NP-MRD: Showing NP-Card for podospermic acid (NP0027852)

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Record Information

Version

2.0

Created at

2021-06-19 19:53:48 UTC

Updated at

2021-06-29 23:54:14 UTC

NP-MRD ID

NP0027852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

podospermic acid

Provided By

JEOL Database JEOL Logo

Description

podospermic acid is found in Podospermum laciniatum. podospermic acid was first documented in 2005 (Zidorn, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121533D          

 85 88  0  0  0  0            999 V2000
   -2.8666    2.9432    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    3.3474    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    4.0156    2.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    3.2495    2.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6907    1.8775    3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    1.7132    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.4542    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.6329    4.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.8619    4.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -0.4821    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -1.5807    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    0.7592    2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    3.2084    1.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    2.3289    1.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6544    0.9228    1.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2181   -0.1273    1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2067   -3.3056   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 30 31  2  0  0  0  0
 18 19  2  0  0  0  0
 16 33  1  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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   -2.5562    3.3474    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2694   -5.7709   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -4.2661    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1261   -2.3946    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1547    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.3894    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.9623    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.9846   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    3.5833   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4078   -2.5484   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1427    0.8176   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8008    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    4.2015    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 30 31  2  0
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 16 33  1  0
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  3 50  1  0
  3 51  1  0
 11 57  1  0
  9 56  1  0
M  END


  Mrv1652306192121533D          

 85 88  0  0  0  0            999 V2000
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   -2.5562    3.3474    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    4.0156    2.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8372    3.2495    2.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6907    1.8775    3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    1.7132    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.4542    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.6329    4.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.8619    4.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -0.4821    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -1.5807    2.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    0.7592    2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    3.2084    1.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6544    0.9228    1.8174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2181   -0.1273    1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0789   -0.1560   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8886   -3.9893   -3.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -4.5830   -2.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4844   -4.3204   -1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -4.8598   -0.4264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -3.4728   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1295   -2.6111    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.4667    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.2845    1.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0049    1.7352    0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9495    1.8039   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.7324   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    3.5589   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    2.5824   -2.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0875    1.9799   -3.1230 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1985    0.5105   -2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.4569   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8167   -3.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -2.2079   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.5211   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -1.2556   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.6499   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.0964   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    2.7486    1.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.0740    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    4.0820    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4656   -4.2040   -4.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5511   -4.2661    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.3056   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3213   -0.3894    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.9623    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6312    3.5833   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1772    2.1053   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -0.1561   -4.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -2.5484   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -4.0395   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1427    0.8176   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8008    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    4.2015    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 11 57  1  0  0  0  0
  9 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(OC(=O)C([H])([H])C([H])([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-3,7-9,13-15,27-28,32,35-40,44H,4-6,10-12,16-17H2,(H,45,46)/t27-,28-,32-,34+/m1/s1

> <INCHI_KEY>
LDNAZLOULBIOHZ-UPHZGLEOSA-N

> <FORMULA>
C34H36O15

> <MOLECULAR_WEIGHT>
684.647

> <EXACT_MASS>
684.205420459

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.75526326845467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S,5R)-1,3,5-tris({[3-(3,4-dihydroxyphenyl)propanoyl]oxy})-4-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.643419922333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.811384028399083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.280853308343906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.603579544120672

> <JCHEM_POLAR_SURFACE_AREA>
257.80999999999995

> <JCHEM_REFRACTIVITY>
167.01379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S,5R)-1,3,5-tris({[3-(3,4-dihydroxyphenyl)propanoyl]oxy})-4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -2.8666    2.9432    0.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    3.3474    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    4.0156    2.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372    3.2495    2.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6907    1.8775    3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    1.7132    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088    0.4542    5.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197   -0.6329    4.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.8619    4.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055   -0.4821    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1295   -2.6111    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0157   -1.4667    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028    0.2845    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    1.7352    0.8639 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9495    1.8039   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.7324   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226    3.5589   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    2.5824   -2.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.9799   -3.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    0.5105   -2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -0.4569   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.8167   -3.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008   -2.2079   -2.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.5211   -1.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896   -1.2556   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.6499   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514    0.0964   -1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    2.7486    1.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.0740    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    4.0820    3.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    5.0370    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2805    3.1493    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586    3.8304    3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967    2.5654    5.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    0.3259    6.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -2.4571    4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -1.2692    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    0.8682    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    2.3805    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114    0.6723    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.9379    2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.1389   -2.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.3997   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -2.0853   -2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -1.5075   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -2.5703   -4.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -4.2040   -4.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -5.7709   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -4.2661    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -3.3056   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.3946    3.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1547    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.3894    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.9623    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.9846   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    3.5833   -3.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393    2.5176   -2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1772    2.1053   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -0.1561   -4.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -2.5484   -4.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075   -4.0395   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -2.6274   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.8176   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8008    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    4.2015    0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0
 30 31  2  0
 18 19  2  0
 16 33  1  0
 35 36  1  0
 30 32  1  0
 36 38  1  0
 33 34  1  0
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 17 18  1  0
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 48 14  1  0
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 21 22  1  0
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 15 16  1  0
 43 44  1  0
 22 29  2  0
 45 46  1  0
 29 27  1  0
  5  6  2  0
  6  7  1  0
 27 25  2  0
  7  8  2  0
  8 10  1  0
 25 24  1  0
 10 12  2  0
 12  5  1  0
 48 49  1  0
  5  4  1  0
 24 23  2  0
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  3  2  1  0
  2  1  2  0
  2 13  1  0
 27 28  1  0
 10 11  1  0
  8  9  1  0
 14 13  1  0
 16 17  1  6
 16 30  1  0
 34 35  1  0
 48 84  1  1
 49 85  1  0
 15 60  1  0
 15 61  1  0
 34 74  1  1
 33 72  1  0
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 14 59  1  6
 32 71  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 29 70  1  0
 24 67  1  0
 23 66  1  0
 28 69  1  0
 26 68  1  0
 38 75  1  0
 38 76  1  0
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 39 78  1  0
 41 79  1  0
 42 80  1  0
 47 83  1  0
 44 81  1  0
 46 82  1  0
  6 54  1  0
  7 55  1  0
 12 58  1  0
  4 52  1  0
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  3 50  1  0
  3 51  1  0
 11 57  1  0
  9 56  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  O   UNK     0      -2.867   2.943   0.283  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.556   3.347   1.397  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.514   4.016   2.350  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.837   3.249   2.420  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.691   1.878   3.042  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.785   1.713   4.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.609   0.454   5.016  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.320  -0.633   4.205  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.129  -1.862   4.770  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.205  -0.482   2.827  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.851  -1.581   2.093  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.413   0.759   2.237  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.327   3.208   1.969  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.426   2.329   1.262  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.654   0.923   1.817  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.218  -0.127   1.120  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.079  -0.156  -0.297  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.320  -0.542  -0.706  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.223  -0.919   0.034  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.451  -0.423  -2.208  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.971  -1.716  -2.844  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.913  -2.794  -2.853  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.168  -3.074  -4.009  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.889  -3.989  -3.966  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.224  -4.583  -2.758  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.328  -5.385  -2.680  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.484  -4.320  -1.613  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.896  -4.860  -0.426  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.611  -3.473  -1.666  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.087  -1.523   1.778  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.130  -2.611   1.220  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.016  -1.467   3.123  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.703   0.285   1.275  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.005   1.735   0.864  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.950   1.804  -0.578  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.758   2.732  -1.158  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.423   3.559  -0.544  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.767   2.582  -2.655  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.088   1.980  -3.123  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.199   0.510  -2.791  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.712  -0.457  -3.686  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.773  -1.817  -3.369  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.301  -2.208  -2.146  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.357  -3.521  -1.770  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.790  -1.256  -1.258  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.301  -1.650  -0.054  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.751   0.096  -1.570  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.030   2.749   1.508  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.224   4.074   1.001  0.00  0.00           O+0
HETATM   50  H   UNK     0      -3.062   4.082   3.347  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.681   5.037   1.992  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.281   3.149   1.421  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.559   3.830   3.009  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.997   2.565   5.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.688   0.326   6.091  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.012  -2.457   4.002  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.480  -1.269   1.236  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.338   0.868   1.158  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.625   2.381   0.184  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.711   0.672   1.728  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.468   0.938   2.900  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.486  -0.139  -2.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.149   0.400  -2.401  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.861  -2.085  -2.320  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.285  -1.508  -3.874  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.394  -2.570  -4.946  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.466  -4.204  -4.861  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.269  -5.771  -1.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.551  -4.266   0.278  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.207  -3.306  -0.773  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.126  -2.395   3.420  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.013   0.155   2.320  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.321  -0.389   0.668  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.029   1.962   1.187  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.907   1.985  -2.979  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.631   3.583  -3.081  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.939   2.518  -2.687  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.177   2.105  -4.209  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.283  -0.156  -4.639  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.408  -2.548  -4.081  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.808  -4.040  -2.393  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.256  -2.627  -0.088  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.143   0.818  -0.857  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.217   2.801   2.587  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.179   4.202   0.825  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   13                                                  
CONECT    3    4    2   50   51                                             
CONECT    4    5    3   52   53                                             
CONECT    5    6   12    4                                                  
CONECT    6    5    7   54                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   56                                                       
CONECT   10    8   12   11                                                  
CONECT   11   10   57                                                       
CONECT   12   10    5   58                                                  
CONECT   13    2   14                                                       
CONECT   14   48   15   13   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   33   15   17   30                                             
CONECT   17   18   16                                                       
CONECT   18   19   17   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   62   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   29   23                                                  
CONECT   23   24   22   66                                                  
CONECT   24   25   23   67                                                  
CONECT   25   26   27   24                                                  
CONECT   26   25   68                                                       
CONECT   27   29   25   28                                                  
CONECT   28   27   69                                                       
CONECT   29   22   27   70                                                  
CONECT   30   31   32   16                                                  
CONECT   31   30                                                            
CONECT   32   30   71                                                       
CONECT   33   16   34   72   73                                             
CONECT   34   33   48   35   74                                             
CONECT   35   36   34                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   75   76                                             
CONECT   39   38   40   77   78                                             
CONECT   40   39   41   47                                                  
CONECT   41   40   42   79                                                  
CONECT   42   41   43   80                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   81                                                       
CONECT   45   43   47   46                                                  
CONECT   46   45   82                                                       
CONECT   47   45   40   83                                                  
CONECT   48   34   14   49   84                                             
CONECT   49   48   85                                                       
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   44                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
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   -4.1293   -1.8619    4.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₅

Average Mass

684.6470 Da

Monoisotopic Mass

684.20542 Da

IUPAC Name

(1S,3R,4S,5R)-1,3,5-tris({[3-(3,4-dihydroxyphenyl)propanoyl]oxy})-4-hydroxycyclohexane-1-carboxylic acid

Traditional Name

(1S,3R,4S,5R)-1,3,5-tris({[3-(3,4-dihydroxyphenyl)propanoyl]oxy})-4-hydroxycyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(OC(=O)C([H])([H])C([H])([H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

InChI Identifier

InChI=1S/C34H36O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-3,7-9,13-15,27-28,32,35-40,44H,4-6,10-12,16-17H2,(H,45,46)/t27-,28-,32-,34+/m1/s1

InChI Key

LDNAZLOULBIOHZ-UPHZGLEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Scorzonera laciniata	JEOL database	Zidorn, C., et al, Tetrahedron Letts. 46, 1291 (2005)

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	2.59	ALOGPS
logP	3.64	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	257.81 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.01 m³·mol⁻¹	ChemAxon
Polarizability	64.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zidorn, C., et al. (2005). Zidorn, C., et al, Tetrahedron Letts. 46, 1291 (2005). Tetrahedron Lett.

Showing NP-Card for podospermic acid (NP0027852)

MOL for NP0027852 (podospermic acid)

3D MOL for NP0027852 (podospermic acid)

3D SDF for NP0027852 (podospermic acid)

3D-SDF for NP0027852 (podospermic acid)

PDB for NP0027852 (podospermic acid)

3D PDB for NP0027852 (podospermic acid)

SMILES for NP0027852 (podospermic acid)

INCHI for NP0027852 (podospermic acid)

Structure for NP0027852 (podospermic acid)

3D Structure for NP0027852 (podospermic acid)