NP-MRD: Showing NP-Card for 3-oxo-11alpha-methoxyolean-12-ene (NP0039633)

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Record Information

Version

2.0

Created at

2021-06-20 22:00:28 UTC

Updated at

2021-06-30 00:13:05 UTC

NP-MRD ID

NP0039633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-oxo-11alpha-methoxyolean-12-ene

Provided By

JEOL Database JEOL Logo

Description

11Alpha-Methoxyoleana-12-ene-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-oxo-11alpha-methoxyolean-12-ene is found in Maytenus spinosa, Neolitsea hiiranensis and Maytenus vitis-idaea. 3-oxo-11alpha-methoxyolean-12-ene was first documented in 2010 (Almeida, M. T. R., et al.). Based on a literature review very few articles have been published on 11alpha-Methoxyoleana-12-ene-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100003D          

 83 87  0  0  0  0            999 V2000
    3.1858    1.6783    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.0016    0.5248   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.9424   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.5678   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.2896   -4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.2984   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.2369   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9925   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.8006   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.4809   -4.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -0.1105   -4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -0.0800   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.6589   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.2524   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    2.8240   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.6019   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.0616   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
 29 30  1  0
 27 24  1  0
 24 23  1  0
 31 30  1  0
 33 19  1  0
 13 14  1  1
 12 11  1  0
 24 25  1  1
 27 28  2  0
 11  8  1  0
  8  7  1  0
  5 17  1  0
 33  3  1  0
 19 17  1  0
  5  4  2  0
  4  3  1  0
  6 39  1  1
 31 23  1  0
  8  9  1  1
  6 13  1  0
 33 83  1  6
  6  7  1  0
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 31 33  1  0
  3  2  1  0
 23 22  1  0
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  2  1  1  0
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 23 69  1  6
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 20 62  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306212100003D          

 83 87  0  0  0  0            999 V2000
    3.1858    1.6783    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5301   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.4170    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -0.4042    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -1.4844    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.1746    3.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0628   -3.2873    3.1699 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4649   -4.0624    4.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2794   -3.1696    5.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -5.2552    4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -4.5996    5.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1727   -3.5072    5.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2321   -2.6441    4.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9883   -1.4154    4.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -3.4497    3.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6371   -2.6415    2.0588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4912   -2.0241    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1089   -3.1895    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.8228    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7604    0.2640    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -1.3539   -0.7375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5310   -0.3580   -1.8224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3140    0.0170   -2.6819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7100    0.7692   -4.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8593    1.7831   -3.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.2563   -5.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.4839   -4.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    2.4538   -5.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610    0.8857   -4.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0992    0.7952   -2.7351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1838    0.7048   -1.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5551    2.1606   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -0.2029   -0.5477 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1423    1.6719   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    1.6640    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    2.5913   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    1.4029    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745   -0.0585    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -1.4226    4.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -4.0131    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600   -2.8492    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.7254    6.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -2.2885    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.8118    4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -5.9343    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -4.9161    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -5.8358    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -5.3638    4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -5.1054    6.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -3.9719    5.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.8620    6.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -1.7252    5.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3212   -1.8753    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -3.5415   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -4.0781    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.9219   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.0843    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    0.5748    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    1.1681    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2517   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.6510   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.8340   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.5248   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.9424   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.5678   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.2896   -4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.2984   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.2369   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9925   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.8006   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.4809   -4.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -0.1105   -4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -0.0800   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.6589   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.2524   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    2.8240   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.6019   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.0616   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
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 31 30  1  0  0  0  0
 33 19  1  0  0  0  0
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 12 11  1  0  0  0  0
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 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  5 17  1  0  0  0  0
 33  3  1  0  0  0  0
 19 17  1  0  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
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 31 23  1  0  0  0  0
  8  9  1  1  0  0  0
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 33 83  1  6  0  0  0
  6  7  1  0  0  0  0
 17 18  1  6  0  0  0
 13 12  1  0  0  0  0
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 31 33  1  0  0  0  0
  3  2  1  0  0  0  0
 23 22  1  0  0  0  0
 31 32  1  1  0  0  0
 22 21  1  0  0  0  0
 24 26  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  1  0  0  0
 29 27  1  0  0  0  0
  2  1  1  0  0  0  0
 12 50  1  0  0  0  0
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 11 48  1  0  0  0  0
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  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  4 38  1  0  0  0  0
  3 37  1  1  0  0  0
 23 69  1  6  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-23,25H,10-17,19H2,1-9H3/t21-,22+,23-,25+,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
DDFYILPCWYVCJM-PWKLFZQFSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.739

> <EXACT_MASS>
454.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.88784411791451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

> <ALOGPS_LOGP>
6.62

> <JCHEM_LOGP>
7.456937706666666

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.15213572613258

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
137.2747

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.1858    1.6783    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5301   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.4170    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -0.4042    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -1.4844    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.1746    3.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0628   -3.2873    3.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -4.0624    4.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2794   -3.1696    5.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -5.2552    4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -4.5996    5.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -3.5072    5.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -2.6441    4.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7238   -2.2885    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -2.8118    4.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -5.9343    3.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656   -4.9161    3.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -5.8358    4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -5.3638    4.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -5.1054    6.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -3.9719    5.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2752   -0.6975    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -0.8701    5.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836   -4.3704    2.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -3.7730    3.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -3.2950    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212   -1.8753    2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -3.5415   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -4.0781    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.9219   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.0843    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    0.5748    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    1.1681    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2517   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.6510   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.8340   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.5248   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.9424   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.5678   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.2896   -4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.2984   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.2369   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630   -0.9925   -5.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.8006   -4.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    1.4809   -4.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040   -0.1105   -4.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -0.0800   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    1.6589   -2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    2.2524   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    2.8240   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.6019   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -1.0616   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 16  1  0
 16 15  1  0
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 11  8  1  0
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 33  3  1  0
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  4  3  1  0
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  1 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.186   1.678   0.213  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.449   0.530  -0.189  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.176   0.417   0.454  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.374  -0.404   1.702  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.658  -1.484   2.078  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.014  -2.175   3.402  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.063  -3.287   3.170  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.465  -4.062   4.441  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.279  -3.170   5.397  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.355  -5.255   4.040  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.195  -4.600   5.126  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.173  -3.507   5.427  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.232  -2.644   4.202  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.988  -1.415   4.771  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.170  -3.450   3.275  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.637  -2.642   2.059  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.491  -2.024   1.200  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.109  -3.189   0.353  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.066  -0.823   0.248  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.760   0.264   1.128  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.139  -1.354  -0.738  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.531  -0.358  -1.822  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.314   0.017  -2.682  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.710   0.769  -4.005  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.859   1.783  -3.841  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.150  -0.256  -5.073  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.480   1.484  -4.573  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.566   2.454  -5.327  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.861   0.886  -4.239  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.099   0.795  -2.735  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.184   0.705  -1.832  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.555   2.161  -1.457  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.152  -0.203  -0.548  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.142   1.672  -0.317  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.384   1.664   1.288  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.647   2.591  -0.058  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.829   1.403   0.779  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.175  -0.059   2.352  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.512  -1.423   4.032  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.687  -4.013   2.445  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.960  -2.849   2.711  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.576  -3.725   6.293  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.724  -2.289   5.729  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.195  -2.812   4.912  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.829  -5.934   3.360  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.266  -4.916   3.533  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.658  -5.836   4.919  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.726  -5.364   4.494  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.460  -5.105   6.064  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.720  -3.972   5.865  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.581  -2.862   6.215  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.901  -1.725   5.293  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.275  -0.698   4.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.366  -0.870   5.490  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.684  -4.370   2.936  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.058  -3.773   3.835  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.257  -3.295   1.431  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.321  -1.875   2.428  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.568  -3.542  -0.427  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.305  -4.078   0.957  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.059  -2.922  -0.121  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.721  -0.084   1.522  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.156   0.575   1.983  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.995   1.168   0.572  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.795  -2.252  -1.255  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.043  -1.651  -0.192  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.296  -0.834  -2.447  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.002   0.525  -1.380  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.876  -0.942  -3.003  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.626   2.568  -3.118  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.078   2.290  -4.789  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.789   1.298  -3.526  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.371   0.237  -6.027  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.363  -0.993  -5.272  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.048  -0.801  -4.764  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.653   1.481  -4.708  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.904  -0.111  -4.695  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.743  -0.080  -2.582  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.704   1.659  -2.430  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.557   2.252  -1.038  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.525   2.824  -2.327  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.149   2.602  -0.748  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.661  -1.062  -1.005  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3   33    4    2   37                                             
CONECT    4    5    3   38                                                  
CONECT    5    6   17    4                                                  
CONECT    6    5   39   13    7                                             
CONECT    7    8    6   40   41                                             
CONECT    8   11    7    9   10                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   45   46   47                                             
CONECT   11   12    8   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   15   14    6   12                                             
CONECT   14   13   52   53   54                                             
CONECT   15   16   13   55   56                                             
CONECT   16   17   15   57   58                                             
CONECT   17   16    5   19   18                                             
CONECT   18   17   59   60   61                                             
CONECT   19   33   17   21   20                                             
CONECT   20   19   62   63   64                                             
CONECT   21   22   19   65   66                                             
CONECT   22   23   21   67   68                                             
CONECT   23   24   31   22   69                                             
CONECT   24   27   23   25   26                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   73   74   75                                             
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   30   27   76   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   23   33   32                                             
CONECT   32   31   80   81   82                                             
CONECT   33   19    3   83   31                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    3.1858    1.6783    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5301   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    0.4170    0.4539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -0.4042    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -1.4844    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.1746    3.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0628   -3.2873    3.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -4.0624    4.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2794   -3.1696    5.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -5.2552    4.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -4.5996    5.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3053   -4.0781    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -2.9219   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.0843    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    0.5748    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953    1.1681    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -2.2517   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.6510   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.8340   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    0.5248   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.9424   -3.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    2.5678   -3.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0777    2.2896   -4.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    1.2984   -3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    0.2369   -6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6610   -1.0616   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 17 16  1  0
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M  END

View in JSmol

Synonyms

Value	Source
11a-Methoxyoleana-12-ene-3-one	Generator
11Α-methoxyoleana-12-ene-3-one	Generator

Chemical Formula

C₃₁H₅₀O₂

Average Mass

454.7390 Da

Monoisotopic Mass

454.38108 Da

IUPAC Name

(4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one

Traditional Name

(4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]1([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-23,25H,10-17,19H2,1-9H3/t21-,22+,23-,25+,28+,29-,30+,31+/m0/s1

InChI Key

DDFYILPCWYVCJM-PWKLFZQFSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monteverdia spinosa	JEOL database	Almeida, M. T. R., et al, Phytochem. 71, 1741 (2010)
Neolitsea hiiranensis	LOTUS Database	35616633
Tricerma vitis-idaeum	JEOL database	Almeida, M. T. R., et al, Phytochem. 71, 1741 (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
Cyclic ketone
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.62	ALOGPS
logP	7.46	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.27 m³·mol⁻¹	ChemAxon
Polarizability	55.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49783089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Almeida, M. T. R., et al. (2010). Almeida, M. T. R., et al, Phytochem. 71, 1741 (2010). Phytochem..

Showing NP-Card for 3-oxo-11alpha-methoxyolean-12-ene (NP0039633)

MOL for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

3D MOL for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

3D SDF for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

3D-SDF for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

PDB for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

3D PDB for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

SMILES for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

INCHI for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

Structure for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)

3D Structure for NP0039633 (3-oxo-11alpha-methoxyolean-12-ene)