NP-MRD: Showing NP-Card for methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate (NP0307584)

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Record Information

Version

2.0

Created at

2022-09-11 00:48:20 UTC

Updated at

2022-09-11 00:48:20 UTC

NP-MRD ID

NP0307584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate

Description

Methyl 3-[(5R)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]Icosa-1(12),2(6),7(11),9,13,15,17,19-octaen-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. methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate is found in Salvia yunnanensis. Based on a literature review very few articles have been published on methyl 3-[(5R)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]Icosa-1(12),2(6),7(11),9,13,15,17,19-octaen-9-yl]propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202482D          

 28 32  0  0  1  0            999 V2000
    4.2284   -7.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -7.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -6.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -3.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
  9 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    7.0238   -2.0213    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556   -1.3977    0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.0154    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    0.6874    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    0.6185    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2289   -0.4799    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8404    0.0297    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -0.7625    0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    0.0191    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1789    1.3158    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    1.2861    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.3914    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    2.1667    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8583   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8549    0.6651   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347   -0.6188   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -1.7027   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -2.9662   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728   -3.1492   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -4.0795   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -3.8895   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2710   -2.6336   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -1.5350   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.2350   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    3.3901   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    4.4035   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    3.8738    0.1924 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7926    4.2934   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0423   -2.9386   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.3430    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -2.4125    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    1.3167   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156    1.2171    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.1815    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -1.0455   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101    1.5140   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -0.7879   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409   -4.2199   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -2.8332   -1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -2.5982    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -5.0472   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -4.7885   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.5472   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    4.4748   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    5.3690    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    4.2137    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8044    5.3742   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    3.7119   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    4.0389    0.1459 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 24  2  0
 24 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 13  2  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 12  1  0
 12 10  2  0
 10 11  1  0
 11  7  1  0
 10  9  1  0
 23 24  1  0
 12 13  1  0
 23 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
 15 36  1  0
 16 37  1  0
 19 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  1
 28 47  1  0
 28 48  1  0
 28 49  1  0
M  END


  Mrv1652309112202482D          

 28 32  0  0  1  0            999 V2000
    4.2284   -7.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -7.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -6.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687   -5.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -4.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6258   -3.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
  9 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=NC2=C3C(C=CC4=C(C)C=CC=C34)=C3OC[C@H](C)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21NO4/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/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1

> <INCHI_KEY>
UZHLEQHVXZSVAX-ZDUSSCGKSA-N

> <FORMULA>
C23H21NO4

> <MOLECULAR_WEIGHT>
375.424

> <EXACT_MASS>
375.14705816

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.307831833892834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.15325191

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03742011469101192

> <JCHEM_POLAR_SURFACE_AREA>
61.56

> <JCHEM_REFRACTIVITY>
105.0122

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.893 -14.605   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.622 -13.089   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.799 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.248 -12.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.528 -10.580   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.706  -9.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.434  -8.072   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.502  -6.961   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.049  -7.400   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.574  -2.304   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   27                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   14    9                                                  
CONECT   25   13   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   12   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₃H₂₁NO₄

Average Mass

375.4240 Da

Monoisotopic Mass

375.14706 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1=NC2=C3C(C=CC4=C(C)C=CC=C34)=C3OC[C@H](C)C3=C2O1

InChI Identifier

InChI=1S/C23H21NO4/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/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1

InChI Key

UZHLEQHVXZSVAX-ZDUSSCGKSA-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
Salvia Yunnanensis	LOTUS Database	35616633

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
Benzoxazole
Coumaran
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Azole
Oxazole
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen 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	4.15	ChemAxon
pKa (Strongest Basic)	-0.037	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	42.31 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

9849928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11675199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate (NP0307584)

MOL for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

3D MOL for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

3D SDF for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

3D-SDF for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

PDB for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

3D PDB for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

SMILES for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

INCHI for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

Structure for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)

3D Structure for NP0307584 (methyl 3-[(5r)-5,17-dimethyl-3,8-dioxa-10-azapentacyclo[10.8.0.0²,⁶.0⁷,¹¹.0¹³,¹⁸]icosa-1(12),2(6),7(11),9,13(18),14,16,19-octaen-9-yl]propanoate)