NP-MRD: Showing NP-Card for celastroline Bbeta (NP0041133)

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Record Information

Version

2.0

Created at

2021-06-20 23:07:24 UTC

Updated at

2021-06-30 00:15:27 UTC

NP-MRD ID

NP0041133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

celastroline Bbeta

Provided By

JEOL Database JEOL Logo

Description

celastroline Bbeta is found in Celastrus orbiculatus. celastroline Bbeta was first documented in 2012 (Wu, J., et al.). Based on a literature review very few articles have been published on (9R,13S,14S)-3alpha,4alpha-[7-Oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-oic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101073D          

111119  0  0  0  0            999 V2000
   -9.0734    0.5049   -3.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -0.1436   -2.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1876   -1.1936   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1004   -0.8901   -3.7442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6056   -1.0609   -3.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8648    0.2751   -3.4507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6771    1.4625   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2642    2.3302   -3.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    2.3967   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    2.7161   -2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    3.5654   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    4.1051   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    3.8374   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    2.9966   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    2.7816   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    3.2959    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    1.9734   -1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7709    0.8727   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1996    4.8980    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    4.9493   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869    6.2757    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    3.7868    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    3.0690    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    1.9358    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.6502    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.3998    2.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2455    0.9343    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.5831    2.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0034   -1.7721    3.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0221   -2.5408    2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0895   -3.1085    3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -3.7457    2.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2012   -4.6269    1.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9508   -3.8612    0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1007   -4.7727   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.6612   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.9892   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -3.0726   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -2.5265    0.6202 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7578   -1.6536    1.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9405   -0.4248    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8857   -0.9044    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    0.5447    0.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1871    1.7505   -0.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2786    2.5817    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1479    3.6039    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    3.4625   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    3.9669   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    4.8191   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.3941   -3.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    4.9447   -1.8171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2645    6.1425   -2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    3.8073   -2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8814    1.3223   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944   -0.2318   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6795    0.9043   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8865   -1.9262   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.7245   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.7472   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.3601   -4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5612   -1.8766   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234   -1.6393   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.6521   -4.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.5480   -4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.0793   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    2.7685   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    3.1681   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    1.7604   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.3148   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    4.2858    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0399    2.6635   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    1.5214   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.2910   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    7.1230   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7502    0.1423    3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.5328    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -0.0601    3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -0.9527    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -1.4118    4.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -2.4622    3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826   -2.3006    4.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285   -3.7770    4.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -3.6684    3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -4.3805    2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -3.4174    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -5.1376    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -5.4329    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -4.2757   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -5.6976   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731   -5.0502    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -3.0327   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -2.7804    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -1.9235   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.1473    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -1.1812   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3002   -1.7512    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    0.0286   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    0.8867    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    2.3955   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.3871   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    4.4683    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.9916    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    3.1834    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    3.8087   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.2422   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 36  1  6  0  0  0
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M  END

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
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   -7.7692   -0.1436   -2.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8137    4.9493   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0121    3.7868    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101073D          

111119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0041133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C([H])C(=O)[C@@]6(O[H])OC7=C(O[C@@]56C([H])([H])[H])C([H])=C5C(=O)C([H])([H])[C@]6([H])[C@](C5=C7[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H58O7/c1-38(2)13-10-14-41(5)28-22-32-31(21-26(28)30(47)24-34(38)41)52-45(9)27-11-12-33-42(6,29(27)23-36(48)46(45,51)53-32)18-20-44(8)35-25-40(4,37(49)50)16-15-39(35,3)17-19-43(33,44)7/h11-12,21-23,34-35,51H,10,13-20,24-25H2,1-9H3,(H,49,50)/t34-,35+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1

> <INCHI_KEY>
CZNJENPZSMDYJZ-WCYPEJQNSA-N

> <FORMULA>
C46H58O7

> <MOLECULAR_WEIGHT>
722.963

> <EXACT_MASS>
722.418254208

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.84947094643428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
8.950465749666666

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.029729777029562

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.776618983149894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.755535305692912

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
205.0100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
   -9.0734    0.5049   -3.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -0.1436   -2.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1876   -1.1936   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1004   -0.8901   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6056   -1.0609   -3.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    0.2751   -3.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4625   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2642    2.3302   -3.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    2.3967   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    2.7161   -2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    3.5654   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    4.1051   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    3.8374   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    2.9966   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5037    2.7816   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8325    3.2959    0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801    1.9734   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7709    0.8727   -1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1996    4.8980    0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    4.9493   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2869    6.2757    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    3.7868    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    3.0690    1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    1.9358    1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.6502    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.3998    2.2059 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2455    0.9343    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -0.5831    2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -1.7721    3.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -2.5408    2.7128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0895   -3.1085    3.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966   -3.7457    2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -4.6269    1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508   -3.8612    0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1007   -4.7727   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -3.6612   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.9892   -1.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -3.0726   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5551   -2.5265    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578   -1.6536    1.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9405   -0.4248    1.0432 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8857   -0.9044    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    0.5447    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.7505   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    2.5817    0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1479    3.6039    1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    3.4625   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    3.9669   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    4.8191   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.3941   -3.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    4.9447   -1.8171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2645    6.1425   -2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    3.8073   -2.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8814    1.3223   -3.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944   -0.2318   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6795    0.9043   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8865   -1.9262   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841   -0.7245   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.7472   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -0.3601   -4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5612   -1.8766   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234   -1.6393   -2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -1.6521   -4.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.5480   -4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570    0.0793   -2.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    2.7685   -4.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8555    3.1681   -3.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8965    1.7604   -4.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132    2.3148   -3.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    4.2858    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0399    2.6635   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1850    1.5214   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061    0.2910   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    7.1230   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    6.4737    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    6.2725    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.2914    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.3306    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    1.5567    4.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.1423    3.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.5328    2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5077   -0.9527    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7731   -5.0502    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4016    0.0286   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092    0.8867    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624    2.3955   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.3871   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    4.4683    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    3.9916    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    3.1834    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    3.8087   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    6.2422   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -9.073   0.505  -3.075  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.769  -0.144  -2.563  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.188  -1.194  -1.500  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.100  -0.890  -3.744  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.606  -1.061  -3.542  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.865   0.275  -3.451  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.677   1.462  -2.837  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.264   2.330  -3.976  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.742   2.397  -2.041  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.459   2.716  -2.532  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.602   3.565  -1.829  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.999   4.105  -0.613  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.272   3.837  -0.122  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.144   2.997  -0.833  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.504   2.782  -0.278  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.832   3.296   0.788  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.480   1.973  -1.091  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.771   0.873  -1.888  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.200   4.898   0.163  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.814   4.949  -0.267  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.287   6.276   0.318  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.012   3.787   0.352  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.465   3.069   1.393  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.238   1.936   1.926  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.518   1.650   1.614  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.248   0.400   2.206  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.245   0.934   3.276  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.295  -0.583   2.952  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.003  -1.772   3.595  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.022  -2.541   2.713  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.090  -3.108   3.699  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.297  -3.746   2.067  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.201  -4.627   1.214  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.951  -3.861   0.113  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.101  -4.773  -0.385  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.040  -3.661  -1.097  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.869  -3.989  -1.198  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.655  -3.073  -2.143  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.555  -2.527   0.620  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.758  -1.654   1.644  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.941  -0.425   1.043  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.886  -0.904   0.011  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.901   0.545   0.289  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.187   1.751  -0.328  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.279   2.582   0.622  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.148   3.604   1.400  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.295   3.462  -0.236  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.642   3.967  -1.437  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.736   4.819  -2.239  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.183   5.394  -3.235  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.731   4.945  -1.817  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.264   6.143  -2.398  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.383   3.807  -2.397  0.00  0.00           O+0
HETATM   54  H   UNK     0      -8.881   1.322  -3.774  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.694  -0.232  -3.598  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.680   0.904  -2.254  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.886  -1.926  -1.921  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.684  -0.725  -0.645  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.322  -1.747  -1.120  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.268  -0.360  -4.689  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.561  -1.877  -3.882  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.423  -1.639  -2.627  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.183  -1.652  -4.362  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.512   0.548  -4.454  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.957   0.079  -2.864  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.470   2.769  -4.593  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.856   3.168  -3.592  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.896   1.760  -4.659  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.113   2.315  -3.483  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.586   4.286   0.818  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.040   2.664  -1.729  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.185   1.521  -0.384  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.206   0.291  -1.139  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.896   7.123  -0.017  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.755   6.474   0.047  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.356   6.272   1.413  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.423   3.291   1.857  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.351   1.331   2.607  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.725   1.557   4.015  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.750   0.142   3.834  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.053   1.533   2.860  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.775  -0.060   3.766  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.508  -0.953   2.285  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.495  -1.412   4.508  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.236  -2.462   3.973  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.583  -2.301   4.252  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.628  -3.777   4.435  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.880  -3.668   3.192  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.868  -4.380   2.855  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.439  -3.417   1.476  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.917  -5.138   1.870  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.595  -5.433   0.780  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.708  -4.276  -1.150  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.711  -5.698  -0.826  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.773  -5.050   0.435  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.958  -3.033  -2.831  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.497  -2.780   1.129  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.878  -1.924  -0.232  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.562  -1.147   2.201  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.361  -1.181  -0.932  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.157  -0.129  -0.245  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.300  -1.751   0.359  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.402   0.029  -0.537  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.709   0.887   0.944  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.962   2.396  -0.764  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.599   1.387  -1.182  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.413   4.468   0.778  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.628   3.992   2.284  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.102   3.183   1.724  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.614   3.809  -1.890  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.792   6.242  -3.248  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2   18    4    1    3                                             
CONECT    3    2   57   58   59                                             
CONECT    4    5    2   60   61                                             
CONECT    5    6    4   62   63                                             
CONECT    6    7    5   64   65                                             
CONECT    7    9   18    6    8                                             
CONECT    8    7   66   67   68                                             
CONECT    9   10   14    7                                                  
CONECT   10   11    9   69                                                  
CONECT   11   53   12   10                                                  
CONECT   12   19   11   13                                                  
CONECT   13   14   12   70                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   71   72                                             
CONECT   18   17    7    2   73                                             
CONECT   19   20   12                                                       
CONECT   20   51   19   22   21                                             
CONECT   21   20   74   75   76                                             
CONECT   22   23   20   47                                                  
CONECT   23   22   24   77                                                  
CONECT   24   23   25   78                                                  
CONECT   25   24   45   26                                                  
CONECT   26   27   25   41   28                                             
CONECT   27   26   79   80   81                                             
CONECT   28   29   26   82   83                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   40   32   31                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   33   89   90                                             
CONECT   33   32   34   91   92                                             
CONECT   34   36   33   39   35                                             
CONECT   35   34   93   94   95                                             
CONECT   36   34   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   96                                                       
CONECT   39   40   34   97   98                                             
CONECT   40   30   39   41   99                                             
CONECT   41   42   43   26   40                                             
CONECT   42   41  100  101  102                                             
CONECT   43   41   44  103  104                                             
CONECT   44   45   43  105  106                                             
CONECT   45   47   46   25   44                                             
CONECT   46   45  107  108  109                                             
CONECT   47   45   48   22                                                  
CONECT   48   47   49  110                                                  
CONECT   49   50   51   48                                                  
CONECT   50   49                                                            
CONECT   51   20   53   52   49                                             
CONECT   52   51  111                                                       
CONECT   53   51   11                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   13                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   38                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   48                                                            
CONECT  111   52                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  238    0
END

RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
   -9.0734    0.5049   -3.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -0.1436   -2.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1876   -1.1936   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1004   -0.8901   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8648    0.2751   -3.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771    1.4625   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2642    2.3302   -3.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    2.3967   -2.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4587    2.7161   -2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(9R,13S,14S)-3a,4a-[7-Oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-Oate	Generator
(9R,13S,14S)-3a,4a-[7-Oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-Oic acid	Generator
(9R,13S,14S)-3alpha,4alpha-[7-Oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-Oate	Generator
(9R,13S,14S)-3Α,4α-[7-oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-Oate	Generator
(9R,13S,14S)-3Α,4α-[7-oxopodocarpa-8(14),9(11),12-triene-12,13-diylbis(oxy)]-2-oxo-3-hydroxy-4,9,13-trimethyl-23,24,25,26-tetranoroleana-1(10),5,7-triene-29-Oic acid	Generator

Chemical Formula

C₄₆H₅₈O₇

Average Mass

722.9630 Da

Monoisotopic Mass

722.41825 Da

IUPAC Name

(2S,9S,14S,19S,23R,26S,27R,29R,32S,35S)-19-hydroxy-2,10,10,14,23,26,29,32,35-nonamethyl-7,20-dioxo-3,18-dioxanonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{9,14}.0^{23,36}.0^{26,35}.0^{27,32}]octatriaconta-1(38),4(17),5,15,21,36-hexaene-29-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C([H])C(=O)[C@@]6(O[H])OC7=C(O[C@@]56C([H])([H])[H])C([H])=C5C(=O)C([H])([H])[C@]6([H])[C@](C5=C7[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C6(C([H])([H])[H])C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C46H58O7/c1-38(2)13-10-14-41(5)28-22-32-31(21-26(28)30(47)24-34(38)41)52-45(9)27-11-12-33-42(6,29(27)23-36(48)46(45,51)53-32)18-20-44(8)35-25-40(4,37(49)50)16-15-39(35,3)17-19-43(33,44)7/h11-12,21-23,34-35,51H,10,13-20,24-25H2,1-9H3,(H,49,50)/t34-,35+,39+,40+,41+,42-,43+,44-,45-,46+/m0/s1

InChI Key

CZNJENPZSMDYJZ-WCYPEJQNSA-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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Celastrus orbiculatus	JEOL database	Wu, J., et al, Phytochem. 75, 159 (2012)

Chemical Taxonomy

Classification

Not classified

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	7.54	ALOGPS
logP	8.95	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	205.01 m³·mol⁻¹	ChemAxon
Polarizability	81.85 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56958938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, J., et al. (2012). Wu, J., et al, Phytochem. 75, 159 (2012). Phytochem..

Showing NP-Card for celastroline Bbeta (NP0041133)

MOL for NP0041133 (celastroline Bbeta)

3D MOL for NP0041133 (celastroline Bbeta)

3D SDF for NP0041133 (celastroline Bbeta)

3D-SDF for NP0041133 (celastroline Bbeta)

PDB for NP0041133 (celastroline Bbeta)

3D PDB for NP0041133 (celastroline Bbeta)

SMILES for NP0041133 (celastroline Bbeta)

INCHI for NP0041133 (celastroline Bbeta)

Structure for NP0041133 (celastroline Bbeta)

3D Structure for NP0041133 (celastroline Bbeta)