NP-MRD: Showing NP-Card for 7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol (NP0231249)

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Record Information

Version

2.0

Created at

2022-09-06 12:01:08 UTC

Updated at

2022-09-06 12:01:08 UTC

NP-MRD ID

NP0231249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol

Description

7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-2,11,14-triol belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12. 7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol is found in Aconitum barbatum. 7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]Nonadecane-2,11,14-triol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509352D          

 26 31  0  0  0  0            999 V2000
    5.5518    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -2.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.1085    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
  5  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.3845   -0.7489    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221   -0.4205    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.7483   -0.5130 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4099    0.5651   -1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.6014   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749    0.7640    0.1652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1852    1.4441    0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5488    0.6975    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.6627    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2855   -0.8831    0.8775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7397   -1.0542    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -2.1923    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -2.0607   -1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -1.4668   -1.4904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0228   -2.5387   -1.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.5386   -0.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7661    0.9470   -0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0570    1.2821   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    2.2342   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    3.3972   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    0.2455    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.3365   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0250   -1.4431   -0.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7988   -2.3668    0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    0.3399    1.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7104    1.5108    1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2372   -1.3065    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -0.5131    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.3833   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.3781   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    0.9503   -1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382    2.2968    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    2.0958   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    2.5080    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    1.2597    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.7169    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.4895    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -1.3857    2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680   -1.9427    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399   -0.1878    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -2.9565    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -2.4825    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616   -3.1227   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.5722   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.9842   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.3357   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    1.2685   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    1.7142   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    2.5508   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    4.1925   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    3.1439   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799    3.8242   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -0.0917   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.7243    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.0448   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.0174   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -2.3165    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784   -0.3111    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.1627    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 21  1  0
 21 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 14  1  6
 16 17  1  0
 17  7  1  0
  7  8  1  0
  8  9  1  0
  7  6  1  0
  6  5  1  6
  5  4  1  0
  4  3  1  0
  3 23  1  0
 23 24  1  0
 23 22  1  0
  3  2  1  0
  2  1  2  3
  2 25  1  0
 25 26  1  0
 17 18  1  0
 22  6  1  0
  9 10  1  0
 25  6  1  0
  9 16  1  0
 22 16  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 19 48  1  0
 19 49  1  0
 21 53  1  0
 21 54  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  6
 15 46  1  0
 17 47  1  6
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  1
  5 32  1  0
  5 33  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  6
 23 56  1  6
 24 57  1  0
 22 55  1  6
  1 27  1  0
  1 28  1  0
 25 58  1  1
 26 59  1  0
M  END


  Mrv1533004251509352D          

 26 31  0  0  0  0            999 V2000
    5.5518    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    0.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -0.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7100   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3095   -2.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.1085    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
  5  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(C)CCC(O)C34C1C(CC23)C12CCC(C(O)C41)C(=C)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3

> <INCHI_KEY>
DHFGSUNKOXDUNF-UHFFFAOYSA-N

> <FORMULA>
C22H33NO3

> <MOLECULAR_WEIGHT>
359.51

> <EXACT_MASS>
359.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.81329198145323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
0.6088400170000015

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.463016573148703

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.90310325322503

> <JCHEM_PKA_STRONGEST_BASIC>
9.726380531042814

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
99.61160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.363   3.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.610   2.569   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.396   1.245   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      11.958   1.081   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.447  -0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.859   0.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.226  -1.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.525  -3.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.948  -3.355   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.360  -4.779   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.863  -2.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.012  -1.128   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.338  -1.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.173  -0.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.776  -0.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.100  -1.404   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.977  -0.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.150  -2.163   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.872  -3.703   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.427  -4.042   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.044  -5.453   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.245  -2.649   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.495  -2.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.010  -3.321   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.284  -1.509   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.469  -0.203   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15   22                                             
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    3   11                                                  
CONECT   16   14   17   22   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   11   16                                                  
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₃NO₃

Average Mass

359.5100 Da

Monoisotopic Mass

359.24604 Da

IUPAC Name

7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol

Traditional Name

7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol

CAS Registry Number

Not Available

SMILES

CCN1CC2(C)CCC(O)C34C1C(CC23)C12CCC(C(O)C41)C(=C)C2O

InChI Identifier

InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3

InChI Key

DHFGSUNKOXDUNF-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
Aconitum barbatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as atisane diterpenoids. These are diterpenoids with a structure based on the atisane skeleton, which is a tetracyclic compound containing the [2,2,2]bicyc1ic ring system with the C15-C16 bridge attached at C12.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Atisane diterpenoids

Alternative Parents

Substituents

Atisane diterpenoid
Alkaloid or derivatives
Azepane
Piperidine
Cyclic alcohol
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Polyol
Organoheterocyclic compound
Azacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	1.11	ALOGPS
logP	0.61	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	9.73	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	1	ChemAxon
Refractivity	99.61 m³·mol⁻¹	ChemAxon
Polarizability	40.81 Å³	ChemAxon
Number of Rings	6	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

73189519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol (NP0231249)

MOL for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

3D MOL for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

3D SDF for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

3D-SDF for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

PDB for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

3D PDB for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

SMILES for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

INCHI for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

Structure for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)

3D Structure for NP0231249 (7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.2¹⁰,¹³.0¹,⁸.0⁵,¹⁶.0¹⁰,¹⁵]nonadecane-2,11,14-triol)