NP-MRD: Showing NP-Card for (1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+ (NP0041504)

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Record Information

Version

1.0

Created at

2021-06-20 23:24:13 UTC

Updated at

2021-06-30 00:16:03 UTC

NP-MRD ID

NP0041504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+ is found in Laurus nobilis L. It was first documented in 2012 (Julianti, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101243D          

 47 48  0  0  0  0            999 V2000
    0.2301    3.1980    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.1234    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.7701    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.2525    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.8321    4.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.4307    5.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.2467    1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2647    1.9314    1.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8077    2.0313    0.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0320    1.1417   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2693   -0.3371   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.3632   -2.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6783    2.7630   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.7031   -3.4774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2962    1.1830   -3.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3721    1.0047   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.4407   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.7826   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.5837   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0692    1.4444    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155    1.9494    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.1429    4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    4.1820    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.8674    5.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.2651    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.1096    5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    3.3046    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    2.6373    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7600    3.0855   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.7633    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.0419   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5254   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.6171    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.9734   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.8708   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.3875   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.9542   -4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.6717   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    2.2449   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.5632   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.1690   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -0.7174   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.9650   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    2.6702   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7994    1.7882    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 45  1  6  0  0  0
 10 19  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  2  3  0  0  0
  7 20  1  0  0  0  0
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 16 19  1  0  0  0  0
  3  5  1  0  0  0  0
 10 11  1  1  0  0  0
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  8 28  1  0  0  0  0
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  9 30  1  0  0  0  0
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 11 32  1  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  7 27  1  6  0  0  0
 20 46  1  1  0  0  0
 21 47  1  0  0  0  0
 18 44  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
 13 36  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.2301    3.1980    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.1234    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.7701    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.2525    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.8321    4.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.4307    5.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.2467    1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2647    1.9314    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    2.0313    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.1417   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2693   -0.3371   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.3632   -2.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6783    2.7630   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2962    1.1830   -3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.0047   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.4407   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.7826   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.5837   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0692    1.4444    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155    1.9494    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.1429    4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    4.1820    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.8674    5.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.2651    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.1096    5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    3.3046    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    2.6373    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.9365    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.0855   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.7633    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.0419   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0075    2.8708   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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M  END


  Mrv1652306212101243D          

 47 48  0  0  0  0            999 V2000
    0.2301    3.1980    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.1234    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.7701    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.2525    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.8321    4.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  7 27  1  6  0  0  0
 20 46  1  1  0  0  0
 21 47  1  0  0  0  0
 18 44  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h10-13,17-18,20H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15-,16+/m0/s1

> <INCHI_KEY>
XNKUPDVXVNBVMH-XMDOAZLISA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.379

> <EXACT_MASS>
298.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16372109325077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enoate

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.6825824993333333

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.663483893984004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.135735915520964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934821111810197

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
77.77999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    0.2301    3.1980    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.1234    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.7701    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.2525    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.8321    4.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.4307    5.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.2467    1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2647    1.9314    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    2.0313    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.1417   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2693   -0.3371   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.3632   -2.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6783    2.7630   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.7031   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    1.1830   -3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.0047   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.4407   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.7826   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.5837   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0692    1.4444    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155    1.9494    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.1429    4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    4.1820    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.8674    5.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.2651    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.1096    5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    3.3046    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    2.6373    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.9365    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.0855   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.7633    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.0419   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5254   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.6171    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.9734   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.8708   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.3875   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.9542   -4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.6717   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    2.2449   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.5632   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.1690   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -0.7174   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.9650   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    2.6702   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    0.3882    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.7882    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 45  1  6
 10 19  1  0
 16 17  1  0
  2  1  2  3
  7 20  1  0
 14 15  1  0
 14 12  1  0
 15 16  1  0
 10  9  1  0
 20 21  1  0
  7  2  1  0
 19 20  1  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
 16 19  1  0
  3  5  1  0
 10 11  1  1
  5  6  1  0
 10 12  1  0
 12 13  1  0
 16 18  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 12 35  1  1
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
  1 22  1  0
  1 23  1  0
  7 27  1  6
 20 46  1  1
 21 47  1  0
 18 44  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
 13 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.230   3.198   3.646  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.238   2.123   2.982  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.254   0.770   3.620  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.547  -0.253   3.019  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.093   0.832   4.930  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.084  -0.431   5.597  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.761   2.247   1.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.265   1.931   1.483  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.808   2.031   0.057  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.032   1.142  -0.960  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.269  -0.337  -0.567  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.600   1.363  -2.392  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.678   2.763  -2.668  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.743   0.703  -3.477  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.296   1.183  -3.424  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.372   1.005  -2.050  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.839  -0.441  -1.849  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.583   1.783  -2.121  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.531   1.584  -0.912  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.069   1.444   0.515  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.416   1.949   0.493  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.610   3.143   4.661  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.246   4.182   3.185  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.919  -0.867   5.580  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.371  -0.265   6.639  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.812  -1.110   5.141  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.655   3.305   1.265  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.816   2.637   2.118  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.484   0.937   1.884  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.760   3.086  -0.245  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.872   1.763   0.058  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.944  -1.042  -1.332  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.341  -0.525  -0.423  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.769  -0.617   0.363  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.624   0.973  -2.451  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.007   2.871  -3.577  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.780  -0.388  -3.396  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.148   0.954  -4.466  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.289   0.672  -4.200  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.262   2.245  -3.706  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.375  -0.563  -0.902  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.030  -1.169  -1.887  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.560  -0.717  -2.628  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.848   1.965  -1.193  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.520   2.670  -1.106  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.137   0.388   0.784  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.799   1.788   1.374  0.00  0.00           H+0
CONECT    1    2   22   23                                                  
CONECT    2    1    7    3                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5   24   25   26                                             
CONECT    7   20    2    8   27                                             
CONECT    8    7    9   28   29                                             
CONECT    9   10    8   30   31                                             
CONECT   10   19    9   11   12                                             
CONECT   11   10   32   33   34                                             
CONECT   12   14   10   13   35                                             
CONECT   13   12   36                                                       
CONECT   14   15   12   37   38                                             
CONECT   15   14   16   39   40                                             
CONECT   16   17   15   19   18                                             
CONECT   17   16   41   42   43                                             
CONECT   18   16   44                                                       
CONECT   19   45   10   20   16                                             
CONECT   20    7   21   19   46                                             
CONECT   21   20   47                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
    0.2301    3.1980    3.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    2.1234    2.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    0.7701    3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.2525    3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925    0.8321    4.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.4307    5.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.2467    1.5523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2647    1.9314    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    2.0313    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    1.1417   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2693   -0.3371   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.3632   -2.3922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6783    2.7630   -2.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7428    0.7031   -3.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962    1.1830   -3.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.0047   -2.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8390   -0.4407   -1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    1.7826   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305    1.5837   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0692    1.4444    0.5147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155    1.9494    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    3.1429    4.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    4.1820    3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -0.8674    5.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.2651    6.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.1096    5.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    3.3046    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157    2.6373    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837    0.9365    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    3.0855   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    1.7633    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9445   -1.0419   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -0.5254   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.6171    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    0.9734   -2.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0075    2.8708   -3.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.3875   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    0.9542   -4.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    0.6717   -4.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618    2.2449   -3.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.5632   -0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.1690   -1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -0.7174   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482    1.9650   -1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    2.6702   -1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    0.3882    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.7882    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 45  1  6
 10 19  1  0
 16 17  1  0
  2  1  2  3
  7 20  1  0
 14 15  1  0
 14 12  1  0
 15 16  1  0
 10  9  1  0
 20 21  1  0
  7  2  1  0
 19 20  1  0
  7  8  1  0
  2  3  1  0
  8  9  1  0
  3  4  2  0
 16 19  1  0
  3  5  1  0
 10 11  1  1
  5  6  1  0
 10 12  1  0
 12 13  1  0
 16 18  1  6
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 12 35  1  1
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
  1 22  1  0
  1 23  1  0
  7 27  1  6
 20 46  1  1
 21 47  1  0
 18 44  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
 13 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₅

Average Mass

298.3790 Da

Monoisotopic Mass

298.17802 Da

IUPAC Name

methyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enoate

Traditional Name

methyl 2-[(1S,2S,4aR,5S,8R,8aS)-1,5,8-trihydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(C(=C([H])[H])C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C16H26O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h10-13,17-18,20H,1,5-8H2,2-4H3/t10-,11-,12-,13+,15-,16+/m0/s1

InChI Key

XNKUPDVXVNBVMH-XMDOAZLISA-N

Experimental Spectra

Spectrum Type	Description	Depositor ID	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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Laurus nobilis L.	JEOL database	Julianti, E., et al, Phytochem. 80, 70 (2012)

Chemical Taxonomy

Classification

Not classified

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	0.79	ALOGPS
logP	0.68	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	77.78 m³·mol⁻¹	ChemAxon
Polarizability	32.16 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Julianti, E., et al. (2012). Julianti, E., et al, Phytochem. 80, 70 (2012). Phytochem..

Showing NP-Card for (1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+ (NP0041504)

MOL for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

3D MOL for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

3D SDF for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

3D-SDF for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

PDB for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

3D PDB for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

SMILES for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

INCHI for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

Structure for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)

3D Structure for NP0041504 ((1S,2S,4aR,5R,8R,8aS)-decahydro-1,5,8-trihydroxy-4a,8-dimethyl.methylene-+)