NP-MRD: Showing NP-Card for (2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol (NP0143362)

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Record Information

Version

2.0

Created at

2022-09-01 22:06:05 UTC

Updated at

2022-09-01 22:06:05 UTC

NP-MRD ID

NP0143362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

Description

CHEMBL477899 belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. (2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol is found in Cananga odorata. Based on a literature review very few articles have been published on CHEMBL477899.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200062D          

 26 28  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -3.2273   -2.4013    1.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -1.3915    0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799   -0.2642    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    0.0618    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.2254    0.5401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7052    0.4807    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.4229    2.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.9044    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    0.4804    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -0.7586    0.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5497   -1.1598    1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -0.5005    0.6093 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6794   -1.4747   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.6906   -0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1892    1.8213    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5062   -1.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0379    0.3821   -2.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -0.7089   -1.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1870   -1.8743   -1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    1.2728   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.9570   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.7432   -0.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4199    2.0409   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    0.4072   -1.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428   -0.3788   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861   -1.6979   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483   -3.1470    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.9749    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -1.9320    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    1.0011    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -0.7232    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.7361   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -1.4546    2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -0.4578    3.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -0.0033    3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.0595    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    2.0934    2.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013    2.6108    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -1.5609    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.1206    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7991   -1.1701   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -1.3829    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -2.5178    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    0.9131   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    2.6350   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.3895   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    0.0860   -3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -0.6353   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.6937   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    1.3117   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.3012   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.0721   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765    1.8168   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    2.4951    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6602    2.7447   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    1.8981    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7177   -0.1871   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.3129   -2.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4404    0.1273   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983   -0.6103   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -2.3967   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -2.1047   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  6  1  0
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  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
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 24 25  1  0
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 26  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
 10 18  1  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
  4  5  1  0
  3 22  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 12 40  1  1
 10 39  1  6
  7 33  1  0
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  5 32  1  6
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  1 27  1  0
  1 28  1  0
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  4 30  1  0
  4 31  1  0
 18 48  1  6
 19 49  1  0
 16 46  1  6
 17 47  1  0
 14 44  1  6
 15 45  1  0
M  END


  Mrv1652309022200062D          

 26 28  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCCC(C)=C3C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1

> <INCHI_KEY>
QKXSRJAHTPTJNG-NERVGUTLSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97879632955093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-({2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.7062107439999976

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272394123636719

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.22396766331953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61218280102206

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
100.03699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-({2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.232   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.772  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₅

Average Mass

368.5140 Da

Monoisotopic Mass

368.25627 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-({2-[(2R,4aR)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

Traditional Name

(2S,3R,4R,5R,6S)-2-({2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CCCC(C)=C3C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1

InChI Key

QKXSRJAHTPTJNG-NERVGUTLSA-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
Cananga odorata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.65	ALOGPS
logP	2.71	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.04 m³·mol⁻¹	ChemAxon
Polarizability	41.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9307464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11132345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol (NP0143362)

MOL for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

3D MOL for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

3D SDF for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

3D-SDF for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

PDB for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

3D PDB for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

SMILES for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

INCHI for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

Structure for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)

3D Structure for NP0143362 ((2s,3r,4r,5r,6s)-2-({2-[(2r,4ar)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1h-naphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol)