NP-MRD: Showing NP-Card for (3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate (NP0178846)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-03 16:55:13 UTC

Updated at

2022-09-03 16:55:13 UTC

NP-MRD ID

NP0178846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate

Description

(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on (3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl benzoate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218552D          

 53 59  0  0  1  0            999 V2000
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7532   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 28 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  6  0  0  0
  9 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
   -6.8373    0.7236    2.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    1.1302    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910    2.2582    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2410   -0.0460    0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6012   -0.1099    0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854    0.1140   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4631   -0.0649   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    1.0621   -0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7901    2.1587   -1.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    1.5472    0.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3970    1.3393    1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    1.6952    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.4561    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2151    2.8597   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.5903   -0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2378   -0.8348   -0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -1.3156   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391   -0.5460    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.9789    0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6525   -2.3897    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -2.4614    1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.5272    2.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -3.8525    2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -2.1058    0.5291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2126   -3.1850   -0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195   -3.9606   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -3.7054    0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -5.0674   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640   -5.8300   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004   -6.8618   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712   -7.1275   -3.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349   -6.3705   -3.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -5.3557   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -0.8417   -0.2622 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4702    0.2711    0.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    0.9269   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    0.4901   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    2.1119    0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    2.7106    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    3.8554    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    4.3762    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857    5.4982    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696    6.0771    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    5.5931    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048    4.4852    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -0.7034   -0.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2064   -1.8445   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707   -2.1845   -1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.5081   -1.3834 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2173    1.2818   -1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127    1.4130   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    0.9146    0.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4133    1.4170    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828   -0.2481    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9528    0.5093    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6849    1.5312    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4466    3.0061    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6862    1.8035    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156    2.7443   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -1.0148    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9591   -0.8938   -0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3644    1.0155   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3795   -0.8066   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039   -1.0487   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -0.2005   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357    1.9066   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    2.1225   -2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817    3.1670   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    2.6808    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    2.0308    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5017    0.3395    2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    1.0944    2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    2.7659    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    3.5876   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    2.8813   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.3285   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    0.6745   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -1.4590   -1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8878   -1.2119    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.3910    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.3566    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -2.5146    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -3.1685    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218   -1.3190    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -1.9755    3.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -0.5553    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -4.6278    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -3.9027    3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -4.0656    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -1.9541    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3497   -5.6188   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -7.4873   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852   -7.9457   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -6.5929   -3.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -4.7428   -2.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350   -1.0281   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    2.4215    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    2.3158   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    3.9472    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655    5.8628    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935    6.9573    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    6.0796    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3023    4.0813   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -2.3591   -2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    0.2855   -2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    1.9251   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    2.3619   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6026    1.7938   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    2.3556    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847    0.6804    2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    1.6369    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  1  0
 15  8  1  0
  8  9  1  6
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 52  1  0
 52 53  1  1
 52 51  1  0
 51 49  1  0
 49 50  1  0
 49 46  1  0
 46 47  1  6
 47 48  2  0
 46 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 34 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 24 21  1  0
 33 28  1  0
 46 19  1  0
 45 40  1  0
 52 18  1  0
 13 15  1  0
 10  8  1  0
 22 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 23 89  1  0
 20 82  1  0
 20 83  1  0
 19 81  1  1
 17 80  1  0
 16 78  1  0
 16 79  1  0
 15 77  1  6
  9 66  1  0
  9 67  1  0
  9 68  1  0
  7 64  1  0
  7 65  1  0
  6 62  1  0
  6 63  1  0
  4 60  1  1
  5 61  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
 10 69  1  6
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 14 74  1  0
 14 75  1  0
 14 76  1  0
 53109  1  0
 53110  1  0
 53111  1  0
 51107  1  0
 51108  1  0
 49105  1  6
 50106  1  0
 47104  1  0
 34 96  1  6
 38 97  1  0
 39 98  1  0
 41 99  1  0
 42100  1  0
 43101  1  0
 44102  1  0
 45103  1  0
 24 90  1  1
 29 91  1  0
 30 92  1  0
 31 93  1  0
 32 94  1  0
 33 95  1  0
M  END


  Mrv1652309032218552D          

 53 59  0  0  1  0            999 V2000
    0.4452   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -8.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7532   -6.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 28 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  6  0  0  0
  9 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0178846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C=O)[C@@H](OC(=O)C=CC2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H58O7/c1-41(2)26-32-31-19-20-34-43(5)24-23-35(48)42(3,4)33(43)22-25-44(34,6)45(31,7)27-36(49)46(32,28-47)39(38(41)53-40(51)30-16-12-9-13-17-30)52-37(50)21-18-29-14-10-8-11-15-29/h8-19,21,28,32-36,38-39,48-49H,20,22-27H2,1-7H3/t32?,33?,34?,35-,36+,38-,39-,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
TVCRERGFRIZKBQ-VKVKFLMWSA-N

> <FORMULA>
C46H58O7

> <MOLECULAR_WEIGHT>
722.963

> <EXACT_MASS>
722.418254208

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
82.46227439585992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl benzoate

> <JCHEM_LOGP>
8.584789466666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433291560093

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.41037967421564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351208841154659

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
206.32729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.831 -11.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.883 -10.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.076  -5.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.791  -6.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.274  -5.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.044  -7.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.734  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.114 -11.137   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.654 -11.137   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.424  -9.804   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.424 -12.471   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.964 -12.471   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.734 -13.805   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.274 -13.805   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.044 -15.138   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.274 -16.472   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.734 -16.472   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.964 -15.138   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.574 -11.137   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.804 -12.471   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.873 -12.669   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.644  -7.136   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   52                                             
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   46                                             
CONECT    8    7                                                            
CONECT    9    7   10   48                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   18   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   28   13   41   43                                             
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   12    7   47                                             
CONECT   47   46                                                            
CONECT   48    9    4   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
(3R,4R,4AR,5R,6as,6BR,10S,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-3-yl benzoic acid	Generator

Chemical Formula

C₄₆H₅₈O₇

Average Mass

722.9630 Da

Monoisotopic Mass

722.41825 Da

IUPAC Name

Traditional Name

(3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(C=O)[C@@H](OC(=O)C=CC2=CC=CC=C2)[C@@H]1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H58O7/c1-41(2)26-32-31-19-20-34-43(5)24-23-35(48)42(3,4)33(43)22-25-44(34,6)45(31,7)27-36(49)46(32,28-47)39(38(41)53-40(51)30-16-12-9-13-17-30)52-37(50)21-18-29-14-10-8-11-15-29/h8-19,21,28,32-36,38-39,48-49H,20,22-27H2,1-7H3/t32?,33?,34?,35-,36+,38-,39-,43-,44+,45+,46-/m0/s1

InChI Key

TVCRERGFRIZKBQ-VKVKFLMWSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Steroid
Cinnamic acid ester
Cinnamic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Styrene
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	8.58	ChemAxon
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	206.33 m³·mol⁻¹	ChemAxon
Polarizability	82.46 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162818841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for (3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate (NP0178846)

MOL for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

3D MOL for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

3D SDF for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

3D-SDF for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

PDB for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

3D PDB for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

SMILES for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

INCHI for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

Structure for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)

3D Structure for NP0178846 ((3r,4r,4ar,5r,6as,6br,10s,12ar)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(3-phenylprop-2-enoyl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-3-yl benzoate)