NP-MRD: Showing NP-Card for aglaiabbreviatin A (NP0035727)

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Record Information

Version

2.0

Created at

2021-06-20 19:05:32 UTC

Updated at

2021-06-30 00:06:54 UTC

NP-MRD ID

NP0035727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aglaiabbreviatin A

Provided By

JEOL Database JEOL Logo

Description

Aglaiabbreviatin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. aglaiabbreviatin A is found in Aglaia abbreviata. aglaiabbreviatin A was first documented in 2010 (Zhang, F., et al.). Based on a literature review very few articles have been published on aglaiabbreviatin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121053D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121053D          

 70 74  0  0  0  0            999 V2000
   -2.3396   -2.3701    3.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -2.3806    3.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0404   -2.6753    4.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -3.5453    2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -4.6420    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -3.3494    1.0619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5120   -2.0415    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8467   -0.7765    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3688   -0.5267    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.0612    2.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4553    0.1926    3.6996 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3699    1.3584    3.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0094    1.7595    1.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3918    2.4349    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.4553    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2351    0.7919   -0.7178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7302    1.8566   -1.2675 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7072    3.1045   -0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6231    4.2899   -0.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1532    5.1884   -1.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    6.2850   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    5.7768   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    5.3895   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    4.5117   -3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    3.9718   -4.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    4.3907   -3.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    5.0541    0.5573 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1402    4.2002    1.6543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0930    2.7705    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.2057    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4171    1.0475    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.2240    3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0242    0.0687    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.1034   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.1397   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.0922   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.4425   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    3.4880   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    3.8713   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    5.8447   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    6.9980   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    6.8471   -3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    6.4412   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8724    5.1824    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    6.0550    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    4.2632    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    4.6147    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    2.1724    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.2046    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.8263    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
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 19 18  1  0  0  0  0
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  4  5  2  0  0  0  0
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 15 13  1  0  0  0  0
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 26 24  1  0  0  0  0
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  8  9  1  1  0  0  0
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 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@@](OC1=O)(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-20H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1

> <INCHI_KEY>
JRGYNXKJYVLQBR-QPBHWVAKSA-N

> <FORMULA>
C27H40O3

> <MOLECULAR_WEIGHT>
412.614

> <EXACT_MASS>
412.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.89568835704701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-methyl-5-[(1R,2R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.364947005333333

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962170441482577

> <JCHEM_PKA_STRONGEST_BASIC>
-6.739292384178769

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
119.33299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-5-[(1R,2R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
   -2.3396   -2.3701    3.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -2.3806    3.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0404   -2.6753    4.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -3.5453    2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -4.6420    2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -3.3494    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -2.0415    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.7765    1.3389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3688   -0.5267    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398   -1.0612    2.8060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4553    0.1926    3.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.3584    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    1.7595    1.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3918    2.4349    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.4553    0.7809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2351    0.7919   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    1.8566   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    3.1045   -0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6231    4.2899   -0.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1532    5.1884   -1.9564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1818    6.2850   -2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    5.7768   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    5.3895   -2.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    4.5117   -3.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555    3.9718   -4.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    4.3907   -3.1450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    5.0541    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    4.2002    1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    2.7705    1.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5489    2.2057    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5102    4.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2460   -1.9517    5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800   -3.6631    5.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -2.6657    4.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -3.4184    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -4.1812    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.9371   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781   -2.1322    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.1384    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.0999    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -1.4414    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.2305    2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -0.0125    4.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    0.4866    3.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.0475    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.2240    3.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    3.3705    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    1.8335    2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    2.6487    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242    0.0687    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.1034   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598    1.1397   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.0922   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.4425   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    3.4880   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    3.8713   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    5.8447   -2.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    6.9980   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    6.8471   -3.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952    6.4412   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    5.6399   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    5.1824    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    6.0550    0.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    4.2632    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    4.6147    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    2.1724    2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    1.2046    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.8263    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 19  1  0
 19 18  1  0
 11 12  1  0
  4  5  2  0
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 13 29  1  0
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 30 70  1  0
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      -2.340  -2.370   3.879  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.859  -2.381   3.476  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.040  -2.675   4.760  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.627  -3.545   2.499  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.201  -4.642   2.867  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.043  -3.349   1.062  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.512  -2.042   0.489  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.847  -0.777   1.339  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.369  -0.527   1.238  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.340  -1.061   2.806  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.455   0.193   3.700  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.370   1.358   3.141  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.009   1.760   1.687  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.392   2.435   1.742  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.002   0.455   0.781  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.235   0.792  -0.718  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.730   1.857  -1.268  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.707   3.104  -0.394  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.623   4.290  -0.782  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.153   5.188  -1.956  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.182   6.285  -2.262  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   5.777  -1.800  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.015   5.389  -2.783  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.233   4.512  -3.650  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.656   3.972  -4.655  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.025   4.391  -3.145  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.804   5.054   0.557  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.140   4.200   1.654  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.093   2.771   1.076  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.549   2.206   1.192  0.00  0.00           C+0
HETATM   31  H   UNK     0      -2.582  -1.510   4.511  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.591  -3.274   4.449  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.015  -2.369   3.023  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.246  -1.952   5.554  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.280  -3.663   5.172  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.036  -2.666   4.555  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.132  -3.418   1.003  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.642  -4.181   0.471  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.911  -1.937  -0.527  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.578  -2.132   0.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.627   0.138   0.411  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.790  -0.100   2.150  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.936  -1.441   1.048  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.745  -1.230   2.697  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.064  -0.013   4.701  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.498   0.487   3.845  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.417   1.048   3.206  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.268   2.224   3.807  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.370   3.370   2.307  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.134   1.833   2.264  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.807   2.649   0.756  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.024   0.069   0.807  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.111  -0.103  -1.335  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.260   1.140  -0.881  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.429   2.092  -2.292  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.742   1.442  -1.334  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.319   3.488  -0.417  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.594   3.871  -1.081  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.164   5.845  -2.467  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.288   6.998  -1.438  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.907   6.847  -3.163  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.495   6.441  -0.998  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.045   5.640  -2.959  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.872   5.182   0.766  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.361   6.055   0.552  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.687   4.263   2.601  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.145   4.615   1.830  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.877   2.172   2.237  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.665   1.205   0.775  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.290   2.826   0.680  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2   10    1    3    4                                             
CONECT    3    2   34   35   36                                             
CONECT    4    5    6    2                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37   38                                             
CONECT    7    8    6   39   40                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   41   42   43                                             
CONECT   10    2    8   44   11                                             
CONECT   11   12   10   45   46                                             
CONECT   12   11   13   47   48                                             
CONECT   13   12   15   29   14                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   16   52    8                                             
CONECT   16   15   17   53   54                                             
CONECT   17   18   16   55   56                                             
CONECT   18   19   17   57   29                                             
CONECT   19   27   18   20   58                                             
CONECT   20   19   26   22   21                                             
CONECT   21   20   59   60   61                                             
CONECT   22   23   20   62                                                  
CONECT   23   24   22   63                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   20   24                                                       
CONECT   27   28   19   64   65                                             
CONECT   28   29   27   66   67                                             
CONECT   29   28   13   18   30                                             
CONECT   30   29   68   69   70                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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 28 67  1  0
 27 64  1  0
 27 65  1  0
 23 63  1  0
 22 62  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₃

Average Mass

412.6140 Da

Monoisotopic Mass

412.29775 Da

IUPAC Name

(5S)-5-methyl-5-[(1R,2R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

(5S)-5-methyl-5-[(1R,2R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]furan-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@@](OC1=O)(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C27H40O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h12,16-20H,7-11,13-15H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1

InChI Key

JRGYNXKJYVLQBR-QPBHWVAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia abbreviata	JEOL database	Zhang, F., et al, J. Nat. Prod. 73, 2042 (2010)

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
Steroid lactone
3-oxosteroid
14-alpha-methylsteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

butenolide (CHEBI:70262 )
tetracyclic triterpenoid (CHEBI:70262 )
cyclic terpene ketone (CHEBI:70262 )

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	5.37	ALOGPS
logP	6.36	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	119.33 m³·mol⁻¹	ChemAxon
Polarizability	47.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

26390906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70262

Good Scents ID

Not Available

References

General References

Zhang, F., et al. (2010). Zhang, F., et al, J. Nat. Prod. 73, 2042 (2010). J. Nat. Prod..

Showing NP-Card for aglaiabbreviatin A (NP0035727)

MOL for NP0035727 (aglaiabbreviatin A)

3D MOL for NP0035727 (aglaiabbreviatin A)

3D SDF for NP0035727 (aglaiabbreviatin A)

3D-SDF for NP0035727 (aglaiabbreviatin A)

PDB for NP0035727 (aglaiabbreviatin A)

3D PDB for NP0035727 (aglaiabbreviatin A)

SMILES for NP0035727 (aglaiabbreviatin A)

INCHI for NP0035727 (aglaiabbreviatin A)

Structure for NP0035727 (aglaiabbreviatin A)

3D Structure for NP0035727 (aglaiabbreviatin A)