NP-MRD: Showing NP-Card for (4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid (NP0230018)

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Record Information

Version

2.0

Created at

2022-09-06 10:19:56 UTC

Updated at

2022-09-06 10:19:56 UTC

NP-MRD ID

NP0230018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid

Description

(4BS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(propan-2-yl)-4bH,4'bH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid is found in Afrocarpus falcatus and Podocarpus macrophyllus. Based on a literature review very few articles have been published on (4bS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(propan-2-yl)-4bH,4'bH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212192D          

 46 51  0  0  1  0            999 V2000
   10.0322   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7447    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6014    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6632    3.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7322   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8755   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
  7 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -2.5354    4.6692   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    3.7207   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    4.0353    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130    2.2709   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364    1.4911   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.1733   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.1178   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.5999   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -0.0312   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -0.6213   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -1.8202    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -2.4178    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -3.5629    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -4.6435    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285   -4.1019    2.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.7753    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -2.2442    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -2.4212    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.4113    0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -0.0161    0.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9404    1.1081    1.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0806    2.2436    1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118    0.8784    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    0.0628    2.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    1.5604    1.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    1.7870   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.0994   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818    1.4638   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    0.0240   -0.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0521   -0.7277   -1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -0.5134   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    0.2525   -1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060    1.6187   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    2.3373   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3743    1.5075   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.0853   -0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1399   -0.7663    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7874   -1.5459    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3963   -0.0367    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8507    0.0116    1.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1733    0.6347   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5125   -1.8419   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -2.6158   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -1.9358   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444   -0.4597   -1.3005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6154   -0.0530   -2.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    5.1606   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    4.3381   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9688    5.6243   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    3.9694   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    4.7472    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    3.0874    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    4.5105    1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    3.0919   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    0.8970   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -3.1109    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302   -4.4220   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -5.6225    1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.8825    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -4.8636    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -3.3479    3.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -4.7653    3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8479   -2.9680    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -3.0527    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -3.0684   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043   -1.5457    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034   -1.7012    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1897    0.0694    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    1.8477    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    3.1100    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    2.5455    2.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9327    1.6838   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833    3.1911   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    1.4909   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    1.9991   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0975   -0.9953   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1175    3.1431   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5759   -2.1513   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808   -2.3003   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5224    0.5765   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708    0.5763   -3.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -0.9296   -3.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 37 39  1  1
 39 41  1  0
 39 40  2  0
  7  8  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  6
 21 23  1  1
 23 25  1  0
 23 24  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 33  4  1  0
 45 36  1  0
 16  8  1  0
 45 32  1  0
 29 10  1  0
 29 20  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  6 54  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  1
 38 88  1  0
 38 89  1  0
 38 90  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 41 91  1  0
  9 55  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  1
 22 69  1  0
 22 70  1  0
 22 71  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 25 72  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
M  END


  Mrv1652309062212192D          

 46 51  0  0  1  0            999 V2000
   10.0322   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0322    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7447    2.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6014    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6632    3.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519    1.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0947    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7322   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8755   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250   -1.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3822   -0.1105    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
  7 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  1  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0230018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C(=CC2=C1CC[C@H]1[C@](C)(CCC[C@]21C)C(O)=O)C1=CC2=C(CC[C@H]3[C@](C)(CCC[C@]23C)C(O)=O)C(C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46)/t29-,30-,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
ITNCNPITYLLMNG-ZFABRUEWSA-N

> <FORMULA>
C40H54O6

> <MOLECULAR_WEIGHT>
630.866

> <EXACT_MASS>
630.392039459

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76566972908212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4bS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(propan-2-yl)-4bH,4'bH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid

> <JCHEM_LOGP>
10.564378358666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.723903020298268

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.121823486810223

> <JCHEM_PKA_STRONGEST_BASIC>
-5.836461178317006

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
181.928

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5H,5'H,6H,6'H,7H,7'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      18.727  -5.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.497  -4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.037  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.727  -2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.497  -1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.037  -1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.727  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.497   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.037   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.807   2.461   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.037   3.795   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.497   3.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.727   5.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.187   5.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.497   6.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.727   2.461   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.187   2.461   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.807   5.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.347   5.128   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.117   3.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.657   3.795   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.389   5.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.104   4.321   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      27.371   5.838   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.284   3.332   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      26.427   2.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.657   1.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.117   1.127   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.347   2.461   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.577   1.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.187  -0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.417  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.187  -2.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.417  -4.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.877  -4.207   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.107  -2.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.567  -2.874   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.834  -4.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.120  -3.400   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.852  -4.917   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.940  -2.410   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.797  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.567  -0.206   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.107  -0.206   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.877  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.647  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12    8   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   10   20   30                                             
CONECT   30   29                                                            
CONECT   31    7   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   32   36   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
(4BS,4'BS,8S,8's,8AR,8'ar)-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(propan-2-yl)-4BH,4'BH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8ah,8'ah,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylate	Generator

Chemical Formula

C₄₀H₅₄O₆

Average Mass

630.8660 Da

Monoisotopic Mass

630.39204 Da

IUPAC Name

(4bS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-4b,4'b,8,8'-tetramethyl-1,1'-bis(propan-2-yl)-4bH,4'bH,5H,5'H,6H,6'H,7H,7'H,8H,8'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid

Traditional Name

(4bS,4'bS,8S,8'S,8aR,8'aR)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5H,5'H,6H,6'H,7H,7'H,8aH,8'aH,9H,9'H,10H,10'H-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(=CC2=C1CC[C@H]1[C@](C)(CCC[C@]21C)C(O)=O)C1=CC2=C(CC[C@H]3[C@](C)(CCC[C@]23C)C(O)=O)C(C(C)C)=C1O

InChI Identifier

InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46)/t29-,30-,37-,38-,39+,40+/m1/s1

InChI Key

ITNCNPITYLLMNG-ZFABRUEWSA-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
Afrocarpus falcatus	LOTUS Database	35616633
Podocarpus macrophyllus	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

Totarane-skeleton
Diterpenoid
Neolignan skeleton
Hydrophenanthrene
Phenanthrene
Tetralin
Cumene
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	10.56	ChemAxon
pKa (Strongest Acidic)	4.12	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.93 m³·mol⁻¹	ChemAxon
Polarizability	73.77 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12312652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid (NP0230018)

MOL for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

3D MOL for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

3D SDF for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

3D-SDF for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

PDB for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

3D PDB for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

SMILES for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

INCHI for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

Structure for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)

3D Structure for NP0230018 ((4bs,4'bs,8s,8's,8ar,8'ar)-2,2'-dihydroxy-1,1'-diisopropyl-4b,4'b,8,8'-tetramethyl-5h,5'h,6h,6'h,7h,7'h,8ah,8'ah,9h,9'h,10h,10'h-[3,3'-biphenanthrene]-8,8'-dicarboxylic acid)