NP-MRD: Showing NP-Card for cepharatine A (NP0040237)

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Record Information

Version

2.0

Created at

2021-06-20 22:27:20 UTC

Updated at

2021-06-30 00:14:02 UTC

NP-MRD ID

NP0040237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cepharatine A

Provided By

JEOL Database JEOL Logo

Description

Cepharatine A 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. cepharatine A is found in Stephania cepharantha. cepharatine A was first documented in 2013 (PMID: 24001270). Based on a literature review very few articles have been published on Cepharatine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100273D          

 42 45  0  0  0  0            999 V2000
    5.1869    0.8170    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5104    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4015    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6047   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4927   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1532   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0994    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.0681    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0475    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4472    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4512    0.8154    1.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7526    0.5718    2.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6187    3.1310 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9564   -0.7936    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.8306    2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0811   -2.9058    3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5963    1.8057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2668    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.0340    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.7173   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.8884   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.4024   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0937   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.8021    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.8494    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.0386   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.8670   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6753   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1017    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6391    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.1767    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5169    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.4559    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.9872    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1072    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6085    4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -3.2842    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5172    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.4000    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.0376   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.4839   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.4279   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  2  0  0  0  0
 10 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
  3  8  2  0  0  0  0
 18 19  2  0  0  0  0
  6 23  1  0  0  0  0
 10 11  1  1  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 22 23  2  0  0  0  0
 15 16  1  1  0  0  0
 21 10  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 20 40  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 16 37  1  0  0  0  0
  9 29  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.8170    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5104    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4015    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6047   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4927   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1532   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0994    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.0681    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0475    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4472    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4512    0.8154    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.5718    2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6187    3.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.7936    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.8306    2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0811   -2.9058    3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5963    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2668    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.0340    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.7173   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.8884   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.4024   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0937   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.8021    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.8494    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.0386   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.8670   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6753   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1017    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6391    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.1767    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5169    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.4559    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.9872    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1072    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6085    4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -3.2842    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5172    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.4000    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.0376   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.4839   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.4279   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  5  1  0
 21 20  2  0
 10 17  1  0
 17 15  1  0
 15 18  1  0
 18 20  1  0
  3  8  2  0
 18 19  2  0
  6 23  1  0
 10 11  1  1
  7 10  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 15 13  1  0
 22 23  2  0
 15 16  1  1
 21 10  1  0
  3  2  1  0
  5  4  2  0
  8  9  1  0
  4  3  1  0
  2  1  1  0
  6  7  2  0
 13 14  1  0
  5 28  1  0
  4 27  1  0
 22 41  1  0
 23 42  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 16 37  1  0
  9 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END


  Mrv1652306212100273D          

 42 45  0  0  0  0            999 V2000
    5.1869    0.8170    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5104    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4015    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6047   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4927   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1532   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0994    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.0681    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0475    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4472    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4512    0.8154    1.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7526    0.5718    2.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6187    3.1310 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9564   -0.7936    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.8306    2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0811   -2.9058    3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5963    1.8057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2668    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.0340    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.7173   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.8884   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.4024   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0937   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.8021    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.8494    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.0386   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.8670   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6753   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1017    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6391    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.1767    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5169    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.4559    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.9872    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1072    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6085    4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -3.2842    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5172    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.4000    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.0376   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.4839   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.4279   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  6  5  1  0  0  0  0
 21 20  2  0  0  0  0
 10 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
  3  8  2  0  0  0  0
 18 19  2  0  0  0  0
  6 23  1  0  0  0  0
 10 11  1  1  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 22 23  2  0  0  0  0
 15 16  1  1  0  0  0
 21 10  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  9  1  0  0  0  0
  4  3  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
  5 28  1  0  0  0  0
  4 27  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 20 40  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 16 37  1  0  0  0  0
  9 29  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1[C@]13C(C([H])=C2[H])=C([H])C(=O)[C@](O[H])(N(C([H])([H])[H])C([H])([H])C1([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO4/c1-19-8-7-17-10-18(19,22)14(20)9-12(17)5-3-11-4-6-13(23-2)16(21)15(11)17/h3-6,9,21-22H,7-8,10H2,1-2H3/t17-,18+/m1/s1

> <INCHI_KEY>
KDYWOWVAVXEYRU-MSOLQXFVSA-N

> <FORMULA>
C18H19NO4

> <MOLECULAR_WEIGHT>
313.353

> <EXACT_MASS>
313.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.232700933215156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13S)-3,13-dihydroxy-4-methoxy-14-methyl-14-azatetracyclo[11.3.1.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,8,10-pentaen-12-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.8574378983333328

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.474737255565039

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592499713604404

> <JCHEM_PKA_STRONGEST_BASIC>
5.532126637420871

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
88.68130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13S)-3,13-dihydroxy-4-methoxy-14-methyl-14-azatetracyclo[11.3.1.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,8,10-pentaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.8170    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5104    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4015    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6047   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4927   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1532   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0994    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.0681    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0475    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4472    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4512    0.8154    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.5718    2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6187    3.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.7936    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.8306    2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0811   -2.9058    3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5963    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2668    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.0340    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.7173   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.8884   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.4024   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0937   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.8021    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.8494    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.0386   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.8670   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6753   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1017    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6391    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.1767    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5169    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.4559    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.9872    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1072    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6085    4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -3.2842    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5172    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.4000    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.0376   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.4839   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.4279   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  5  1  0
 21 20  2  0
 10 17  1  0
 17 15  1  0
 15 18  1  0
 18 20  1  0
  3  8  2  0
 18 19  2  0
  6 23  1  0
 10 11  1  1
  7 10  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 15 13  1  0
 22 23  2  0
 15 16  1  1
 21 10  1  0
  3  2  1  0
  5  4  2  0
  8  9  1  0
  4  3  1  0
  2  1  1  0
  6  7  2  0
 13 14  1  0
  5 28  1  0
  4 27  1  0
 22 41  1  0
 23 42  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 16 37  1  0
  9 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.187   0.817   0.634  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.913   0.510   1.190  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.865   0.402   0.309  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.932   0.605  -1.063  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.772   0.493  -1.828  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.543   0.153  -1.236  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.450  -0.099   0.149  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.630   0.068   0.897  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.607  -0.048   2.264  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.923  -0.447   0.774  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.451   0.815   1.507  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.753   0.572   2.276  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.696  -0.619   3.131  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.956  -0.794   3.849  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.227  -1.831   2.430  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.081  -2.906   3.353  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.848  -1.596   1.806  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.203  -2.267   1.312  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.146  -3.034   1.515  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.994  -1.717  -0.047  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.964  -0.888  -0.300  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.796  -0.402  -1.653  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.638   0.094  -2.097  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.181   1.802   0.157  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.910   0.849   1.455  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.511   0.039  -0.064  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.856   0.867  -1.566  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.835   0.675  -2.899  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.527   0.102   2.556  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.606   1.639   0.797  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.702   1.177   2.224  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.596   0.517   1.576  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.938   1.456   2.899  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.800  -0.987   3.179  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.191   0.107   4.429  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.894  -1.609   4.578  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.973  -3.284   3.450  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.476  -2.517   1.332  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.148  -1.400   2.623  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.707  -2.038  -0.797  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.631  -0.484  -2.346  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.548   0.428  -3.126  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    8    2    4                                                  
CONECT    4    5    3   27                                                  
CONECT    5    6    4   28                                                  
CONECT    6    5   23    7                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   29                                                       
CONECT   10   17   11    7   21                                             
CONECT   11   10   12   30   31                                             
CONECT   12   11   13   32   33                                             
CONECT   13   12   15   14                                                  
CONECT   14   13   34   35   36                                             
CONECT   15   17   18   13   16                                             
CONECT   16   15   37                                                       
CONECT   17   10   15   38   39                                             
CONECT   18   15   20   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18   40                                                  
CONECT   21   20   22   10                                                  
CONECT   22   21   23   41                                                  
CONECT   23    6   22   42                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   20                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

RDKit          3D

42 45  0  0  0  0  0  0  0  0999 V2000
    5.1869    0.8170    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.5104    1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4015    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.6047   -1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717    0.4927   -1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    0.1532   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.0994    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    0.0681    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.0475    2.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232   -0.4472    0.7743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4512    0.8154    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.5718    2.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -0.6187    3.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564   -0.7936    3.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272   -1.8306    2.4296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0811   -2.9058    3.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5963    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -2.2668    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -3.0340    1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -1.7173   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.8884   -0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.4024   -1.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.0937   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814    1.8021    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9096    0.8494    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    0.0386   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.8670   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.6753   -2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    0.1017    2.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059    1.6391    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.1767    2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956    0.5169    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.4559    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004   -0.9872    3.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1072    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942   -1.6085    4.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -3.2842    3.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5172    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -1.4000    2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -2.0376   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.4839   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.4279   -3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  6  5  1  0
 21 20  2  0
 10 17  1  0
 17 15  1  0
 15 18  1  0
 18 20  1  0
  3  8  2  0
 18 19  2  0
  6 23  1  0
 10 11  1  1
  7 10  1  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 15 13  1  0
 22 23  2  0
 15 16  1  1
 21 10  1  0
  3  2  1  0
  5  4  2  0
  8  9  1  0
  4  3  1  0
  2  1  1  0
  6  7  2  0
 13 14  1  0
  5 28  1  0
  4 27  1  0
 22 41  1  0
 23 42  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 16 37  1  0
  9 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉NO₄

Average Mass

313.3530 Da

Monoisotopic Mass

313.13141 Da

IUPAC Name

(1R,13S)-3,13-dihydroxy-4-methoxy-14-methyl-14-azatetracyclo[11.3.1.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,8,10-pentaen-12-one

Traditional Name

(1R,13S)-3,13-dihydroxy-4-methoxy-14-methyl-14-azatetracyclo[11.3.1.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,8,10-pentaen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C2=C1[C@]13C(C([H])=C2[H])=C([H])C(=O)[C@](O[H])(N(C([H])([H])[H])C([H])([H])C1([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C18H19NO4/c1-19-8-7-17-10-18(19,22)14(20)9-12(17)5-3-11-4-6-13(23-2)16(21)15(11)17/h3-6,9,21-22H,7-8,10H2,1-2H3/t17-,18+/m1/s1

InChI Key

KDYWOWVAVXEYRU-MSOLQXFVSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Stephania cephalantha	JEOL database	He, L., et al, J. Nat. Prod. 74, 181 (2011)

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
Naphthalene
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Piperidine
Ketone
Azacycle
Organoheterocyclic compound
Alkanolamine
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenanthrenes (CHEBI:68399 )

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	1.57	ALOGPS
logP	1.86	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	5.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.68 m³·mol⁻¹	ChemAxon
Polarizability	33.23 Å³	ChemAxon
Number of Rings	4	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

26233553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51041521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magnus P, Seipp C: Concise synthesis of the hasubanan alkaloid (+/-)-cepharatine A using a Suzuki coupling reaction to effect o,p-phenolic coupling. Org Lett. 2013 Sep 20;15(18):4870-1. doi: 10.1021/ol402302k. Epub 2013 Sep 3. [PubMed:24001270 ]
He, L., et al. (2011). He, L., et al, J. Nat. Prod. 74, 181 (2011). J. Nat. Prod..

Showing NP-Card for cepharatine A (NP0040237)

MOL for NP0040237 (cepharatine A)

3D MOL for NP0040237 (cepharatine A)

3D SDF for NP0040237 (cepharatine A)

3D-SDF for NP0040237 (cepharatine A)

PDB for NP0040237 (cepharatine A)

3D PDB for NP0040237 (cepharatine A)

SMILES for NP0040237 (cepharatine A)

INCHI for NP0040237 (cepharatine A)

Structure for NP0040237 (cepharatine A)

3D Structure for NP0040237 (cepharatine A)