NP-MRD: Showing NP-Card for 14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol (NP0228674)

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Record Information

Version

2.0

Created at

2022-09-06 08:24:53 UTC

Updated at

2022-09-06 08:24:53 UTC

NP-MRD ID

NP0228674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol

Description

Oripavine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Oripavine is a very strong basic compound (based on its pKa). The simple bridged oripavine parent compound 6,14-Endoethenotetrahydrooripavine is already 40 times the potency of morphine, but adding a branched tertiary alcohol substituent on the C7 position results in a wide range of highly potent compounds. Outside of the human body, oripavine has been detected, but not quantified in, several different foods, such as radish, cocoa beans, black radish, alpine sweetvetchs, and rocket salad. This could make oripavine a potential biomarker for the consumption of these foods. Replacing the N-methyl group with cyclopropylmethyl results in opioid antagonists such as diprenorphine (M5050, which is used as an antidote to reverse the effects of etorphine, M99), and partial agonists such as buprenorphine, which is widely used in the treatment of opioid addiction. Due to its use in manufacture of strong opioids, oripavine is a controlled substance in some jurisdictions. Oripavine possesses an analgesic potency comparable to morphine; however, it is not clinically useful due to severe toxicity and low therapeutic index. It is the parent compound from which a series of semi-synthetic opioids are derived, which includes the compounds etorphine and buprenorphine. On September 24, 2007, the Drug Enforcement Administration formally added oripavine to Schedule II.Under the Controlled Substances Act 1970, oripavine has an ACSCN of 9330 and a 2013 manufacturing quota of 22,750 kg (50,160 lb). Oripavine has a potential for dependence which is significantly greater than that of thebaine but slightly less than that of morphine. Oripavine is an opiate and the major metabolite of thebaine. Of much greater relevance are the properties of the orvinols, a large family of semi-synthetic oripavine derivatives classically synthesized by the Diels-Alder reaction of thebaine with an appropriate dienophile followed by 3-O-demethylation to the corresponding bridged oripavine. This molecule is biosynthetically related to the morphinane derivatives metabolism, where thebaine and morphine are implicated. These compounds were developed by the group led by K. W. Bentley in the 1960s, and these Bentley compounds represent the first series of "super-potent" μ-opioid agonists, with some compounds in the series being over 10,000 times the potency of morphine as an analgesic. 14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol is found in Papaver orientale. On March 14, 2007, the United Nations Commission on Narcotic Drugs formally decided to accept these recommendations, and placed oripavine in the Schedule I.Until recently, oripavine was a Schedule II drug in the United States by default as a thebaine derivative, although it was not explicitly listed.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.5478   -0.2726    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.2933    0.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.0699    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -1.9777    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.8647    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -0.9022    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -0.5850    0.9305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3355    0.8627    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.7284    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5351    3.0793   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879    3.8165   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    3.1925   -0.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.9027   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    1.8526   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593    1.2521   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -0.1566    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1491   -0.9051   -1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -1.7044   -1.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -1.2791   -0.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -2.4529    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -0.0169    0.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9738    0.8599   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -0.6550    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    0.5940    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802    0.1205   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -2.8062    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -2.5603    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.0081    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666    1.2848    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    0.9242    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    3.5648    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099    4.8517   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    3.4196   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -0.1408   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -1.5401   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -2.7643   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -1.8195   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -2.2456    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -3.2135    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -2.8786   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.8061    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
 15 14  1  0
 14 22  1  0
 22 21  1  0
 21 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 21  3  1  0
 16  6  1  0
 19  7  1  0
 10  9  1  0
 16 15  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  1
  8 29  1  0
  8 30  1  0
 21 41  1  1
 17 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 13 33  1  0
 11 32  1  0
 10 31  1  0
M  END


  Mrv0541 02241217052D          

 22 26  0  0  0  0            999 V2000
    2.0717   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    1.7726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717   -1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -1.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881   -2.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3

> <INCHI_KEY>
ZKLXUUYLEHCAMF-UHFFFAOYSA-N

> <FORMULA>
C18H19NO3

> <MOLECULAR_WEIGHT>
297.3484

> <EXACT_MASS>
297.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.581686755287695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.25233371155375

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3558880695985085

> <JCHEM_PKA_STRONGEST_BASIC>
11.091087068778185

> <JCHEM_POLAR_SURFACE_AREA>
41.93000000000001

> <JCHEM_REFRACTIVITY>
86.17739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.867  -2.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.867  -0.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.511  -0.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.272   1.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.837   1.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.518   0.997   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.272   1.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.229   0.039   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.671  -1.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.156  -1.714   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.279  -2.910   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.156  -2.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.236  -0.917   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.279  -0.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.996   0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.235   2.591   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.199   3.309   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.518   4.744   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.867  -2.431   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.628  -3.946   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.511  -3.229   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.591  -4.744   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13    3   12   14                                                  
CONECT   14    6   10   13   15                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    5   16   18                                                  
CONECT   18   17                                                            
CONECT   19    9   20                                                       
CONECT   20   19                                                            
CONECT   21    1   12   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

View in JSmol

Synonyms

Value	Source
6,7,8,14-Tetradehydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol	HMDB

Chemical Formula

C₁₈H₁₉NO₃

Average Mass

297.3484 Da

Monoisotopic Mass

297.13649 Da

IUPAC Name

14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

Traditional Name

14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(O)C=C4

InChI Identifier

InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3

InChI Key

ZKLXUUYLEHCAMF-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
Papaver orientale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic 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	2.58	ALOGPS
logP	1.25	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	11.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.18 m³·mol⁻¹	ChemAxon
Polarizability	31.58 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

HMDB0030251

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002075

KNApSAcK ID

C00028775

Chemspider ID

544349

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oripavine

METLIN ID

Not Available

PubChem Compound

626667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol (NP0228674)

MOL for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

3D MOL for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

3D SDF for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

3D-SDF for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

PDB for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

3D PDB for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

SMILES for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

INCHI for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

Structure for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)

3D Structure for NP0228674 (14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-10-ol)