NP-MRD: Showing NP-Card for 16beta-hydroxylupane-1,20(29)-dien-3-one (NP0037219)

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Record Information

Version

1.0

Created at

2021-06-20 20:11:35 UTC

Updated at

2021-06-30 00:09:17 UTC

NP-MRD ID

NP0037219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16beta-hydroxylupane-1,20(29)-dien-3-one

Provided By

JEOL Database JEOL Logo

Description

16Beta-Hydroxylupa-1,20(29)-diene-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 16beta-hydroxylupane-1,20(29)-dien-3-one is found in Stauntonia obovatifoliola and Stauntonia obovatifoliola Hayata subsp. intermedia. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on 16beta-Hydroxylupa-1,20(29)-diene-3-one (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

 78 82  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
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    0.1829   -0.8352   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.2780   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -2.2854   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -2.2333    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.8223    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.5682   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -1.5824   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 31 32  1  0
 28 30  1  0
 30 31  1  0
  7  8  1  1
 31  7  1  0
 13 26  1  0
 13 12  1  0
 26 28  1  0
 10 11  1  0
 11 12  1  0
 14 23  1  0
 14 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 20  1  0
 20 23  1  0
 18 19  2  0
  9  7  1  0
 14 16  1  0
 14 15  1  1
 20 21  1  1
 20 22  1  0
 28 29  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
 16 17  2  0
  4  2  1  0
 10 28  1  0
  2  1  2  3
 26 27  1  1
  2  3  1  0
 17 18  1  0
 10 47  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  6
 13 52  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 16 56  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 17 57  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 32 78  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  1
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END


  Mrv1652306202122113D          

 78 82  0  0  0  0            999 V2000
    2.1374    4.3479   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    3.0454   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    2.1753   -4.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.4303   -2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8175    2.1126   -3.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2363    0.6972   -2.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4959    0.4660   -1.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833    1.1960   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    1.0888   -1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1814    1.0607   -0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8604    1.8109   -0.8392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0182    1.8066    0.4162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2898    0.3861    0.9706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3795    0.3086    2.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0453    1.2135    3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.8039    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.2925    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.8253    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.1242    3.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.5395    3.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5655   -1.1669    4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.0580    3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.2099    2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2371   -1.8583    2.9159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7760   -1.8043    1.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0776   -0.3742    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9082    0.3373    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.4245   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -1.2392   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.1622    0.0302 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2824   -1.0151   -1.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5133   -1.6424   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    4.9974   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    4.8039   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.7608   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.6458   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    1.4376   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.1570   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.8396   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    2.1697   -4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    0.6055   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.0233   -3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.1210    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.2624   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.7693   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.4745   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.6074    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.8583   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.3958   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    2.3113    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    2.4370    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.1474    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.7054    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.1181    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.5713    3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.6665    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    0.7052    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.5776    5.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.0882    5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.5620    5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -3.3936    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -3.3069    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -3.6556    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.7013    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.9148    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.3976    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -2.2910    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -2.4330    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.3502    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.3760    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.1790    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.8352   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.2780   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -2.2854   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -2.2333    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.8223    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.5682   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -1.5824   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 31 32  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  1  0  0  0
 31  7  1  0  0  0  0
 13 26  1  0  0  0  0
 13 12  1  0  0  0  0
 26 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 23  1  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 20  1  0  0  0  0
 20 23  1  0  0  0  0
 18 19  2  0  0  0  0
  9  7  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 28 29  1  6  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  0  0  0  0
 16 17  2  0  0  0  0
  4  2  1  0  0  0  0
 10 28  1  0  0  0  0
  2  1  2  3  0  0  0
 26 27  1  1  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
 10 47  1  1  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 77  1  6  0  0  0
 13 52  1  6  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 23 64  1  6  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 16 56  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 17 57  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 32 78  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  4 38  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h13,15,19-22,24-25,32H,1,9-12,14,16-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
KWNDBOQDSHKSCT-GEWJJWOZSA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.2350820117132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-15-en-17-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
6.778586609333333

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39031277348321847

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
132.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-15-en-17-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    2.1374    4.3479   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    3.0454   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    2.1753   -4.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.4303   -2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8175    2.1126   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.6972   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.4660   -1.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833    1.1960   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    1.0888   -1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1814    1.0607   -0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8604    1.8109   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.8066    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.3861    0.9706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3795    0.3086    2.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0453    1.2135    3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.8039    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.2925    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.8253    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.1242    3.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.5395    3.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5655   -1.1669    4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.0580    3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.2099    2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2371   -1.8583    2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.8043    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -0.3742    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9082    0.3373    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344   -0.4245   -0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1682   -1.2392   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093   -1.1622    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -1.0151   -1.1604 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5133   -1.6424   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    4.9974   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    4.8039   -4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.7608   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756    1.6458   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    1.4376   -4.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.1570   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    2.8396   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    2.1697   -4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    0.6055   -2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054   -0.0233   -3.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.1210    0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.2624   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873    0.7693   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.4745   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.6074    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.8583   -1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.3958   -1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    2.3113    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    2.4370    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.1474    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513    0.7054    4.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.1181    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    1.5713    3.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    1.6665    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    0.7052    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.5776    5.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.0882    5.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -1.5620    5.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -3.3936    2.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9971   -3.3069    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -3.6556    3.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331   -1.7013    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.9148    3.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -1.3976    3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -2.2910    2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -2.4330    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.3502    3.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.3760    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504   -0.1790    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -0.8352   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -1.2780   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -2.2854   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -2.2333    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328   -0.8223    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -1.5682   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051   -1.5824   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 31 32  1  0
 28 30  1  0
 30 31  1  0
  7  8  1  1
 31  7  1  0
 13 26  1  0
 13 12  1  0
 26 28  1  0
 10 11  1  0
 11 12  1  0
 14 23  1  0
 14 13  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 20  1  0
 20 23  1  0
 18 19  2  0
  9  7  1  0
 14 16  1  0
 14 15  1  1
 20 21  1  1
 20 22  1  0
 28 29  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  9  1  0
 16 17  2  0
  4  2  1  0
 10 28  1  0
  2  1  2  3
 26 27  1  1
  2  3  1  0
 17 18  1  0
 10 47  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  6
 13 52  1  6
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 23 64  1  6
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 16 56  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 17 57  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 32 78  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  6
  6 41  1  0
  6 42  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  1
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.137   4.348  -3.383  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.459   3.045  -3.474  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.819   2.175  -4.524  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.490   2.430  -2.541  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.817   2.113  -3.282  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.236   0.697  -2.851  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.496   0.466  -1.525  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.283   1.196  -0.402  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.117   1.089  -1.868  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.181   1.061  -0.639  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.860   1.811  -0.839  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.018   1.807   0.416  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.290   0.386   0.971  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.379   0.309   2.131  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.045   1.214   3.336  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.732   0.804   1.622  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.917   0.293   1.979  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.040  -0.825   2.942  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.170  -1.124   3.331  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.776  -1.540   3.441  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.566  -1.167   4.916  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.080  -3.058   3.383  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.569  -1.210   2.498  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.237  -1.858   2.916  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.776  -1.804   1.769  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.078  -0.374   1.241  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.908   0.337   2.353  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.934  -0.425  -0.143  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.168  -1.239  -1.242  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.309  -1.162   0.030  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.282  -1.015  -1.160  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.513  -1.642  -0.809  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.593   4.997  -2.641  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.409   4.804  -4.047  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.216   2.761  -5.227  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.576   1.646  -5.110  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.155   1.438  -4.063  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.712   3.157  -1.748  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.583   2.840  -2.984  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.741   2.170  -4.373  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.324   0.606  -2.765  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.905  -0.023  -3.610  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.797   1.121   0.574  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.420   2.262  -0.605  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.287   0.769  -0.294  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.656   0.475  -2.650  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.708   1.607   0.149  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.062   2.858  -1.085  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.300   1.396  -1.683  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.952   2.311   0.153  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.459   2.437   1.173  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.779  -0.147   0.146  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.451   0.705   4.098  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.506   2.118   3.045  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.947   1.571   3.849  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.754   1.667   0.962  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.852   0.705   1.613  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.632  -1.578   5.312  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.569  -0.088   5.082  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.380  -1.562   5.536  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.228  -3.394   2.350  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.997  -3.307   3.931  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.279  -3.656   3.827  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.833  -1.701   1.545  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.383  -2.915   3.162  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.172  -1.398   3.819  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.702  -2.291   2.099  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.372  -2.433   0.971  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.401   0.350   3.316  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.148   1.376   2.121  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.850  -0.179   2.554  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.183  -0.835  -1.479  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.707  -1.278  -2.192  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.035  -2.285  -0.953  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.143  -2.233   0.207  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.833  -0.822   0.927  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.889  -1.568  -2.020  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.105  -1.582  -1.578  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    5    9    2   38                                             
CONECT    5    6    4   39   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    8   31    9    6                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10    7    4   46                                             
CONECT   10    9   11   28   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   26   12   14   52                                             
CONECT   14   23   13   16   15                                             
CONECT   15   14   53   54   55                                             
CONECT   16   14   17   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   23   21   22                                             
CONECT   21   20   58   59   60                                             
CONECT   22   20   61   62   63                                             
CONECT   23   14   24   20   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   13   28   25   27                                             
CONECT   27   26   69   70   71                                             
CONECT   28   30   26   29   10                                             
CONECT   29   28   72   73   74                                             
CONECT   30   28   31   75   76                                             
CONECT   31   32   30    7   77                                             
CONECT   32   31   78                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
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
    2.1374    4.3479   -3.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    3.0454   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186    2.1753   -4.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    2.4303   -2.5414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8175    2.1126   -3.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    0.6972   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    0.4660   -1.5251 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2833    1.1960   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    1.0888   -1.8680 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1814    1.0607   -0.6393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8604    1.8109   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    1.8066    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898    0.3861    0.9706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3795    0.3086    2.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0453    1.2135    3.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    0.8039    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174    0.2925    1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -0.8253    2.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1697   -1.1242    3.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.5395    3.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5655   -1.1669    4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -3.0580    3.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.2099    2.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2371   -1.8583    2.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.8043    1.7689 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
16b-Hydroxylupa-1,20(29)-diene-3-one	Generator
16Β-hydroxylupa-1,20(29)-diene-3-one	Generator

Chemical Formula

C₃₀H₄₆O₂

Average Mass

438.6960 Da

Monoisotopic Mass

438.34978 Da

IUPAC Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-15-en-17-one

Traditional Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-15-en-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]4(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h13,15,19-22,24-25,32H,1,9-12,14,16-17H2,2-8H3/t19-,20+,21-,22+,24-,25+,27-,28+,29+,30+/m0/s1

InChI Key

KWNDBOQDSHKSCT-GEWJJWOZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Stauntonia obovatifoliola	LOTUS Database	35616633
Stauntonia obovatifoliola Hayata subsp. intermedia	JEOL database	Wei, Y., et al, Phytochem. 69, 1875 (2008)

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
12-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Cyclohexenone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	5.38	ALOGPS
logP	6.78	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.69 m³·mol⁻¹	ChemAxon
Polarizability	53.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

24970456

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Wei, Y., et al. (2008). Wei, Y., et al, Phytochem. 69, 1875 (2008). Phytochem..

Showing NP-Card for 16beta-hydroxylupane-1,20(29)-dien-3-one (NP0037219)

MOL for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

3D MOL for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

3D SDF for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

3D-SDF for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

PDB for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

3D PDB for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

SMILES for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

INCHI for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

Structure for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)

3D Structure for NP0037219 (16beta-hydroxylupane-1,20(29)-dien-3-one)