NP-MRD: Showing NP-Card for isosalviamine C (NP0031775)

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Record Information

Version

2.0

Created at

2021-06-19 22:45:45 UTC

Updated at

2021-06-30 00:00:34 UTC

NP-MRD ID

NP0031775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isosalviamine C

Provided By

JEOL Database JEOL Logo

Description

Methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]Icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl}propanoate belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. isosalviamine C is found in Salvia Yunnanensis. isosalviamine C was first documented in 2006 (Lin, F. -W., et al.). Based on a literature review very few articles have been published on methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]Icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl}propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100453D          

 47 51  0  0  0  0            999 V2000
    3.8759   -2.5522    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7734    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7722    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7931    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.0587   -0.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8572   -0.7842   -1.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6436   -0.2338   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.7396    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.1878    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.1939   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.9629   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.2850   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    3.3907   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.6796   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1591   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.5860    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    2.4195    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.4440    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.6257    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6663    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.4946    3.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4566    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.2943    5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.5989    4.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.8033    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.8680    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.6965    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2817    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.5249    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.6267    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -3.3864    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.4937   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8030   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.0051   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.0202   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8879   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    4.6262   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.7522   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    5.1022   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    2.5020    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.8465    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.2600    5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -2.1313    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -0.3810    6.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -3.3379    5.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -3.6896    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.0790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
 28 27  1  0  0  0  0
 25 24  2  0  0  0  0
 22 23  1  0  0  0  0
 28 18  1  0  0  0  0
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 18 17  2  0  0  0  0
 12 10  2  0  0  0  0
  9 10  1  0  0  0  0
 22 21  2  0  0  0  0
  2  1  1  0  0  0  0
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  3  4  2  0  0  0  0
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  3  2  1  0  0  0  0
 17 16  1  0  0  0  0
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 15 13  2  0  0  0  0
 13 12  1  0  0  0  0
 11  7  1  0  0  0  0
 20 19  2  0  0  0  0
 13 14  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
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 26 47  1  0  0  0  0
 20 41  1  0  0  0  0
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 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 15 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.8759   -2.5522    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7734    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7722    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7931    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.0587   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.7842   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.2338   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.7396    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.1878    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.1939   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.9629   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.2850   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    3.3907   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.6796   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1591   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.5860    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    2.4195    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.4440    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.6257    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6663    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.4946    3.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4566    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.2943    5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.5989    4.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.8033    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.8680    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.6965    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2817    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.5249    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.6267    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -3.3864    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.4937   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8030   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.0051   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.0202   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8879   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    4.6262   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.7522   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    5.1022   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    2.5020    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.8465    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1080   -2.1313    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -0.3810    6.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1817   -2.0790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 28 27  1  0
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 27 21  1  0
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 21 20  1  0
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M  END


  Mrv1652306202100453D          

 47 51  0  0  0  0            999 V2000
    3.8759   -2.5522    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7734    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7722    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7931    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.0587   -0.3675 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8572   -0.7842   -1.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6436   -0.2338   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.7396    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6245    3.3907   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.6796   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1591   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.5860    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3598    0.6663    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0685   -2.5989    4.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.8033    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1552    0.2817    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.5249    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.6267    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -3.3864    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3143    2.8879   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    4.6262   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.7522   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9753   -1.2600    5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -2.1313    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -0.3810    6.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -3.3379    5.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -3.6896    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.0790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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  3  4  2  0  0  0  0
 27 21  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  1  0  0  0  0
  3  2  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  2  0  0  0  0
 13 12  1  0  0  0  0
 11  7  1  0  0  0  0
 20 19  2  0  0  0  0
 13 14  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 25 46  1  0  0  0  0
 24 45  1  0  0  0  0
 26 47  1  0  0  0  0
 20 41  1  0  0  0  0
 19 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 15 39  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C2=C3OC(=NC3=C3C(C([H])=C([H])C4=C(C([H])=C([H])C([H])=C34)C([H])([H])[H])=C2O1)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H19NO4/c1-12-5-4-6-15-14(12)7-8-16-20(15)21-23(19-13(2)11-27-22(16)19)28-17(24-21)9-10-18(25)26-3/h4-8,11H,9-10H2,1-3H3

> <INCHI_KEY>
GPXRNFPBXPTCPZ-UHFFFAOYSA-N

> <FORMULA>
C23H19NO4

> <MOLECULAR_WEIGHT>
373.408

> <EXACT_MASS>
373.131408096

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23709823381686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0^{2,6}.0^{7,11}.0^{13,18}]icosa-1,4,6,9,11,13,15,17,19-nonaen-9-yl}propanoate

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.578606633

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7061743230346175

> <JCHEM_POLAR_SURFACE_AREA>
65.47

> <JCHEM_REFRACTIVITY>
104.6501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0^{2,6}.0^{7,11}.0^{13,18}]icosa-1,4,6,9,11,13,15,17,19-nonaen-9-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.8759   -2.5522    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7734    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7722    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7931    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.0587   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.7842   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.2338   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.7396    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.1878    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.1939   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.9629   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.2850   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    3.3907   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.6796   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1591   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.5860    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    2.4195    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.4440    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.6257    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6663    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.4946    3.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4566    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.2943    5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.5989    4.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.8033    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.8680    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.6965    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2817    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.5249    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.6267    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -3.3864    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.4937   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8030   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.0051   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.0202   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8879   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    4.6262   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.7522   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    5.1022   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    2.5020    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.8465    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.2600    5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -2.1313    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -0.3810    6.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -3.3379    5.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -3.6896    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.0790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 28 27  1  0
 25 24  2  0
 22 23  1  0
 28 18  1  0
 24 22  1  0
 28  9  2  0
 18 17  2  0
 12 10  2  0
  9 10  1  0
 22 21  2  0
  2  1  1  0
 27 26  2  0
 26 25  1  0
  5  3  1  0
 10 11  1  0
  7  8  2  0
  8  9  1  0
  7  6  1  0
 12 17  1  0
  3  4  2  0
 27 21  1  0
  6  5  1  0
 21 20  1  0
  3  2  1  0
 17 16  1  0
 16 15  1  0
 15 13  2  0
 13 12  1  0
 11  7  1  0
 20 19  2  0
 13 14  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 46  1  0
 24 45  1  0
 26 47  1  0
 20 41  1  0
 19 40  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.876  -2.552   3.231  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.488  -2.773   1.875  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.850  -1.772   1.027  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.518  -0.793   1.332  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.352  -2.059  -0.368  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.857  -0.784  -1.041  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.644  -0.234  -0.381  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.940  -0.740   0.619  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.058   0.188   0.835  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.128   1.194  -0.091  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.175   0.963  -0.865  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.682   2.285  -0.177  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.625   3.391  -1.060  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.338   3.680  -2.146  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.708   4.159  -0.657  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.385   3.586   0.387  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.740   2.420   0.682  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.006   1.444   1.662  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.092   1.626   2.514  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.360   0.666   3.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.569  -0.495   3.651  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.868  -1.457   4.658  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.036  -1.294   5.599  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.068  -2.599   4.802  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.982  -2.803   3.968  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.682  -1.868   2.980  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.451  -0.697   2.785  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.155   0.282   1.767  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.967  -2.525   3.316  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.433  -1.627   3.612  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.502  -3.386   3.831  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.182  -2.494  -0.934  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.547  -2.803  -0.328  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.615  -1.005  -2.087  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.643  -0.020  -1.045  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.314   2.888  -2.902  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.102   4.626  -2.643  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.355   3.752  -1.749  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.115   5.102  -0.997  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.731   2.502   2.432  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.217   0.847   4.133  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.975  -1.260   5.038  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.108  -2.131   6.302  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.923  -0.381   6.192  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.291  -3.338   5.569  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.363  -3.690   4.081  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.182  -2.079   2.355  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32   33                                             
CONECT    6    7    5   34   35                                             
CONECT    7    8    6   11                                                  
CONECT    8    7    9                                                       
CONECT    9   28   10    8                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10    7                                                       
CONECT   12   10   17   13                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   36   37   38                                             
CONECT   15   16   13   39                                                  
CONECT   16   17   15                                                       
CONECT   17   18   12   16                                                  
CONECT   18   19   28   17                                                  
CONECT   19   18   20   40                                                  
CONECT   20   21   19   41                                                  
CONECT   21   22   27   20                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22   42   43   44                                             
CONECT   24   25   22   45                                                  
CONECT   25   24   26   46                                                  
CONECT   26   27   25   47                                                  
CONECT   27   28   26   21                                                  
CONECT   28   27   18    9                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
    3.8759   -2.5522    3.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7734    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7722    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182   -0.7931    1.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -2.0587   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.7842   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.2338   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.7396    0.6185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.1878    0.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    1.1939   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.9629   -0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.2850   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    3.3907   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    3.6796   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    4.1591   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.5860    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    2.4195    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.4440    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924    1.6257    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    0.6663    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.4946    3.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.4566    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.2943    5.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685   -2.5989    4.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -2.8033    3.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.8680    2.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -0.6965    2.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    0.2817    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -2.5249    3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.6267    3.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017   -3.3864    3.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -2.4937   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -2.8030   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154   -1.0051   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -0.0202   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    2.8879   -2.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    4.6262   -2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.7522   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148    5.1022   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    2.5020    2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.8465    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -1.2600    5.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080   -2.1313    6.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -0.3810    6.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -3.3379    5.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -3.6896    4.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -2.0790    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 28 27  1  0
 25 24  2  0
 22 23  1  0
 28 18  1  0
 24 22  1  0
 28  9  2  0
 18 17  2  0
 12 10  2  0
  9 10  1  0
 22 21  2  0
  2  1  1  0
 27 26  2  0
 26 25  1  0
  5  3  1  0
 10 11  1  0
  7  8  2  0
  8  9  1  0
  7  6  1  0
 12 17  1  0
  3  4  2  0
 27 21  1  0
  6  5  1  0
 21 20  1  0
  3  2  1  0
 17 16  1  0
 16 15  1  0
 15 13  2  0
 13 12  1  0
 11  7  1  0
 20 19  2  0
 13 14  1  0
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 46  1  0
 24 45  1  0
 26 47  1  0
 20 41  1  0
 19 40  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 15 39  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0,.0,.0,]icosa-1(12),2(6),4,7(11),9,13,15,17,19-nonaen-9-yl}propanoic acid	Generator

Chemical Formula

C₂₃H₁₉NO₄

Average Mass

373.4080 Da

Monoisotopic Mass

373.13141 Da

IUPAC Name

methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0^{2,6}.0^{7,11}.0^{13,18}]icosa-1,4,6,9,11,13,15,17,19-nonaen-9-yl}propanoate

Traditional Name

methyl 3-{5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0^{2,6}.0^{7,11}.0^{13,18}]icosa-1,4,6,9,11,13,15,17,19-nonaen-9-yl}propanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C2=C3OC(=NC3=C3C(C([H])=C([H])C4=C(C([H])=C([H])C([H])=C34)C([H])([H])[H])=C2O1)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H19NO4/c1-12-5-4-6-15-14(12)7-8-16-20(15)21-23(19-13(2)11-27-22(16)19)28-17(24-21)9-10-18(25)26-3/h4-8,11H,9-10H2,1-3H3

InChI Key

GPXRNFPBXPTCPZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salvia Yunnanensis	JEOL database	Lin, F. -W., et al, J. Nat. Prod. 69, 93 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthofuran
Naphthalene
Benzofuran
Benzoxazole
Fatty acid ester
Fatty acyl
Azole
Heteroaromatic compound
Furan
Methyl ester
Oxazole
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

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	5.53	ALOGPS
logP	4.58	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.65 m³·mol⁻¹	ChemAxon
Polarizability	41.24 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

9878202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11703479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, F. -W., et al. (2006). Lin, F. -W., et al, J. Nat. Prod. 69, 93 (2006) . J. Nat. Prod..

Showing NP-Card for isosalviamine C (NP0031775)

MOL for NP0031775 (isosalviamine C)

3D MOL for NP0031775 (isosalviamine C)

3D SDF for NP0031775 (isosalviamine C)

3D-SDF for NP0031775 (isosalviamine C)

PDB for NP0031775 (isosalviamine C)

3D PDB for NP0031775 (isosalviamine C)

SMILES for NP0031775 (isosalviamine C)

INCHI for NP0031775 (isosalviamine C)

Structure for NP0031775 (isosalviamine C)

3D Structure for NP0031775 (isosalviamine C)