NP-MRD: Showing NP-Card for pouoside G (NP0036413)

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Record Information

Version

2.0

Created at

2021-06-20 19:35:33 UTC

Updated at

2021-06-30 00:08:03 UTC

NP-MRD ID

NP0036413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pouoside G

Provided By

JEOL Database JEOL Logo

Description

CHEBI:69156 Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. pouoside G is found in Lipastrotethya sp. pouoside G was first documented in 2011 (Lee, J. -H., et al.). Based on a literature review very few articles have been published on CHEBI:69156.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

117119  0  0  0  0            999 V2000
    0.8797    0.0767    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.3190    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.2609    2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.2620    1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    1.6900    1.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4330    3.1735    0.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5581    4.1709    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4862    5.6044    0.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8442    6.3094    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    5.5285   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    6.5197    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    7.4537    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    6.3405    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    5.3030    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    4.1870    3.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3508    0.2563    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -0.6386    0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6387   -0.1684    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1139    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0193   -2.7809   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -3.7068   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -4.2299   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -4.3474   -1.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4184   -3.8026   -1.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2549   -4.6020   -1.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6483   -3.6863   -2.8418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2153   -2.9683   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -4.5568   -3.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -2.6756   -1.9858 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7743   -0.2301   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.8577   -1.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7127    0.8021   -0.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4053   -0.4489   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.2157   -1.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3989    2.5404   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.1731   -2.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1198    3.3887   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.9794   -2.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0014    0.9259   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1004   -0.5152 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7988   -4.6012   -0.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6013   -5.4336   -0.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1803   -5.9977    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5144   -7.5939   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6553    6.5266   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    5.0092   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8322   -5.4204   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3464   -3.8386   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.7374   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -5.3162   -2.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -2.2912   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -2.3690   -4.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7045   -1.1273   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8438   -9.4428   -3.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -9.0048   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121353D          

117119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](O[H])(C([H])=C([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O13/c1-22(11-13-26(44)19-23(2)27(50-24(3)42)20-30-37(5,6)31(45)15-17-39(30,9)49)12-14-29-38(7,8)32(16-18-40(29,10)53-25(4)43)52-36-35(48)34(47)33(46)28(21-41)51-36/h11,15,17,19,26-30,32-36,41,44,46-49H,12-14,16,18,20-21H2,1-10H3/b22-11+,23-19+/t26-,27+,28-,29+,30+,32+,33+,34+,35-,36+,39+,40+/m1/s1

> <INCHI_KEY>
LLVHMDSTXLJMNS-UVPXAHHPSA-N

> <FORMULA>
C40H64O13

> <MOLECULAR_WEIGHT>
752.939

> <EXACT_MASS>
752.434692121

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99602640129822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.787750557666663

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.163858087129054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206224272702835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8762122994293655

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
197.51630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
    0.8797    0.0767    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    0.3190    1.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -0.2609    2.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846    1.2620    1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510    1.6900    1.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4330    3.1735    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    4.1709    1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4862    5.6044    0.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8442    6.3094    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8399    5.5285   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980    6.5197    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    7.4537    1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    6.3405    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    5.3030    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982    4.1870    3.1106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3933    4.1975    3.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    2.9944    3.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346    0.8096    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.5798   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.2563    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3573   -0.6386    0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6387   -0.1684    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -2.1139    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -2.7809   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404   -3.7068   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -4.2299   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -4.3474   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -3.8026   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -4.6020   -1.9197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6483   -3.6863   -2.8418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2153   -2.9683   -3.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -4.5568   -3.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -2.6756   -1.9858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8647   -1.3807   -1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -0.3130   -2.2536 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7743   -0.2301   -1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.8577   -1.4372 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7127    0.8021   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -0.4489   -0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.2157   -1.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3989    2.5404   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.1731   -2.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1198    3.3887   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    0.9794   -2.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0014    0.9259   -3.3975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -3.1004   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -4.6012   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.4336   -0.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1803   -5.9977    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454   -6.5717   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -7.5939   -2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -8.6136   -2.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -7.6860   -2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -0.2816    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.9969    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -0.6890    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.6093    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    3.2279   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808    3.4947    0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    3.7752    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    6.5926    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.6949    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.880   0.077   1.846  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.592   0.319   1.979  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.310  -0.261   2.782  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.985   1.262   1.079  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.351   1.690   1.183  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.433   3.174   0.756  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.558   4.171   1.582  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.486   5.604   0.934  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.844   6.309   0.790  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.840   5.529  -0.470  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.598   6.520   1.792  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.055   7.454   1.327  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.592   6.340   3.259  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.204   5.303   3.837  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.898   4.187   3.111  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.393   4.197   3.458  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.329   2.994   3.661  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.235   0.810   0.298  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.764   0.580  -1.114  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.351   0.256   0.820  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.357  -0.639   0.155  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.639  -0.168   0.584  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.193  -2.114   0.564  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.019  -2.781  -0.111  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.040  -3.707  -1.091  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.307  -4.230  -1.725  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.791  -4.347  -1.682  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.418  -3.803  -1.246  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.255  -4.602  -1.920  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.648  -3.686  -2.842  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.215  -2.968  -3.913  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.639  -4.557  -3.666  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.482  -2.676  -1.986  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.865  -1.381  -1.994  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.788  -0.313  -2.254  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.774  -0.230  -1.232  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.702   0.858  -1.437  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.713   0.802  -0.289  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.405  -0.449  -0.337  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.986   2.216  -1.501  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.399   2.540  -0.234  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.881   2.173  -2.558  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.120   3.389  -2.495  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.958   0.979  -2.327  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.001   0.926  -3.397  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.626  -3.100  -0.515  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.799  -4.601  -0.343  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.601  -5.434  -0.884  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.180  -5.998   0.322  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.245  -6.572  -1.550  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.514  -7.594  -2.071  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.434  -8.614  -2.671  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.704  -7.686  -2.070  0.00  0.00           O+0
HETATM   54  H   UNK     0       1.102  -0.282   0.841  0.00  0.00           H+0
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HETATM   57  H   UNK     0      -2.691   1.609   2.220  0.00  0.00           H+0
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HETATM   59  H   UNK     0      -3.481   3.495   0.770  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.531   3.775   1.514  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.269   6.593   1.756  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.572   5.695   0.253  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.737   7.246   0.228  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.655   6.527  -0.885  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.476   5.009  -1.192  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.128   5.017  -0.427  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.074   7.100   3.834  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.176   5.241   4.923  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.920   5.065   3.057  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.902   3.296   3.104  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.540   4.202   4.546  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.706   2.838   4.544  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.443  -0.040  -1.703  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.655   1.527  -1.650  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.798   0.066  -1.109  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.581   0.455   1.867  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.342  -0.535  -0.934  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.303  -0.681   0.093  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.057  -2.189   1.651  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.127  -2.652   0.374  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.063  -2.453   0.295  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.249  -4.138  -2.815  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.442  -5.287  -1.476  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.207  -3.695  -1.417  0.00  0.00           H+0
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HETATM   89  H   UNK     0      -0.721  -5.316  -2.609  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.961  -2.291  -3.489  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.412  -2.369  -4.584  0.00  0.00           H+0
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HETATM   94  H   UNK     0       2.151  -3.952  -4.424  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.426  -5.004  -3.055  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.488  -2.603  -2.422  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.263  -0.506  -3.225  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.225   0.661  -2.382  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.224   0.864   0.689  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.453   1.603  -0.371  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.705  -1.127  -0.297  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.697   3.018  -1.729  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.805   3.299  -0.415  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.319   2.122  -3.562  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.339   3.230  -3.064  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.383   1.122  -1.405  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.480   0.083  -3.263  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.493  -2.588  -0.079  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.771  -2.751   0.075  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.963  -4.815   0.721  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.734  -4.903  -0.832  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.135  -6.439   0.021  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.390  -5.233   1.077  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.391  -6.794   0.815  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.003  -8.163  -3.488  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.844  -9.443  -3.071  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.106  -9.005  -1.902  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4   18    6   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    8   15    6   60                                             
CONECT    8    9   10    7   11                                             
CONECT    9    8   61   62   63                                             
CONECT   10    8   64   65   66                                             
CONECT   11   12    8   13                                                  
CONECT   12   11                                                            
CONECT   13   14   11   67                                                  
CONECT   14   13   15   68                                                  
CONECT   15   14   16    7   17                                             
CONECT   16   15   69   70   71                                             
CONECT   17   15   72                                                       
CONECT   18   19   20    5                                                  
CONECT   19   18   73   74   75                                             
CONECT   20   21   18   76                                                  
CONECT   21   22   23   20   77                                             
CONECT   22   21   78                                                       
CONECT   23   24   21   79   80                                             
CONECT   24   25   23   81                                                  
CONECT   25   27   24   26                                                  
CONECT   26   25   82   83   84                                             
CONECT   27   25   28   85   86                                             
CONECT   28   27   29   87   88                                             
CONECT   29   30   48   28   89                                             
CONECT   30   29   33   31   32                                             
CONECT   31   30   90   91   92                                             
CONECT   32   30   93   94   95                                             
CONECT   33   30   46   34   96                                             
CONECT   34   33   35                                                       
CONECT   35   36   44   34   97                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   98                                             
CONECT   38   39   37   99  100                                             
CONECT   39   38  101                                                       
CONECT   40   42   37   41  102                                             
CONECT   41   40  103                                                       
CONECT   42   40   43   44  104                                             
CONECT   43   42  105                                                       
CONECT   44   45   35   42  106                                             
CONECT   45   44  107                                                       
CONECT   46   33   47  108  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   29   47   50   49                                             
CONECT   49   48  112  113  114                                             
CONECT   50   48   51                                                       
CONECT   51   50   53   52                                                  
CONECT   52   51  115  116  117                                             
CONECT   53   51                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   49                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  238    0
END

RDKit          3D

117119  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₁₃

Average Mass

752.9390 Da

Monoisotopic Mass

752.43469 Da

IUPAC Name

(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-1-[(1S,2S)-2-hydroxy-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-3,8-dimethyldeca-3,7-dien-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](O[H])(C([H])=C([H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C40H64O13/c1-22(11-13-26(44)19-23(2)27(50-24(3)42)20-30-37(5,6)31(45)15-17-39(30,9)49)12-14-29-38(7,8)32(16-18-40(29,10)53-25(4)43)52-36-35(48)34(47)33(46)28(21-41)51-36/h11,15,17,19,26-30,32-36,41,44,46-49H,12-14,16,18,20-21H2,1-10H3/b22-11+,23-19+/t26-,27+,28-,29+,30+,32+,33+,34+,35-,36+,39+,40+/m1/s1

InChI Key

LLVHMDSTXLJMNS-UVPXAHHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Lipastrotethya sp.	JEOL database	Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Fatty alcohol ester
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Cyclohexenone
Fatty acyl
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Tertiary alcohol
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Acetal
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Primary alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:69156 )

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	3.13	ALOGPS
logP	2.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.52 m³·mol⁻¹	ChemAxon
Polarizability	81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28479691

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56926501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, J. -H., et al. (2011). Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011). J. Nat. Prod..

Showing NP-Card for pouoside G (NP0036413)

MOL for NP0036413 (pouoside G)

3D MOL for NP0036413 (pouoside G)

3D SDF for NP0036413 (pouoside G)

3D-SDF for NP0036413 (pouoside G)

PDB for NP0036413 (pouoside G)

3D PDB for NP0036413 (pouoside G)

SMILES for NP0036413 (pouoside G)

INCHI for NP0036413 (pouoside G)

Structure for NP0036413 (pouoside G)

3D Structure for NP0036413 (pouoside G)