NP-MRD: Showing NP-Card for camellenodiol (NP0032821)

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Record Information

Version

1.0

Created at

2021-06-19 23:32:05 UTC

Updated at

2021-06-30 00:02:14 UTC

NP-MRD ID

NP0032821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

camellenodiol

Provided By

JEOL Database JEOL Logo

Description

SCHEMBL21827117 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. camellenodiol is found in Camellia japonica. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on SCHEMBL21827117 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101323D          

 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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    3.8169   -2.2141   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.3234   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.6757   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 13 31  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
 31  6  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 16 29  1  0
 23 26  1  0
 17 19  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 21 22  1  0
 17 26  1  0
 23 24  1  1
 17 18  1  1
 16 15  1  0
 29 30  1  1
 29 11  1  0
  2  1  1  6
 13 14  2  0
  2  3  1  0
 14 15  1  0
 23 25  1  0
 13 11  1  0
  8  9  2  0
 20 21  1  0
 11 12  1  6
 20 19  1  0
  6  7  1  1
 21 23  1  0
 31 76  1  6
 22 61  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  6
 19 56  1  0
 19 57  1  0
 26 68  1  6
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 16 52  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 10 44  1  0
 10 45  1  0
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 77  1  0
 32 78  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
  7 43  1  0
M  END


  Mrv1652306202101323D          

 78 82  0  0  0  0            999 V2000
    3.5514   -4.6446   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -4.3434   -1.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -4.9115   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -5.0083   -0.3114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8338   -4.4257    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318   -2.8994    0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8767   -2.4937    1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.4910    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.9478    2.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -1.5313    1.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1117   -0.3059    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0970    0.0307   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.6815   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.2514   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.7055   -0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9918    2.1441    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0895    3.5749    1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1559    3.6091    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    4.6205    0.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3434    6.0740    0.6124 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9303    6.3758    1.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8601    7.7463    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    5.4272    2.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0785    5.7078    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    5.7494    3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    3.9411    1.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1080    2.8650    2.7225 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0232    1.4932    2.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3549    0.9783    1.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2776    0.5571    2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.1620   -0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9237   -2.8238   -1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6823   -4.1909   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -5.7243   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -4.2643   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -4.7335   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -5.9932   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -4.4468   -3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -6.0881   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -4.8934   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -4.9142    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -4.7048    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.8566    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -2.1365    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.2134    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    0.8584   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.8118   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    0.2668   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.0513   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.9324    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.2812   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.3228   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    4.5754    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.4166    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    2.8833    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    4.4639   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.4738   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.7328   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    6.3418    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    6.2739    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.9136    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    5.1707    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    6.7726    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    5.4145    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    5.8042    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    6.7218    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    5.0091    4.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.8618    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.8005    3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.1158    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.5802    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.7771    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.3484    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.2492    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.2695    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -2.2141   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.3234   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.6757   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
 31  6  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 23 26  1  0  0  0  0
 17 19  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 32  1  0  0  0  0
 21 22  1  0  0  0  0
 17 26  1  0  0  0  0
 23 24  1  1  0  0  0
 17 18  1  1  0  0  0
 16 15  1  0  0  0  0
 29 30  1  1  0  0  0
 29 11  1  0  0  0  0
  2  1  1  6  0  0  0
 13 14  2  0  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 23 25  1  0  0  0  0
 13 11  1  0  0  0  0
  8  9  2  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  6  0  0  0
 20 19  1  0  0  0  0
  6  7  1  1  0  0  0
 21 23  1  0  0  0  0
 31 76  1  6  0  0  0
 22 61  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  6  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 26 68  1  6  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 16 52  1  6  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
  7 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(O[H])C(=O)C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3/t19-,20-,21+,22-,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
DNIUVLCJWDCWGK-VHNCRUBHSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.684

> <EXACT_MASS>
442.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.756624838151765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-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-icosahydropicen-5-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
5.354464318000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.065551642448014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775766297225807

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218510255788

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
129.5765

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.5514   -4.6446   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -4.3434   -1.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -4.9115   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -5.0083   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -4.4257    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -2.8994    0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8767   -2.4937    1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.4910    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.9478    2.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -1.5313    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.3059    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0970    0.0307   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.6815   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.2514   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.7055   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    2.1441    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0895    3.5749    1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1559    3.6091    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    4.6205    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0740    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    6.3758    1.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8601    7.7463    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    5.4272    2.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0785    5.7078    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    5.7494    3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    3.9411    1.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1080    2.8650    2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.4932    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.9783    1.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2776    0.5571    2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.1620   -0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9237   -2.8238   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -4.1909   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -5.7243   -2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530   -4.2643   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -4.7335   -2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -5.9932   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -4.4468   -3.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -6.0881   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -4.8934   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -4.9142    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -4.7048    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -2.8566    2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -2.1365    0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -1.2134    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4194    0.8584   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -0.8118   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    0.2668   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.0513   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.9324    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.2812   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.3228   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    4.5754    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.4166    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    2.8833    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    4.4639   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.4738   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.7328   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    6.3418    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    6.2739    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.9136    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    5.1707    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    6.7726    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    5.4145    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    5.8042    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    6.7218    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    5.0091    4.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.8618    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    2.8005    3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.1158    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.5802    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.7771    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    1.3484    3.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    0.2492    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.2695    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -2.2141   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.3234   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.6757   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 13 31  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
 31  6  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 16 29  1  0
 23 26  1  0
 17 19  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 21 22  1  0
 17 26  1  0
 23 24  1  1
 17 18  1  1
 16 15  1  0
 29 30  1  1
 29 11  1  0
  2  1  1  6
 13 14  2  0
  2  3  1  0
 14 15  1  0
 23 25  1  0
 13 11  1  0
  8  9  2  0
 20 21  1  0
 11 12  1  6
 20 19  1  0
  6  7  1  1
 21 23  1  0
 31 76  1  6
 22 61  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  6
 19 56  1  0
 19 57  1  0
 26 68  1  6
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 16 52  1  6
 14 49  1  0
 15 50  1  0
 15 51  1  0
 10 44  1  0
 10 45  1  0
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 77  1  0
 32 78  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
  7 43  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       3.551  -4.645  -2.246  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.149  -4.343  -1.686  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.114  -4.912  -2.676  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.938  -5.008  -0.311  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.834  -4.426   0.776  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.732  -2.899   0.916  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.877  -2.494   1.700  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.526  -2.491   1.770  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.381  -2.948   2.910  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.510  -1.531   1.194  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.112  -0.306   0.445  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.097   0.031  -0.693  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.436  -0.682  -0.239  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.364   0.251  -0.527  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.280   1.706  -0.174  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.992   2.144   0.561  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.090   3.575   1.253  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.156   3.609   2.377  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.504   4.620   0.173  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.343   6.074   0.612  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.930   6.376   1.102  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.860   7.746   1.493  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.437   5.427   2.235  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.079   5.708   2.437  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.110   5.749   3.583  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.644   3.941   1.758  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.108   2.865   2.723  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.023   1.493   2.042  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.355   0.978   1.420  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.278   0.557   2.597  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.774  -2.162  -0.439  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.924  -2.824  -1.541  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.682  -4.191  -3.235  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.705  -5.724  -2.354  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.353  -4.264  -1.607  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.090  -4.734  -2.329  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.238  -5.993  -2.801  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.215  -4.447  -3.664  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.121  -6.088  -0.383  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.891  -4.893  -0.001  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.595  -4.914   1.730  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.877  -4.705   0.579  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.737  -2.857   2.597  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.121  -2.136   0.532  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.156  -1.213   2.002  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.419   0.858  -1.330  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.053  -0.812  -1.374  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.896   0.267  -0.299  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.310  -0.051  -0.975  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.168   1.932   0.422  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.380   2.281  -1.103  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.272   2.323  -0.249  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.662   4.575   2.447  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.739   3.417   3.367  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.957   2.883   2.222  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.547   4.464  -0.128  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.897   4.474  -0.731  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.576   6.733  -0.234  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.079   6.342   1.378  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.254   6.274   0.243  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.563   7.914   2.143  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.483   5.171   3.301  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.268   6.773   2.615  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.658   5.415   1.554  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.197   5.804   3.511  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.780   6.722   3.968  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.856   5.009   4.348  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   3.862   0.865  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.706   2.801   3.635  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.906   3.116   3.050  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.749   1.580   1.272  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.361   0.777   2.777  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.416   1.348   3.332  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.273   0.249   2.267  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.844  -0.270   3.167  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.817  -2.214  -0.785  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.121  -2.323  -2.499  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.860  -2.676  -1.339  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4   32    1    3                                             
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    8   31    5    7                                             
CONECT    7    6   43                                                       
CONECT    8   10    6    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   44   45                                             
CONECT   11   10   29   13   12                                             
CONECT   12   11   46   47   48                                             
CONECT   13   31   14   11                                                  
CONECT   14   13   15   49                                                  
CONECT   15   16   14   50   51                                             
CONECT   16   17   29   15   52                                             
CONECT   17   16   19   26   18                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   20   56   57                                             
CONECT   20   21   19   58   59                                             
CONECT   21   22   20   23   60                                             
CONECT   22   21   61                                                       
CONECT   23   26   24   25   21                                             
CONECT   24   23   62   63   64                                             
CONECT   25   23   65   66   67                                             
CONECT   26   27   23   17   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   28   16   30   11                                             
CONECT   30   29   73   74   75                                             
CONECT   31   13    6   32   76                                             
CONECT   32   31    2   77   78                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
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
    3.5514   -4.6446   -2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492   -4.3434   -1.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1137   -4.9115   -2.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385   -5.0083   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -4.4257    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -2.8994    0.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8767   -2.4937    1.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.4910    1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -2.9478    2.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -1.5313    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -0.3059    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0970    0.0307   -0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.6815   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.2514   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    1.7055   -0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    2.1441    0.5614 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0895    3.5749    1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1559    3.6091    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5040    4.6205    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0740    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    6.3758    1.1016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8601    7.7463    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    5.4272    2.2346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0785    5.7078    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    5.7494    3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    3.9411    1.7575 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1080    2.8650    2.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    1.4932    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    0.9783    1.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2776    0.5571    2.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1685    1.9324    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    2.2812   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    2.3228   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6619    4.5754    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.4166    3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    2.8833    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    4.4639   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    4.4738   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    6.7328   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    6.3418    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539    6.2739    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    7.9136    2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    5.1707    3.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    6.7726    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    5.4145    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    5.8042    3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    6.7218    3.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    5.0091    4.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7060    2.8005    3.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.1158    3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487    1.5802    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.7771    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2729    0.2492    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.2695    3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -2.2141   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.3234   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.6757   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₃

Average Mass

442.6840 Da

Monoisotopic Mass

442.34470 Da

IUPAC Name

(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-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-icosahydropicen-5-one

Traditional Name

(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(O[H])C(=O)C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3/t19-,20-,21+,22-,26-,27+,28+,29+/m0/s1

InChI Key

DNIUVLCJWDCWGK-VHNCRUBHSA-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
Camellia japonica	JEOL database	Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 606 (2007)

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
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
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	5.67	ALOGPS
logP	5.35	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.58 m³·mol⁻¹	ChemAxon
Polarizability	52.76 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16737637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20055795

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 ]
Yoshikawa, M., et al. (2007). Yoshikawa, M., et al, Chem. Pharm. Bull. 55, 606 (2007) . Chem. Pharm. Bull..

Showing NP-Card for camellenodiol (NP0032821)

MOL for NP0032821 (camellenodiol)

3D MOL for NP0032821 (camellenodiol)

3D SDF for NP0032821 (camellenodiol)

3D-SDF for NP0032821 (camellenodiol)

PDB for NP0032821 (camellenodiol)

3D PDB for NP0032821 (camellenodiol)

SMILES for NP0032821 (camellenodiol)

INCHI for NP0032821 (camellenodiol)

Structure for NP0032821 (camellenodiol)

3D Structure for NP0032821 (camellenodiol)