NP-MRD: Showing NP-Card for 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol (NP0324458)

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Record Information

Version

2.0

Created at

2022-09-12 04:32:58 UTC

Updated at

2022-09-12 04:32:59 UTC

NP-MRD ID

NP0324458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol

Description

13-(2-Hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadecane-6,8-diol belongs to the class of organic compounds known as isoatisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the pentacyclic isoatisine skeleton. 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol is found in Consolida ambigua. 13-(2-Hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]Nonadecane-6,8-diol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514402D          

 26 30  0  0  0  0            999 V2000
    6.6918   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -1.2413    0.0000 O   0  0  0  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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
    5.1522   -0.1793   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -0.0472   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    0.8715   -1.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9046    2.1071   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.6281    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3020    0.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1928   -0.0413    1.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3998    1.0015    2.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.2699    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.7219    0.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0287   -1.5840    0.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4731   -2.0309    1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.8229   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.6624   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -1.2451   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.2123   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5103    0.8444   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    0.6402   -0.1578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    1.6393   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    2.9229    0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    3.9256    0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228   -0.6972   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.4607   -0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7938    0.1665   -1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -0.7445    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5171   -1.0724    1.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    0.3463   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287   -0.8540    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    1.0949   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    2.8464   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    2.5657   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    1.5195    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    2.3337    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -0.3032    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.0667    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911   -1.5642    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252   -2.0234    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    0.1778    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -3.0977    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -1.9798    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.3577    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -3.0351   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -3.7174    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -3.1097   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -3.2724   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -1.2047   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.1051   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    1.8295   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.8412   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.8741   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017    1.3243    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065    2.7985    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    3.3173   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215    4.1061   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.6505    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.1586   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    1.5726   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.9021   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.5806   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -1.6713   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -0.3668    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 16 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  5  1  1
  5  4  1  0
  4  3  1  0
  3 24  1  0
 24 23  1  0
  3  2  1  0
  2  1  2  3
  2 25  1  0
 25 26  1  0
 22 11  1  0
 23  6  1  0
 10 11  1  0
 25  6  1  0
 23 16  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 10 38  1  1
  9 36  1  0
  9 37  1  0
  7 34  1  1
  8 35  1  0
  5 32  1  0
  5 33  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  6
 24 58  1  0
 24 59  1  0
 23 57  1  6
  1 27  1  0
  1 28  1  0
 25 60  1  6
 26 61  1  0
M  END


  Mrv1533004231514402D          

 26 30  0  0  0  0            999 V2000
    6.6918   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   -0.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -1.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -2.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -3.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -1.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -1.2413    0.0000 O   0  0  0  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  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC3(CN(CCO)C1)C2CC(O)C12CCC(CC31)C(=C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3

> <INCHI_KEY>
LAGBIQKFHSDYJZ-UHFFFAOYSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.526

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.43703116358901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2861027690000006

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.745719182856998

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.942885912487192

> <JCHEM_PKA_STRONGEST_BASIC>
9.557566962861285

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
101.83059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      12.491  -2.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.200  -1.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.481   0.116   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.608   1.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.094   1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.825   0.794   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.544  -0.721   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.771  -2.242   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.578  -3.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.277  -4.653   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.438  -5.945   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.931  -2.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.238  -0.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.330  -1.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.790  -2.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.337  -3.473   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.559  -0.965   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.424  -0.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.570   1.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.626   2.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.379   2.118   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.242   0.623   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.992   0.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.454   0.462   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.775  -0.997   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.982  -2.317   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   13                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13   22                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8    2                                                       
CONECT   13    6    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   25                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21    6   17                                                  
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₅NO₃

Average Mass

361.5260 Da

Monoisotopic Mass

361.26169 Da

IUPAC Name

13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol

Traditional Name

13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol

CAS Registry Number

Not Available

SMILES

CC12CCCC3(CN(CCO)C1)C2CC(O)C12CCC(CC31)C(=C)C2O

InChI Identifier

InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3

InChI Key

LAGBIQKFHSDYJZ-UHFFFAOYSA-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
Consolida ambigua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoatisine-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the pentacyclic isoatisine skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isoatisine-type diterpenoid alkaloids

Alternative Parents

Substituents

Isoatisine-type diterpenoid alkaloid
Alkaloid or derivatives
Piperidine
Cyclic alcohol
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Alkanolamine
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Alcohol
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	1.44	ALOGPS
logP	1.29	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	63.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.83 m³·mol⁻¹	ChemAxon
Polarizability	41.44 Å³	ChemAxon
Number of Rings	5	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

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

14604134

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol (NP0324458)

MOL for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

3D MOL for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

3D SDF for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

3D-SDF for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

PDB for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

3D PDB for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

SMILES for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

INCHI for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

Structure for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)

3D Structure for NP0324458 (13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.2⁴,⁷.0¹,¹⁰.0²,⁷]nonadecane-6,8-diol)