NP-MRD: Showing NP-Card for (1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one (NP0146106)

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Record Information

Version

2.0

Created at

2022-09-02 01:26:22 UTC

Updated at

2022-09-02 01:26:22 UTC

NP-MRD ID

NP0146106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one

Description

(1S,2R,3S,6R,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]Icosan-4-one belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. (1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one is found in Aconitum heterophyllum. Based on a literature review very few articles have been published on (1S,2R,3S,6R,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]Icosan-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203262D          

 27 32  0  0  1  0            999 V2000
   -0.0500   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3655    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5224    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3387   -0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1132    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2390   -1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6257   -2.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1501   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -2.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.8640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6772   -1.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8612   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -0.5278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -1.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 24  1  6  0  0  0
 11 26  1  1  0  0  0
  5 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27  3  1  1  0  0  0
 11 27  1  0  0  0  0
M  END

     RDKit          2D

 58 63  0  0  0  0  0  0  0  0999 V2000
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    0.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    2.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.9420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    8.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.0442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    5.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    7.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    6.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    5.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    5.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    2.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482    3.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895   -0.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -0.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -0.5843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    1.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    0.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5230   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818   -0.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550    1.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.4779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054    0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389    2.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    1.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11  9  1  6
 11 27  1  0
 27 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 17  1  0
 17 18  1  1
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 27  3  1  0
 19 17  1  0
 26  5  1  0
 22 14  1  0
 26 11  1  0
 12 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 27 58  1  6
 23 54  1  1
 24 55  1  1
 25 56  1  0
 26 57  1  1
 18 52  1  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 14 47  1  1
 13 45  1  0
 13 46  1  0
 12 44  1  1
 19 53  1  1
M  END


  Mrv1652309022203262D          

 27 32  0  0  1  0            999 V2000
   -0.0500   -2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295   -0.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3655    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5224    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3387   -0.4042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1132    0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   -0.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2390   -1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6257   -2.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -1.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1501   -1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959   -2.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.8640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6772   -1.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8612   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -0.5278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0924   -1.6251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 24  1  6  0  0  0
 11 26  1  1  0  0  0
  5 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27  3  1  1  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO5/c1-3-22-9-19(2)6-5-12(23)21-11-8-10-4-7-20(26,13(11)18(25)27-10)14(17(21)22)15(24)16(19)21/h10-17,23-24,26H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-,17-,19+,20-,21+/m1/s1

> <INCHI_KEY>
KENJGROHBQKVPH-ODZPGRJLSA-N

> <FORMULA>
C21H31NO5

> <MOLECULAR_WEIGHT>
377.481

> <EXACT_MASS>
377.220223102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
68.92963278922652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,6R,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1^{2,6}.0^{1,11}.0^{3,9}.0^{14,18}]icosan-4-one

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-0.3685218159999976

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.433236107712862

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.771602191800383

> <JCHEM_PKA_STRONGEST_BASIC>
9.489146568305653

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
96.86620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6R,9S,10R,11R,14R,17S,18R,19S)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1^{2,6}.0^{1,11}.0^{3,9}.0^{14,18}]icosan-4-one

> <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      -0.093  -4.586   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.446  -4.532   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.169  -3.173   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.375  -1.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.108  -0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.682   0.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.566   1.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.069   1.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.073   0.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.575   0.777   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.654  -1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.232  -0.754   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.678   0.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.166  -0.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.779  -2.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.570  -3.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.748  -3.424   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.768  -4.964   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.471  -2.068   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.747  -2.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.832  -4.318   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.882  -1.969   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.916  -3.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.131  -2.590   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.608  -2.817   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.428  -0.985   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.906  -3.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   26                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   26   27                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14                                                       
CONECT   23   17   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   11    5                                                  
CONECT   27   23    3   11                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₁NO₅

Average Mass

377.4810 Da

Monoisotopic Mass

377.22022 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@H]1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2

InChI Identifier

InChI=1S/C21H31NO5/c1-3-22-9-19(2)6-5-12(23)21-11-8-10-4-7-20(26,13(11)18(25)27-10)14(17(21)22)15(24)16(19)21/h10-17,23-24,26H,3-9H2,1-2H3/t10-,11-,12+,13-,14+,15-,16-,17-,19+,20-,21+/m1/s1

InChI Key

KENJGROHBQKVPH-ODZPGRJLSA-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
Aconitum heterophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Caprolactone
Azepane
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Polyol
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
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	0.43	ALOGPS
logS	-1.4	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162855054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one (NP0146106)

MOL for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

3D MOL for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

3D SDF for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

3D-SDF for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

PDB for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

3D PDB for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

SMILES for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

INCHI for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

Structure for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)

3D Structure for NP0146106 ((1s,2r,3s,6r,9s,10r,11r,14r,17s,18r,19s)-12-ethyl-9,17,19-trihydroxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.1²,⁶.0¹,¹¹.0³,⁹.0¹⁴,¹⁸]icosan-4-one)