NP-MRD: Showing NP-Card for 10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one (NP0240215)

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Record Information

Version

2.0

Created at

2022-09-06 23:58:02 UTC

Updated at

2022-09-06 23:58:02 UTC

NP-MRD ID

NP0240215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one

Description

10-Hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-19-one 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. 10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one is found in Spiraea japonica. 10-Hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]Nonadecan-19-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 54  0  0  0  0  0  0  0  0999 V2000
    4.9682   -0.2949   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -0.2735   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.2823   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    0.4343   -0.7804 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5772    1.2255   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.3127   -1.2161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3914   -0.0847   -0.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4578   -0.5438    0.1485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0812   -1.5428    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -1.9787    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -0.7670    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.3102   -0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6887    0.8090   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.5124    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.7960    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    0.7761    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3192    1.0556    0.5961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1974    0.3979    1.6339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4439   -0.0086    2.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.8164    1.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7615   -1.6437    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -2.8207    0.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -0.9479   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4699    0.1131   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693   -0.7063    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    1.2004   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.5020   -2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    0.6940   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    2.2144   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.8970   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.7134   -1.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -1.0549    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.4342    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.6522    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -2.5007   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.4318    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -1.1426   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    1.8203   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851    0.0969   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6915    0.8254   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    1.1918    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    2.3866    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.7205    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    2.1386    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    1.1269    1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.4077    3.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -1.3833    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -1.5013   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15  6  1  0
  6  5  1  0
  4  5  1  6
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 16  1  0
 16  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
  8  7  1  0
  8 23  1  0
 23 21  1  0
 21 22  2  0
 11 12  1  0
  7 12  1  0
 16 15  1  0
  7  6  1  0
 17  4  1  0
 23  4  1  0
 21 20  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
  6 30  1  6
  5 28  1  0
  5 29  1  0
  3 26  1  0
  3 27  1  0
  1 24  1  0
  1 25  1  0
 20 47  1  1
 18 45  1  1
 19 46  1  0
 17 44  1  6
 16 43  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
  7 31  1  6
 23 48  1  6
M  END


  Mrv1533004171503322D          

 23 29  0  0  0  0            999 V2000
   -1.5744   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -2.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -0.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7664   -0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7701    0.6500    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  6 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 15 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CN3C4CC56CC(=C)C7C(O)C5C3C(CCC1)(C24)C6C7=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO2/c1-9-6-19-7-10-15-18(2)4-3-5-20(15)16(19)14(23)11(9)13(22)12(19)17(20)21(10)8-18/h10-13,15-17,22H,1,3-8H2,2H3

> <INCHI_KEY>
KDLHFMQCQFBHRZ-UHFFFAOYSA-N

> <FORMULA>
C20H25NO2

> <MOLECULAR_WEIGHT>
311.425

> <EXACT_MASS>
311.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48105003230756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.141832373666667

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.438687470801238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.95771290015685

> <JCHEM_PKA_STRONGEST_BASIC>
8.820191441411975

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
85.91159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -2.939  -1.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.399  -1.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.233  -4.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.143  -3.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.499  -1.614   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.586  -2.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.249  -1.993   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.710  -2.538   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.017  -4.047   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.817  -1.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.010   0.052   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.389   0.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   0.853   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.195   0.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.854   1.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.406   0.244   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.172  -0.801   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.143  -1.708   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -1.431  -0.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.078  -0.878   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.775  -0.275   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.171   1.213   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18   21                                             
CONECT    7    6    8   19                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    2    6                                                  
CONECT   19   17    7   20                                                  
CONECT   20   19    2                                                       
CONECT   21   15    6   22                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₂

Average Mass

311.4250 Da

Monoisotopic Mass

311.18853 Da

IUPAC Name

10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one

Traditional Name

10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one

CAS Registry Number

Not Available

SMILES

CC12CN3C4CC56CC(=C)C7C(O)C5C3C(CCC1)(C24)C6C7=O

InChI Identifier

InChI=1S/C20H25NO2/c1-9-6-19-7-10-15-18(2)4-3-5-20(15)16(19)14(23)11(9)13(22)12(19)17(20)21(10)8-18/h10-13,15-17,22H,1,3-8H2,2H3

InChI Key

KDLHFMQCQFBHRZ-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
Spiraea japonica	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
Isoquinolone
Azaspirodecane
Quinolizidine
Indole or derivatives
Indolizidine
Isoindoline
Alkaloid or derivatives
Isoindole or derivatives
Azepane
N-alkylpyrrolidine
Piperidine
Cyclic alcohol
Pyrrolidine
Tertiary amine
Secondary alcohol
Ketone
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
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	0.9	ALOGPS
logP	1.14	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	85.91 m³·mol⁻¹	ChemAxon
Polarizability	34.48 Å³	ChemAxon
Number of Rings	7	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

13945193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one (NP0240215)

MOL for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

3D MOL for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

3D SDF for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

3D-SDF for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

PDB for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

3D PDB for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

SMILES for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

INCHI for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

Structure for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)

3D Structure for NP0240215 (10-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-19-one)