NP-MRD: Showing NP-Card for 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0255986)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 20:40:45 UTC

Updated at

2022-09-07 20:40:46 UTC

NP-MRD ID

NP0255986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

Maslinic acid, also known as maslinate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Actinidia chinensis, Aegiceras corniculatum, Akebia trifoliata, Backhousia angustifolia, Berberis koreana, Buddleja asiatica, Byrsonima crassifolia, Careya arborea, Centella asiatica, Chaenomeles sinensis, Chaenomeles speciosa, Plectranthus rotundifolius, Dillenia philippinensis, Durio kutejensis, Eriobotrya japonica, Eucalyptus viminalis, Galphimia glauca, Gentiana dahurica, Geum japonicum, Holoptelea integrifolia, Hyptis brevipes, Isodon flavidus, Juglans regia, Leucas aspera, Microcos paniculata, Morella rubra, Muntingia calabura, Nothofagus pumilio, Olea europaea, Perilla frutescens, Photinia serratifolia, Phytolacca dodecandra, Prunus africana, Punica granatum, Pyracantha coccinea, Rosa davurica, Rosa laevigata, Rubia yunnanensis, Salvia deserta, Salvia miltiorrhiza, Salvia sahendica, Salvia virgata, Symplocos lancifolia, Terminalia chebula, Thomandersia laurifolia, Ulmus pumila, Viburnum cylindricum, Vitex agnus-castus, Vitex altissima and Ziziphora clinopodioides. Maslinic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101705172D          

 34 38  0  0  0  0            999 V2000
   -4.7601    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    6.3545   -1.2826   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3097   -0.5609    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4847   -0.9674    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.9137    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    1.7470    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    1.3146    0.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3181    1.8117    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    2.6700    1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248    1.3525    3.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    1.9622   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181    1.0997   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.0893   -1.0064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4484   -1.2703   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.4776    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.0710    1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.3863    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -1.0629   -0.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6708   -0.8915   -0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3141   -1.1843   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2968   -1.9217    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7808   -1.8327    0.5057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1690   -2.4016    1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049   -0.5085    0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2855   -0.2781    1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270    0.6637    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    1.6025    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.5045   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    0.4272    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4175    1.5119   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    1.3963   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.0951   -1.1814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6084    0.2284   -2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.1660    0.7164 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9222   -0.9466   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -0.7378   -1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -1.1257    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109   -2.3474   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.6657    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -0.1255    2.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.5273    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855    1.1937    0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    1.0656   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    2.8059    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    1.6727    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.7212    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868    2.5360   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    2.7711   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    1.7247   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    0.7901   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465   -0.9535   -2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672   -1.6784   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -2.0943   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.3642    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.8467    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -2.4973    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.9750   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654   -1.5887   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4568   -0.3056   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -2.0493   -2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -2.9190   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -1.9212    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -2.6014   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1651   -2.3368    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.5935   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7693   -0.3930    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    1.1466    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    2.5442    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    1.8008    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387    0.8471   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0487    2.0117   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116    2.2355   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.5089    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.5356   -0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    1.4329   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    2.2721   -1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    1.4587    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    1.2353   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.1878   -3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.5122   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459   -0.4726    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -2.0164    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -0.8513   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 14 33  1  0
 33 34  1  0
  6  7  1  1
  7  9  1  0
  7  8  2  0
 34  2  1  0
 33  6  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  6
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  6
 22 63  1  0
 23 64  1  6
 24 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  1
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
  9 45  1  0
M  END


  Mrv1652310101705172D          

 34 38  0  0  0  0            999 V2000
   -4.7601    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
MDZKJHQSJHYOHJ-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7244057826171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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>
6.06

> <JCHEM_LOGP>
5.519929826333335

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627313693564137

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192011683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159816461820119

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      -8.886   3.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.171   2.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.074   8.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789   7.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.262   4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048   8.057   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.117   8.255   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.818   4.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.278   4.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.032   8.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.508   8.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.208   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.588   8.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.438   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.128   8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.898   4.056   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.802   4.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.588   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.128   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342   4.056   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.802   6.724   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.508   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   8.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.342   6.724   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.032   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.818   6.724   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.278   6.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.898   6.724   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.112   2.723   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.652   5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.898   9.391   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.208   8.057   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10   11   21                                                       
CONECT   11   10   29                                                       
CONECT   12   14   25                                                       
CONECT   13   15   28                                                       
CONECT   14   12   30                                                       
CONECT   15   13   30                                                       
CONECT   16   19   25                                                       
CONECT   17   20   27                                                       
CONECT   18    8   19   28                                                  
CONECT   19   16   18   30                                                  
CONECT   20   17   23   31                                                  
CONECT   21   10   26   27                                                  
CONECT   22    9   27   29                                                  
CONECT   23   20   26   32                                                  
CONECT   24   30   33   34                                                  
CONECT   25    1    2   12   16                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   17   21   22                                             
CONECT   28    6   13   18   29                                             
CONECT   29    7   11   22   28                                             
CONECT   30   14   15   19   24                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
Maslinate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.6997 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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

10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)

InChI Key

MDZKJHQSJHYOHJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinidia chinensis	LOTUS Database	35616633
Aegiceras corniculatum	LOTUS Database	35616633
Akebia trifoliata	LOTUS Database	35616633
Backhousia angustifolia	LOTUS Database	35616633
Berberis koreana	LOTUS Database	35616633
Buddleja asiatica	LOTUS Database	35616633
Byrsonima crassifolia	LOTUS Database	35616633
Careya arborea	LOTUS Database	35616633
Centella asiatica	LOTUS Database	35616633
Chaenomeles sinensis	LOTUS Database	35616633
Chaenomeles speciosa	LOTUS Database	35616633
Coleus rotundifolius	LOTUS Database	35616633
Dillenia philippinensis	LOTUS Database	35616633
Durio kutejensis	LOTUS Database	35616633
Eriobotrya japonica	LOTUS Database	35616633
Eucalyptus viminalis	LOTUS Database	35616633
Galphimia glauca	LOTUS Database	35616633
Gentiana dahurica	LOTUS Database	35616633
Geum japonicum	LOTUS Database	35616633
Holoptelea integrifolia	LOTUS Database	35616633
Hyptis brevipes	LOTUS Database	35616633
Isodon flavidus	LOTUS Database	35616633
Juglans regia	LOTUS Database	35616633
Leucas aspera	LOTUS Database	35616633
Microcos paniculata	LOTUS Database	35616633
Morella rubra	LOTUS Database	35616633
Muntingia calabura	LOTUS Database	35616633
Nothofagus pumilio	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Perilla frutescens	LOTUS Database	35616633
Photinia serratifolia	LOTUS Database	35616633
Phytolacca dodecandra	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Punica granatum	LOTUS Database	35616633
Pyracantha coccinea	LOTUS Database	35616633
Rosa davurica	LOTUS Database	35616633
Rosa laevigata	LOTUS Database	35616633
Rubia yunnanensis	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia sahendica	LOTUS Database	35616633
Salvia virgata	LOTUS Database	35616633
Symplocos lancifolia	LOTUS Database	35616633
Terminalia chebula	LOTUS Database	35616633
Thomandersia laurifolia	LOTUS Database	35616633
Ulmus pumila	LOTUS Database	35616633
Viburnum cylindricum	LOTUS Database	35616633
Vitex agnus-castus	LOTUS Database	35616633
Vitex altissima	LOTUS Database	35616633
Ziziphora clinopodioides	LOTUS Database	35616633

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
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	6.06	ALOGPS
logP	5.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.99 m³·mol⁻¹	ChemAxon
Polarizability	55.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013041

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Maslinic acid

METLIN ID

Not Available

PubChem Compound

3694932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0255986)

MOL for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0255986 (10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)