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Showing NP-Card for Orochrine (NP0076934)

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Record Information
Version2.0
Created at2022-04-28 22:06:59 UTC
Updated at2022-04-28 22:06:59 UTC
NP-MRD IDNP0076934
Secondary Accession NumbersNone
Natural Product Identification
Common NameOrochrine
Description Orochrine is found in Aconitum orochryseum .
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0076934 (Orochrine)


  Mrv1652304292200072D          

 25 31  0  0  1  0            999 V2000
    4.1006    1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8976    0.5023    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.1944    0.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4781    0.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0804    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4082    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6523    1.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4329    1.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1476    0.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6137    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    2.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    2.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  1  0  0  0
 19 21  1  1  0  0  0
 16 22  1  6  0  0  0
 13 23  1  1  0  0  0
  7 23  1  0  0  0  0
  2 24  1  6  0  0  0
  1 25  1  6  0  0  0
M  END
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3D MOL for NP0076934 (Orochrine)

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3D SDF for NP0076934 (Orochrine)

  Mrv1652304292200072D          

 25 31  0  0  1  0            999 V2000
    4.1006    1.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8976    0.5023    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.1944    0.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4781    0.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7310    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0804    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    1.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4082    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    2.0386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6523    1.5075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4329    1.0428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1476    0.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6137    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2266    2.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3207    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    2.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8189    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  1  0  0  0
 19 21  1  1  0  0  0
 16 22  1  6  0  0  0
 13 23  1  1  0  0  0
  7 23  1  0  0  0  0
  2 24  1  6  0  0  0
  1 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0076934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[N@@]3(C)[C@@H]4[C@H]5C(=O)[C@H]6C[C@@H]7[C@@]5(CC6=C)C[C@@]3(O)[C@H]1[C@]47C[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H28NO3/c1-10-5-19-8-21(25)17-18(2)6-11(23)7-20(17)13(19)4-12(10)15(24)14(19)16(20)22(21,3)9-18/h11-14,16-17,23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,16+,17+,18-,19+,20-,21+/m0/s1

> <INCHI_KEY>
KDHGYUOFGRMPSD-FENABCNUSA-N

> <FORMULA>
C21H28NO3

> <MOLECULAR_WEIGHT>
342.459

> <EXACT_MASS>
342.206918766

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33380605956442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7S,8R,9S,11S,14R,16R,17R,18R)-3,16-dihydroxy-5,7-dimethyl-12-methylidene-7lambda4-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-one

> <ALOGPS_LOGP>
-1.17

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
103.63389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7S,8R,9S,11S,14R,16R,17R,18R)-3,16-dihydroxy-5,7-dimethyl-12-methylidene-7lambda4-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0076934 (Orochrine)
Download
PDB for NP0076934 (Orochrine)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.654   2.863   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.275   0.938   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.963   1.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.626   1.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231   1.164   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.892  -0.338   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.178   2.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.017   3.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.667   4.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.464   4.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.672   3.342   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.362   3.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.333   3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.818   2.814   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.275   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.609   1.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.612   0.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.419   2.579   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.756   3.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.065   4.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.624   5.225   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.862   0.420   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.383   3.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.679  -0.482   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.788   3.905   0.000  0.00  0.00           O+0
CONECT    1    2   12   15   25                                             
CONECT    2    1    3   17   24                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4   12   13                                             
CONECT   12   11    1                                                       
CONECT   13   11   14   23                                                  
CONECT   14   13    3   15   20                                             
CONECT   15   14    1   16                                                  
CONECT   16   15   17   18   22                                             
CONECT   17   16    2                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   13    7                                                       
CONECT   24    2                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   62    0
END

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3D PDB for NP0076934 (Orochrine)
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SMILES for NP0076934 (Orochrine)
C[C@]12C[N@@]3(C)[C@@H]4[C@H]5C(=O)[C@H]6C[C@@H]7[C@@]5(CC6=C)C[C@@]3(O)[C@H]1[C@]47C[C@@H](O)C2
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INCHI for NP0076934 (Orochrine)
InChI=1S/C21H28NO3/c1-10-5-19-8-21(25)17-18(2)6-11(23)7-20(17)13(19)4-12(10)15(24)14(19)16(20)22(21,3)9-18/h11-14,16-17,23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,16+,17+,18-,19+,20-,21+/m0/s1
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SynonymsNot Available
Chemical FormulaC21H28NO3
Average Mass342.4590 Da
Monoisotopic Mass342.20692 Da
IUPAC Name(1R,3S,5R,7S,8R,9S,11S,14R,16R,17R,18R)-3,16-dihydroxy-5,7-dimethyl-12-methylidene-7lambda4-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-one
Traditional Name(1R,3S,5R,7S,8R,9S,11S,14R,16R,17R,18R)-3,16-dihydroxy-5,7-dimethyl-12-methylidene-7lambda4-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-10-one
CAS Registry NumberNot Available
SMILES
C[C@]12C[N@@]3(C)[C@@H]4[C@H]5C(=O)[C@H]6C[C@@H]7[C@@]5(CC6=C)C[C@@]3(O)[C@H]1[C@]47C[C@@H](O)C2
InChI Identifier
InChI=1S/C21H28NO3/c1-10-5-19-8-21(25)17-18(2)6-11(23)7-20(17)13(19)4-12(10)15(24)14(19)16(20)22(21,3)9-18/h11-14,16-17,23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,16+,17+,18-,19+,20-,21+/m0/s1
InChI KeyKDHGYUOFGRMPSD-FENABCNUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aconitum orochryseumPlant
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logS-3.2ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity103.63 m³·mol⁻¹ChemAxon
Polarizability37.33 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available