NP-MRD: Showing NP-Card for 3alpha,11alpha,21beta-trihydroxy-olean-12-ene (NP0025322)

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Record Information

Version

2.0

Created at

2021-06-19 17:28:29 UTC

Updated at

2021-06-29 23:50:12 UTC

NP-MRD ID

NP0025322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,11alpha,21beta-trihydroxy-olean-12-ene

Provided By

JEOL Database JEOL Logo

Description

3alpha,11alpha,21beta-trihydroxy-olean-12-ene is found in Hippocratea excelsa and Salvia kronenburgii. 3alpha,11alpha,21beta-trihydroxy-olean-12-ene was first documented in 2008 (Caceres-Castillo, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119283D          

 83 87  0  0  0  0            999 V2000
   -3.1778    1.3153    6.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.3407    5.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9893   -1.0773    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.7387    4.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2203   -0.0689    3.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750    0.1695    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.0167    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2143    1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2818    1.1152    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.1887    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5638    0.4419   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    1.8582   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.3254    0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1619    0.2241   -0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -0.9129   -1.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1051   -2.1531   -1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -0.8486   -2.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0589   -1.0579   -1.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1031   -0.6830    0.7420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6992   -2.1296    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.7686    0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6613   -0.9863    1.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6142    0.0388    2.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8827    1.4589    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.3501    3.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6670    0.3821    4.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1123    1.7219    4.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2433    1.8112    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0718    1.6213    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1814    1.8040    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5460   -1.6451   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1936   -1.5152   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -2.0729   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.1116   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9415   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.8000   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0706   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.5244    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -2.1887    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -2.8430    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.1366   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.5779   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.9335    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.0075    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4004   -0.0853    5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    2.0847    5.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 29  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.1778    1.3153    6.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.3407    5.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9893   -1.0773    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.7387    4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.0689    3.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750    0.1695    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.0167    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2143    1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2818    1.1152    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.1887    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5638    0.4419   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    1.8582   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.3254    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0382    1.8000   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0706   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.5244    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -2.1887    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -2.8430    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.1366   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.5779   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.9335    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.0075    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.2309    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.7549    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.5147    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.1743    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -1.4288    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -0.0853    5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    2.0847    5.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 29  1  0
 11 10  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 15  1  0
 14 13  1  0
 15 17  1  0
 17 20  1  0
 11 13  1  0
  5  4  1  0
 29 30  1  6
 29 31  1  0
 23 24  1  6
 31 32  1  0
 11 12  1  6
 32  2  1  0
  2  4  1  0
 25 26  1  1
  6 25  1  0
  2  1  1  1
  6  5  1  0
 15 16  1  0
 25 27  1  0
 27 28  1  0
  7  8  1  0
 28 29  1  0
 10 23  1  0
 17 18  1  6
 10  8  1  0
  2  3  1  0
 23 25  1  0
 17 19  1  0
  6  7  2  0
 32 33  1  0
 11 20  1  0
  8  9  1  0
 16 55  1  0
  5 42  1  1
 31 80  1  0
 31 81  1  0
 32 82  1  1
  4 40  1  0
  4 41  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 10 46  1  1
 20 62  1  1
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  6
 13 50  1  0
 13 51  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 44  1  6
  7 43  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 33 83  1  0
  9 45  1  0
M  END


  Mrv1652306192119283D          

 83 87  0  0  0  0            999 V2000
   -3.1778    1.3153    6.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.3407    5.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9893   -1.0773    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.7387    4.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2203   -0.0689    3.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750    0.1695    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.0167    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2143    1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2818    1.1152    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.1887    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5638    0.4419   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    1.8582   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.3254    0.0716 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1619    0.2241   -0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0811   -0.9129   -1.8174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1051   -2.1531   -1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -0.8486   -2.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9484    0.2803   -3.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.1720   -3.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.7138   -1.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1976   -0.7338   -2.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0589   -1.0579   -1.5800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855   -0.0739   -0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6697    1.2544   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.6830    0.7420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6992   -2.1296    1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -0.7686    0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6613   -0.9863    1.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6142    0.0388    2.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8827    1.4589    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261   -0.3501    3.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6670    0.3821    4.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1123    1.7219    4.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    2.3590    6.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.2234    7.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687    1.1113    7.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -1.1437    6.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -1.8527    5.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -1.3331    6.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433    1.8112    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    0.5929    4.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931   -1.1129    3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.6213    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394    2.2393    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814    1.8040    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   -0.7557    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    2.2394   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.9014   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.6070   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415    1.1966    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -0.5551    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    1.1719   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0605   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794   -0.8989   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.1542   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.4007   -4.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.2457   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.0550   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.3990   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -2.1128   -4.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.0245   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.6451   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.2025   -3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -1.5152   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -2.0729   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780   -1.1116   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9415   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.8000   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0706   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.5244    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -2.1887    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -2.8430    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.1366   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.5779   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.9335    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.0075    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.2309    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.7549    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.5147    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.1743    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -1.4288    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -0.0853    5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    2.0847    5.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 29  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 13  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 11 13  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 23 24  1  6  0  0  0
 31 32  1  0  0  0  0
 11 12  1  6  0  0  0
 32  2  1  0  0  0  0
  2  4  1  0  0  0  0
 25 26  1  1  0  0  0
  6 25  1  0  0  0  0
  2  1  1  1  0  0  0
  6  5  1  0  0  0  0
 15 16  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 28 29  1  0  0  0  0
 10 23  1  0  0  0  0
 17 18  1  6  0  0  0
 10  8  1  0  0  0  0
  2  3  1  0  0  0  0
 23 25  1  0  0  0  0
 17 19  1  0  0  0  0
  6  7  2  0  0  0  0
 32 33  1  0  0  0  0
 11 20  1  0  0  0  0
  8  9  1  0  0  0  0
 16 55  1  0  0  0  0
  5 42  1  1  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 10 46  1  1  0  0  0
 20 62  1  1  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  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
  8 44  1  6  0  0  0
  7 43  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 33 83  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[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([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-24,31-33H,9-14,16-17H2,1-8H3/t19-,20-,21+,22-,23+,24-,27+,28+,29-,30-/m1/s1

> <INCHI_KEY>
BSJXGLKBHBMAEV-RAVPTTSMSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53238474385711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,10,13-triol

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.019472430333332

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.87658659476163

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489432412151764

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22899672944766702

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.86130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,10,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -3.1778    1.3153    6.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.3407    5.3858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9893   -1.0773    5.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.7387    4.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.0689    3.0400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0750    0.1695    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.0167    2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    1.2143    1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2818    1.1152    2.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    0.1887    0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5638    0.4419   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5320    1.8582   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    0.3254    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.2241   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0718    1.6213    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5295    2.2394   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.9014   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.6070   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3549    1.1719   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0605   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794   -0.8989   -2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -2.1542   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.4007   -4.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.2457   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    0.0550   -4.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.3990   -3.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -2.1128   -4.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.0245   -2.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -1.6451   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031    0.2025   -3.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -1.5152   -3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8780   -1.1116   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9415   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.8000   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    1.0706   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -2.5244    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -2.1887    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -2.8430    0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261    0.1366   -0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -1.5779   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348   -0.9335    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -2.0075    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289    2.2309    2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    1.7549    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.5147    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -0.1743    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -1.4288    3.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004   -0.0853    5.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    2.0847    5.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 29  1  0
 11 10  1  0
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  9 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.178   1.315   6.581  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.262   0.341   5.386  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.989  -1.077   5.938  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.166   0.739   4.361  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.220  -0.069   3.040  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.075   0.170   2.035  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.057   1.017   2.286  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.168   1.214   1.441  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.282   1.115   2.324  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.324   0.189   0.284  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.564   0.442  -0.716  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.532   1.858  -1.345  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.907   0.325   0.072  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.162   0.224  -0.804  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.081  -0.913  -1.817  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.105  -2.153  -1.102  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.809  -0.849  -2.712  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.948   0.280  -3.751  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.731  -2.172  -3.524  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.540  -0.714  -1.790  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.198  -0.734  -2.545  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.059  -1.058  -1.580  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.086  -0.074  -0.388  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.670   1.254  -0.961  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.103  -0.683   0.742  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.699  -2.130   1.165  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.557  -0.769   0.168  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.661  -0.986   1.205  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.614   0.039   2.367  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.883   1.459   1.812  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.726  -0.350   3.385  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.667   0.382   4.734  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.112   1.722   4.535  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.274   2.359   6.263  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.215   1.223   7.097  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.969   1.111   7.311  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.986  -1.144   6.375  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.064  -1.853   5.171  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.708  -1.333   6.725  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.243   1.811   4.142  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.187   0.593   4.836  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.093  -1.113   3.352  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.072   1.621   3.188  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.139   2.239   1.064  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.181   1.804   3.001  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.606  -0.756   0.769  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.530   2.239  -1.575  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.974   1.901  -2.281  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.107   2.607  -0.675  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.042   1.197   0.723  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.874  -0.555   0.726  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.355   1.172  -1.315  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.020   0.061  -0.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.979  -0.899  -2.447  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.896  -2.154  -0.537  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.034   0.401  -4.340  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.196   1.246  -3.312  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.757   0.055  -4.458  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.696  -2.399  -3.995  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.994  -2.113  -4.332  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.463  -3.025  -2.891  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.546  -1.645  -1.199  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.003   0.203  -3.073  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.194  -1.515  -3.311  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.250  -2.073  -1.221  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.878  -1.112  -2.148  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.003   1.942  -0.179  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.038   1.800  -1.579  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.523   1.071  -1.622  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.335  -2.524   1.963  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.327  -2.189   1.537  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.805  -2.843   0.342  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.826   0.137  -0.379  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.616  -1.578  -0.571  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.635  -0.934   0.700  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.584  -2.007   1.599  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.829   2.231   2.582  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.161   1.755   1.046  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.878   1.515   1.357  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.707  -0.174   2.924  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.670  -1.429   3.580  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.400  -0.085   5.403  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.361   2.085   5.402  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   32    4    1    3                                             
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40   41                                             
CONECT    5   29    4    6   42                                             
CONECT    6   25    5    7                                                  
CONECT    7    8    6   43                                                  
CONECT    8    7   10    9   44                                             
CONECT    9    8   45                                                       
CONECT   10   11   23    8   46                                             
CONECT   11   10   13   12   20                                             
CONECT   12   11   47   48   49                                             
CONECT   13   14   11   50   51                                             
CONECT   14   15   13   52   53                                             
CONECT   15   14   17   16   54                                             
CONECT   16   15   55                                                       
CONECT   17   15   20   18   19                                             
CONECT   18   17   56   57   58                                             
CONECT   19   17   59   60   61                                             
CONECT   20   21   17   11   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   10   25                                             
CONECT   24   23   67   68   69                                             
CONECT   25   26    6   27   23                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   28   73   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29    5   30   31   28                                             
CONECT   30   29   77   78   79                                             
CONECT   31   29   32   80   81                                             
CONECT   32   31    2   33   82                                             
CONECT   33   32   83                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
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
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

(3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,10,13-triol

Traditional Name

(3S,4aS,6aS,6bR,8aR,10R,12aS,12bR,13R,14bS)-2,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,10,13-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[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([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C30H50O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-24,31-33H,9-14,16-17H2,1-8H3/t19-,20-,21+,22-,23+,24-,27+,28+,29-,30-/m1/s1

InChI Key

BSJXGLKBHBMAEV-RAVPTTSMSA-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
Hippocratea excelsa	JEOL database	Caceres-Castillo, D., et al, Phytochem. 69, 1057 (2008)
Salvia kronenburgii	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.28	ALOGPS
logP	5.02	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	55.53 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

Not Available

References

General References

Caceres-Castillo, D., et al. (2008). Caceres-Castillo, D., et al, Phytochem. 69, 1057 (2008). Phytochem..

Showing NP-Card for 3alpha,11alpha,21beta-trihydroxy-olean-12-ene (NP0025322)

MOL for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

3D MOL for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

3D SDF for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

3D-SDF for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

PDB for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

3D PDB for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

SMILES for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

INCHI for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

Structure for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)

3D Structure for NP0025322 (3alpha,11alpha,21beta-trihydroxy-olean-12-ene)