NP-MRD: Showing NP-Card for 2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid (NP0025304)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:43 UTC

Updated at

2021-06-29 23:50:10 UTC

NP-MRD ID

NP0025304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid is found in Salvia palaestina. 2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid was first documented in 2008 (Cioffi, G., et al.). Based on a literature review very few articles have been published on (4aR,5R,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-5,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 78 82  0  0  0  0            999 V2000
    4.2432    1.3422   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.9951   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.3360   -1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555   -0.1747   -1.5836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3368   -0.6348   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8107   -0.3687   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.3960   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.1143   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3531   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7447    0.7130    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1469    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.7195    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1574    3.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3400    4.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7977    0.5137    6.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.1835    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8083    5.2971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7096   -2.7226    4.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844   -2.2304    2.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.0718    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.0737    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.6769    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5452    3.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455   -2.0245    4.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.0576    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2755   -0.5741    1.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0697    0.3216    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.6987   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6143    1.2279   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    3.2643   -1.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9733    3.9856   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9601    5.3949   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    3.5039   -2.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0939    3.9871   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    1.8803   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.2606   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.7923   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.7525   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3955   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.7013   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1153    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.1572   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -1.4781   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.4009   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7410    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.4289   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.9696   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.9825    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.6170    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2168    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1888    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4450    6.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.5706    6.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.1843    7.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.4890    5.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.8605    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.7869    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.1977    6.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8717    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -3.7192    4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.8726    3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -3.3249    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.6327    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.3214    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7366    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.2141    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.1544    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.1174    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.3909    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.7422   -4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    0.1710   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.4284   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    3.5789   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    3.6379   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    3.8537   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    5.6809   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.9524   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    4.9033   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  8  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
 31 33  1  0  0  0  0
 31 30  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  6  0  0  0
 19 18  1  0  0  0  0
  6  7  1  6  0  0  0
 18 17  1  0  0  0  0
 28 29  1  6  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
 26 27  1  1  0  0  0
 11 26  1  0  0  0  0
 14 15  1  1  0  0  0
 11 12  1  0  0  0  0
 33 34  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 19  1  0  0  0  0
  8  6  1  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  6 26  1  0  0  0  0
 31 32  1  0  0  0  0
 11 10  2  0  0  0  0
 14 16  1  0  0  0  0
 28  3  1  0  0  0  0
 20 22  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  2  0  0  0  0
 34 78  1  0  0  0  0
 12 49  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 23 63  1  1  0  0  0
  8 45  1  1  0  0  0
  3 37  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 31 75  1  6  0  0  0
 33 77  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 24 64  1  0  0  0  0
 32 76  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 22 62  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.2432    1.3422   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.9951   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.3360   -1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555   -0.1747   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.6348   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.3687   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.3960   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.1143   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3531   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.7130    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1469    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.7195    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1574    3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3400    4.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7977    0.5137    6.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.1835    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8083    5.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -2.7226    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -2.2304    2.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.0718    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.0737    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.6769    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5452    3.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455   -2.0245    4.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.0576    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -0.5741    1.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0697    0.3216    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.6987   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6143    1.2279   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    3.2643   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    3.9856   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9601    5.3949   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    3.5039   -2.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0939    3.9871   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    1.8803   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.2606   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.7923   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.7525   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3955   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.7013   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1153    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.1572   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -1.4781   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.4009   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7410    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.4289   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.9696   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.9825    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.6170    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2168    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1888    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4450    6.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.5706    6.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.1843    7.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.4890    5.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.8605    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.7869    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.1977    6.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8717    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -3.7192    4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.8726    3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -3.3249    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.6327    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.3214    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7366    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.2141    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.1544    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.1174    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.3909    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.7422   -4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    0.1710   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.4284   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    3.5789   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    3.6379   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    3.8537   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    5.6809   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.9524   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    4.9033   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 31 33  1  0
 31 30  1  0
 33  2  1  0
  2  3  1  0
 28 30  1  0
 12 13  1  0
 19 20  1  6
 19 18  1  0
  6  7  1  6
 18 17  1  0
 28 29  1  6
 17 14  1  0
 14 13  1  0
 26 27  1  1
 11 26  1  0
 14 15  1  1
 11 12  1  0
 33 34  1  0
 26 25  1  0
 25 23  1  0
 10  9  1  0
 23 19  1  0
  8  6  1  0
  2  1  2  3
  8  9  1  0
 23 24  1  0
  6 26  1  0
 31 32  1  0
 11 10  2  0
 14 16  1  0
 28  3  1  0
 20 22  1  0
 12 19  1  0
 20 21  2  0
 34 78  1  0
 12 49  1  6
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 13 50  1  0
 13 51  1  0
 25 65  1  0
 25 66  1  0
 23 63  1  1
  8 45  1  1
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
 31 75  1  6
 33 77  1  6
 30 73  1  0
 30 74  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
  1 35  1  0
  1 36  1  0
 24 64  1  0
 32 76  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 22 62  1  0
M  END


  Mrv1652306192119273D          

 78 82  0  0  0  0            999 V2000
    4.2432    1.3422   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.9951   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.3360   -1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555   -0.1747   -1.5836 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3368   -0.6348   -0.2626 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8107   -0.3687   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.3960   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.1143   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3531   -0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7447    0.7130    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1469    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.7195    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1574    3.8537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3400    4.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7977    0.5137    6.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.1835    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8083    5.2971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7096   -2.7226    4.0725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844   -2.2304    2.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.0718    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.0737    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.6769    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5452    3.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455   -2.0245    4.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.0576    1.8373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2755   -0.5741    1.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0697    0.3216    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.6987   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6143    1.2279   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    3.2643   -1.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9733    3.9856   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9601    5.3949   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    3.5039   -2.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0939    3.9871   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    1.8803   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.2606   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.7923   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.7525   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3955   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.7013   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1153    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.1572   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -1.4781   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.4009   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7410    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.4289   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.9696   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.9825    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.6170    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2168    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1888    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4450    6.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.5706    6.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.1843    7.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.4890    5.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.8605    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.7869    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.1977    6.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8717    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -3.7192    4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.8726    3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -3.3249    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.6327    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.3214    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7366    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.2141    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.1544    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.1174    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.3909    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.7422   -4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    0.1710   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.4284   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    3.5789   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    3.6379   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    3.8537   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    5.6809   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.9524   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    4.9033   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  8  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
 31 33  1  0  0  0  0
 31 30  1  0  0  0  0
 33  2  1  0  0  0  0
  2  3  1  0  0  0  0
 28 30  1  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  6  0  0  0
 19 18  1  0  0  0  0
  6  7  1  6  0  0  0
 18 17  1  0  0  0  0
 28 29  1  6  0  0  0
 17 14  1  0  0  0  0
 14 13  1  0  0  0  0
 26 27  1  1  0  0  0
 11 26  1  0  0  0  0
 14 15  1  1  0  0  0
 11 12  1  0  0  0  0
 33 34  1  0  0  0  0
 26 25  1  0  0  0  0
 25 23  1  0  0  0  0
 10  9  1  0  0  0  0
 23 19  1  0  0  0  0
  8  6  1  0  0  0  0
  2  1  2  3  0  0  0
  8  9  1  0  0  0  0
 23 24  1  0  0  0  0
  6 26  1  0  0  0  0
 31 32  1  0  0  0  0
 11 10  2  0  0  0  0
 14 16  1  0  0  0  0
 28  3  1  0  0  0  0
 20 22  1  0  0  0  0
 12 19  1  0  0  0  0
 20 21  2  0  0  0  0
 34 78  1  0  0  0  0
 12 49  1  6  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 23 63  1  1  0  0  0
  8 45  1  1  0  0  0
  3 37  1  1  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 31 75  1  6  0  0  0
 33 77  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 24 64  1  0  0  0  0
 32 76  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 22 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C(=C([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-16-17-9-10-27(5)21(26(17,4)14-20(30)23(16)32)8-7-18-19-13-25(2,3)11-12-29(19,24(33)34)22(31)15-28(18,27)6/h7,17,19-23,30-32H,1,8-15H2,2-6H3,(H,33,34)/t17-,19-,20+,21+,22+,23-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
XOUYZDRPADCJBZ-MRFSFDAKSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.666

> <EXACT_MASS>
472.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.916901129985604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.6414258283333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.481640036648308

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.634759124459787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.057967165257356

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
131.80390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.2432    1.3422   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.9951   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.3360   -1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555   -0.1747   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.6348   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.3687   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.3960   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.1143   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3531   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.7130    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1469    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.7195    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1574    3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3400    4.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7977    0.5137    6.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.1835    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8083    5.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -2.7226    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -2.2304    2.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.0718    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -4.0737    1.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -2.6769    1.1774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5452    3.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1455   -2.0245    4.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -2.0576    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2755   -0.5741    1.3938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0697    0.3216    2.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    1.6987   -1.8649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6143    1.2279   -3.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    3.2643   -1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    3.9856   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9601    5.3949   -2.6038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    3.5039   -2.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0939    3.9871   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    1.8803   -4.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    0.2606   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.7923   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526   -0.7525   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -0.3955   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -1.7013   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -0.1153    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.1572   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -1.4781   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187   -2.4009   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7410    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2401    2.4289   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.9696   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7966    0.9825    0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -0.6170    2.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    0.2168    4.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1888    3.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4450    6.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    1.5706    6.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400    0.1843    7.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727   -0.4890    5.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    0.8605    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740   -0.7869    3.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -2.1977    6.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -1.8717    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -3.7192    4.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.8726    3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752   -3.3249    0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.6327    3.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -2.3214    4.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -2.7366    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -2.2141    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    0.1544    3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.1174    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.3909    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.7422   -4.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776    0.1710   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590    1.4284   -3.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    3.5789   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    3.6379   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    3.8537   -3.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    5.6809   -2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    3.9524   -3.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    4.9033   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  8  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 31 33  1  0
 31 30  1  0
 33  2  1  0
  2  3  1  0
 28 30  1  0
 12 13  1  0
 19 20  1  6
 19 18  1  0
  6  7  1  6
 18 17  1  0
 28 29  1  6
 17 14  1  0
 14 13  1  0
 26 27  1  1
 11 26  1  0
 14 15  1  1
 11 12  1  0
 33 34  1  0
 26 25  1  0
 25 23  1  0
 10  9  1  0
 23 19  1  0
  8  6  1  0
  2  1  2  3
  8  9  1  0
 23 24  1  0
  6 26  1  0
 31 32  1  0
 11 10  2  0
 14 16  1  0
 28  3  1  0
 20 22  1  0
 12 19  1  0
 20 21  2  0
 34 78  1  0
 12 49  1  6
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 13 50  1  0
 13 51  1  0
 25 65  1  0
 25 66  1  0
 23 63  1  1
  8 45  1  1
  3 37  1  1
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
 31 75  1  6
 33 77  1  6
 30 73  1  0
 30 74  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
  1 35  1  0
  1 36  1  0
 24 64  1  0
 32 76  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 22 62  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.243   1.342  -3.833  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.532   1.995  -2.897  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.743   1.336  -1.771  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.955  -0.175  -1.584  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.337  -0.635  -0.263  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.811  -0.369  -0.147  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.095  -1.396  -1.082  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.487   1.114  -0.584  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.036   1.353  -0.563  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.745   0.713   0.595  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.204  -0.147   1.484  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.111  -0.720   2.582  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.090   0.157   3.854  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.031  -0.340   4.972  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.798   0.514   6.235  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.509  -0.184   4.567  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.705  -1.808   5.297  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.710  -2.723   4.072  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.884  -2.230   2.850  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.397  -3.072   1.672  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.871  -4.074   1.210  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.587  -2.677   1.177  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.375  -2.545   3.021  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.146  -2.025   4.241  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.478  -2.058   1.837  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.276  -0.574   1.394  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.070   0.322   2.392  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.224   1.699  -1.865  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.614   1.228  -3.211  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.114   3.264  -1.833  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.973   3.986  -2.888  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.960   5.395  -2.604  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.439   3.504  -2.892  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.094   3.987  -1.715  0.00  0.00           O+0
HETATM   35  H   UNK     0       4.789   1.880  -4.603  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.319   0.261  -3.858  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.130   1.792  -0.846  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.553  -0.753  -2.421  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.030  -0.396  -1.542  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.551  -1.701  -0.124  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.884  -0.115   0.528  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.198  -1.157  -2.135  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.977  -1.478  -0.884  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.519  -2.401  -0.980  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.887   1.741   0.222  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.240   2.429  -0.527  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.507   0.970  -1.474  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.797   0.983   0.683  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.137  -0.617   2.204  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.079   0.217   4.262  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.360   1.189   3.586  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.759   0.445   6.576  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.015   1.571   6.043  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.440   0.184   7.059  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.173  -0.489   5.384  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.740   0.861   4.327  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.774  -0.787   3.694  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.426  -2.198   6.028  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.729  -1.872   5.793  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.361  -3.719   4.376  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.756  -2.873   3.776  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.775  -3.325   0.467  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.243  -3.633   3.097  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.069  -2.321   4.320  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.267  -2.737   1.011  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.538  -2.214   2.077  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.777   0.154   3.428  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.143   0.117   2.373  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.924   1.391   2.216  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.058   1.742  -4.069  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.778   0.171  -3.412  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.459   1.428  -3.266  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.071   3.579  -1.968  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.399   3.638  -0.840  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.541   3.854  -3.885  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.029   5.681  -2.618  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.965   3.952  -3.743  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.765   4.903  -1.618  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   33    3    1                                                  
CONECT    3    4    2   28   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7    8   26                                             
CONECT    7    6   42   43   44                                             
CONECT    8   28    6    9   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10    9   11   48                                                  
CONECT   11   26   12   10                                                  
CONECT   12   13   11   19   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   17   13   15   16                                             
CONECT   15   14   52   53   54                                             
CONECT   16   14   55   56   57                                             
CONECT   17   18   14   58   59                                             
CONECT   18   19   17   60   61                                             
CONECT   19   20   18   23   12                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   62                                                       
CONECT   23   25   19   24   63                                             
CONECT   24   23   64                                                       
CONECT   25   26   23   65   66                                             
CONECT   26   27   11   25    6                                             
CONECT   27   26   67   68   69                                             
CONECT   28    8   30   29    3                                             
CONECT   29   28   70   71   72                                             
CONECT   30   31   28   73   74                                             
CONECT   31   33   30   32   75                                             
CONECT   32   31   76                                                       
CONECT   33   31    2   34   77                                             
CONECT   34   33   78                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
    4.2432    1.3422   -3.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322    1.9951   -2.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.3360   -1.7711 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9555   -0.1747   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.6348   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.3687   -0.1466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0953   -1.3960   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.1143   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361    1.3531   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    0.7130    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -0.1469    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -0.7195    2.5821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0904    0.1574    3.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -0.3400    4.9723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7977    0.5137    6.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -0.1835    4.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8083    5.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -2.7226    4.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -2.2304    2.8498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -3.0718    1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(4AR,5R,6as,6BR,8ar,10S,11R,12ar,12BR,14BS)-5,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
2a,3a,16a-Trihydroxy-23-noroleana-12,4(24)-diene-28-Oate	Generator
2a,3a,16a-Trihydroxy-23-noroleana-12,4(24)-diene-28-Oic acid	Generator
2alpha,3alpha,16alpha-Trihydroxy-23-noroleana-12,4(24)-diene-28-Oate	Generator
2Α,3α,16α-trihydroxy-23-noroleana-12,4(24)-diene-28-Oate	Generator
2Α,3α,16α-trihydroxy-23-noroleana-12,4(24)-diene-28-Oic acid	Generator

Chemical Formula

C₂₉H₄₄O₅

Average Mass

472.6660 Da

Monoisotopic Mass

472.31887 Da

IUPAC Name

(4aR,5R,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-5,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5R,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-5,10,11-trihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C1=C([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C(=C([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])O[H]

InChI Identifier

InChI=1S/C29H44O5/c1-16-17-9-10-27(5)21(26(17,4)14-20(30)23(16)32)8-7-18-19-13-25(2,3)11-12-29(19,24(33)34)22(31)15-28(18,27)6/h7,17,19-23,30-32H,1,8-15H2,2-6H3,(H,33,34)/t17-,19-,20+,21+,22+,23-,26-,27+,28+,29+/m0/s1

InChI Key

XOUYZDRPADCJBZ-MRFSFDAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia palaestina	JEOL database	Cioffi, G., et al, Phytochem. 69, 1005 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	3.64	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	131.8 m³·mol⁻¹	ChemAxon
Polarizability	53.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

101844542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cioffi, G., et al. (2008). Cioffi, G., et al, Phytochem. 69, 1005 (2008). Phytochem..

Showing NP-Card for 2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid (NP0025304)

MOL for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

3D MOL for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

3D SDF for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

3D-SDF for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

PDB for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

3D PDB for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

SMILES for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

INCHI for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

Structure for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)

3D Structure for NP0025304 (2alpha,3alpha,16alpha-trihydroxy-olean-24-nor-4(23),12-dien-28-oic acid)