NP-MRD: Showing NP-Card for (2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0245212)

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Record Information

Version

1.0

Created at

2022-09-07 06:12:23 UTC

Updated at

2022-09-07 06:12:23 UTC

NP-MRD ID

NP0245212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate

Description

Neoorthosiphol B belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. It was first documented in 2004 (PMID: 15104497). Based on a literature review very few articles have been published on Neoorthosiphol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208122D          

 50 54  0  0  1  0            999 V2000
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8390   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3556   -3.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -5.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 14  4  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    1.3667    4.5796    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    3.4080    1.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    2.1769    1.6287 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7071    1.2837    0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6861    1.2072   -0.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758    1.7179   -1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8911    0.8392   -2.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817    0.0194    1.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2331   -0.3594    0.9133 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2189   -1.8821    1.1170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9501   -2.2727    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -1.6733    2.9008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3991   -2.5010    2.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -3.2765    3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -4.1584    2.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -3.2781    4.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -0.2721    2.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0851    0.5408    3.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.0732    2.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -0.6584    3.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    1.4951    2.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7661    1.5026    1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    2.1184    3.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -2.6715    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0416   -5.2174   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9173    3.5475   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6241    4.0223   -1.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 54  1  1
  2 53  1  0
  1 51  1  0
  1 52  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 25 72  1  0
M  END


  Mrv1652309072208122D          

 50 54  0  0  1  0            999 V2000
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8390   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -3.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3556   -3.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -5.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 14  4  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C3=CC=CC=C3)[C@]2(C)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)C(C=C)[C@@](C)(O)C(=O)[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24?,25-,26+,27-,28+,29+,30+,31-,36-,37+,38-/m0/s1

> <INCHI_KEY>
HTQXQVMIWWLNLG-ZTIVOSPZSA-N

> <FORMULA>
C38H44O12

> <MOLECULAR_WEIGHT>
692.758

> <EXACT_MASS>
692.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.559531757415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

> <JCHEM_LOGP>
4.141679657333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.747380880791386

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.702334669644609

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6143376740279356

> <JCHEM_POLAR_SURFACE_AREA>
182.95999999999998

> <JCHEM_REFRACTIVITY>
176.43019999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.746  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.874  -6.517   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.104  -7.851   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.564  -7.851   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.874  -9.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -9.185   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184 -10.518   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414 -11.852   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874 -11.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104 -10.518   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.104   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.874   1.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.414   1.485   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -1.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -1.183   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.566  -3.127   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.566  -4.573   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.171  -1.990   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.456  -1.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.034  -3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.804  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.965  -6.715   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.344  -5.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.131  -5.810   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.414  -6.517   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.184  -7.851   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.345  -9.383   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.724  -7.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.494  -6.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.034  -6.517   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.804  -7.851   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.034  -9.185   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.494  -9.185   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    4   15   24                                                  
CONECT   15   14   16   17   41                                             
CONECT   16   15                                                            
CONECT   17   15   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   14   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   17   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   15   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
Neoorthosiphol-b	MeSH

Chemical Formula

C₃₈H₄₄O₁₂

Average Mass

692.7580 Da

Monoisotopic Mass

692.28328 Da

IUPAC Name

(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-tetradecahydrophenanthren-4-yl benzoate

Traditional Name

(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3H-phenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](OC(C)=O)[C@H](O)[C@H](OC(=O)C3=CC=CC=C3)[C@]2(C)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)C(C=C)[C@@](C)(O)C(=O)[C@]12O

InChI Identifier

InChI=1S/C38H44O12/c1-8-24-28(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(48-21(3)40)27(41)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3/t24?,25-,26+,27-,28+,29+,30+,31-,36-,37+,38-/m0/s1

InChI Key

HTQXQVMIWWLNLG-ZTIVOSPZSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Cyclitol or derivatives
Acyloin
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	4.14	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	182.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.43 m³·mol⁻¹	ChemAxon
Polarizability	70.56 Å³	ChemAxon
Number of Rings	5	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

C00032067

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

100974770

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen MT, Awale S, Tezuka Y, Chien-Hsiung C, Kadota S: Staminane- and isopimarane-type diterpenes from Orthosiphon stamineus of Taiwan and their nitric oxide inhibitory activity. J Nat Prod. 2004 Apr;67(4):654-8. doi: 10.1021/np030471+. [PubMed:15104497 ]
LOTUS database [Link]

Showing NP-Card for (2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate (NP0245212)

MOL for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D MOL for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D SDF for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D-SDF for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

PDB for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D PDB for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

SMILES for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

INCHI for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

Structure for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)

3D Structure for NP0245212 ((2r,4r,4as,4bs,5r,6s,7s,8as,10r,10ar)-7,10-bis(acetyloxy)-5-(benzoyloxy)-3-ethenyl-2,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-octahydro-3h-phenanthren-4-yl benzoate)