NP-MRD: Showing NP-Card for 5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0292456)

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Record Information

Version

2.0

Created at

2022-09-09 23:59:49 UTC

Updated at

2022-09-09 23:59:49 UTC

NP-MRD ID

NP0292456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid

Description

5-(3-{[14,15-Dihydroxy-8,8,12-trimethyl-16-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]Heptadeca-1(13),14,16-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid is found in Cryptomeria japonica. 5-(3-{[14,15-Dihydroxy-8,8,12-trimethyl-16-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]Heptadeca-1(13),14,16-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514372D          

 46 51  0  0  0  0            999 V2000
    0.5230    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    8.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    8.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    8.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    8.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    9.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 24 46  1  0  0  0  0
 38 46  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    3.5569    2.5755    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918    1.6875   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    2.1268   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    1.6361   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    0.1498   -0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4033   -0.4694    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1862   -1.8863   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.6076    1.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662   -1.3779    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970   -0.6183    1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   -0.2925   -0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8642    0.8969   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   -1.3533   -0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -1.7465   -1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684   -1.9113   -0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.2332    0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2090   -0.3053   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566    0.3999   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.0145   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6338   -1.4765   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    0.8054   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    0.6134   -0.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4340    1.2731   -0.7829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    0.8906    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4784    1.1657    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294    2.5130    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    2.9017    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5259    4.3469    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766    5.1959    1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685    4.7992   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202    1.9305    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4396    2.3888    0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746    0.6069    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904   -0.3278    0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    0.2103    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -1.1904    0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3282   -1.4775   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738   -2.0753    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313   -3.2891    1.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624   -3.9142    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -2.9223    0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -3.2198    1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -3.1677   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -1.5326    0.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6476   -0.5183    0.6118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6901   -0.6960   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    3.6695    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    2.4304    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    3.2062   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    1.5589   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161    2.1511    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.9383   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.2275   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255   -2.3039    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291   -2.5633   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -1.9067   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    0.3819    2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -1.1782    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9336   -2.4423    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.3502    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2720    0.3031    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -1.2595    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8319    0.5402    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0762    1.0365   -1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5860    1.7795    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7298   -2.6757    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359    0.1086    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.3885   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.0035   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.4871   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    0.3617    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697    0.2433   -2.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -1.7879   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.9797   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7172    0.8978    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6163    4.9142    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8954   -4.2670   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9837   -0.5623    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 13 15  1  0
 13 14  2  0
 19 21  1  0
 21 22  1  0
 22 46  1  0
 46 45  1  0
 45 24  1  0
 24 23  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
  6 16  1  0
 23 22  1  0
 35 25  1  0
 44 36  1  0
 11  5  1  0
 44 45  1  0
 20 73  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  6
 18 70  1  0
 18 71  1  0
 17 68  1  0
 17 69  1  0
 16 67  1  1
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  7 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 12 63  1  0
 12 64  1  0
 12 65  1  0
 15 66  1  0
 21 76  1  0
 21 77  1  0
 22 78  1  1
 45106  1  1
 24 79  1  1
 26 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 34 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  0
 40 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 44105  1  1
M  END


  Mrv1533004251514372D          

 46 51  0  0  0  0            999 V2000
    0.5230    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    8.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    6.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    8.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932    8.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    8.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    9.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 24 46  1  0  0  0  0
 38 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)CC1OC2C(O1)C1=CC(C(C)C)=C(O)C(O)=C1C1(C)CCCC(C)(C)C21

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)

> <INCHI_KEY>
XWJQKJGYCVQLON-UHFFFAOYSA-N

> <FORMULA>
C40H60O6

> <MOLECULAR_WEIGHT>
636.914

> <EXACT_MASS>
636.438989652

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.98714204843978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-{[10,11-dihydroxy-13,17,17-trimethyl-9-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-7,9,11-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
7.03

> <JCHEM_LOGP>
10.053337345333336

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.850977799931282

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8927429466672745

> <JCHEM_PKA_STRONGEST_BASIC>
-4.074282905467825

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
181.68370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-({10,11-dihydroxy-9-isopropyl-13,17,17-trimethyl-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-7,9,11-trien-4-yl}methyl)butyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.976   7.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   8.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   9.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  10.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976  11.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  12.737   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.644  11.967   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  14.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976  15.047   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.357  14.277   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.357  12.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.357  11.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.691  11.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.025  12.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025  14.277   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.691  15.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.414  16.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.968  16.407   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.571  16.461   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.784  17.713   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.644   7.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644   5.807   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.398   4.902   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.890   4.902   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   46                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   27   38                                                  
CONECT   38   37   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   24   38                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
5-(3-{[14,15-dihydroxy-8,8,12-trimethyl-16-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0,.0,]heptadeca-1(13),14,16-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator
5-(3-{[14,15-dihydroxy-8,8,12-trimethyl-16-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-1(13),14,16-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₄₀H₆₀O₆

Average Mass

636.9140 Da

Monoisotopic Mass

636.43899 Da

IUPAC Name

5-(3-{[10,11-dihydroxy-13,17,17-trimethyl-9-(propan-2-yl)-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-7,9,11-trien-4-yl]methyl}butyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

5-[3-({10,11-dihydroxy-9-isopropyl-13,17,17-trimethyl-3,5-dioxatetracyclo[11.4.0.0²,⁶.0⁷,¹²]heptadeca-7,9,11-trien-4-yl}methyl)butyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)CC1OC2C(O1)C1=CC(C(C)C)=C(O)C(O)=C1C1(C)CCCC(C)(C)C21

InChI Identifier

InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)

InChI Key

XWJQKJGYCVQLON-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cryptomeria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Phenanthrene
Tetralin
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Meta-dioxolane
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	7.03	ALOGPS
logP	10.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	181.68 m³·mol⁻¹	ChemAxon
Polarizability	74.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0292456)

MOL for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D MOL for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D SDF for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D-SDF for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

PDB for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D PDB for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

SMILES for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

INCHI for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

Structure for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D Structure for NP0292456 (5-(4-{8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2h,3ah,3bh,5h,6h,7h,11bh-phenanthro[9,10-d][1,3]dioxol-2-yl}-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)