  1
 26 29  1  0
 26 27  1  1
 19 21  1  0
 26 28  1  0
 18  6  1  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
 19 29  1  0
  8  9  2  0
 29 30  1  6
 21 22  1  0
 17 18  1  0
 23 24  1  0
  5  4  1  0
 23 25  1  0
  6 35  1  6
 17 16  1  0
 17 41  1  6
 10 11  1  0
 10 36  1  1
 15 16  1  0
 18 42  1  1
 15 11  2  0
  4  2  1  0
 19 17  1  0
  2  1  1  0
 29  5  1  0
  2  3  2  0
 23 48  1  1
 25 50  1  0
 25 51  1  0
 21 46  1  6
  5 34  1  1
 20 43  1  0
 20 44  1  0
 20 45  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 30 58  1  0
 16 39  1  0
 16 40  1  0
 12 37  1  0
 13 38  1  0
 22 47  1  0
 24 49  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-Trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0,.0,.0,]nonadeca-3(7),5-dien-12-yl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₈

Average Mass

420.4580 Da

Monoisotopic Mass

420.17842 Da

IUPAC Name

(1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl acetate

Traditional Name

(1S,8S,11R,12S,13R,16S,17R,18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])OC(=O)[C@]4([H])C5=C(OC([H])=C5[H])C([H])([H])[C@@]([H])([C@@]34[H])[C@@]2(C([H])([H])[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11-,12-,14+,15+,16+,17-,18-,21-,22+/m0/s1

InChI Key

PNGGBDIIVKKALA-ZLDHLQCDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Caesalpinia minax	JEOL database	Jiang, R.-W., et al, Phytochemistry 57, 517 (2001)
Caesalpinia minax Hence	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Eudesmanolide
Terpene lactone
Naphthofuran
Benzofuran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
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	1.17	ALOGPS
logP	0.16	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.37 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	5	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

552633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, R.-W., et al. (2001). Jiang, R.-W., et al, Phytochemistry 57, 517 (2001). Phytochem..

Showing NP-Card for caesalmin A (NP0028711)

MOL for NP0028711 (caesalmin A)

3D MOL for NP0028711 (caesalmin A)

3D SDF for NP0028711 (caesalmin A)

3D-SDF for NP0028711 (caesalmin A)

PDB for NP0028711 (caesalmin A)

3D PDB for NP0028711 (caesalmin A)

SMILES for NP0028711 (caesalmin A)

INCHI for NP0028711 (caesalmin A)

Structure for NP0028711 (caesalmin A)

3D Structure for NP0028711 (caesalmin A)