NP-MRD: Showing NP-Card for Cephathrindole A (NP0076301)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 21:27:04 UTC

Updated at

2022-04-28 21:27:04 UTC

NP-MRD ID

NP0076301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cephathrindole A

Description

(1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0¹,¹³.0²,¹⁰.0³,⁸.0¹⁴,¹⁹.0²²,²⁷]Heptacosa-2(10),3,5,7,14,16,18,22,24,26-decaene-11,20-dione belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Cephathrindole A is found in Cephalanceropsis gracilis. Based on a literature review very few articles have been published on (1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0¹,¹³.0²,¹⁰.0³,⁸.0¹⁴,¹⁹.0²²,²⁷]Heptacosa-2(10),3,5,7,14,16,18,22,24,26-decaene-11,20-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223272D          

 30 36  0  0  1  0            999 V2000
    3.3210    1.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7202    2.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    3.3382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9681    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    4.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    3.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    4.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  1  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
M  END

     RDKit          3D

 45 51  0  0  0  0  0  0  0  0999 V2000
   -0.8902   -2.3615   -2.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -1.3865   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -1.2052   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -1.5325   -1.9537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.1355   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -1.2244   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -0.7074   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.0858    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.0078    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -0.5163   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -0.5413   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.1030    0.6592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5816   -1.2901    1.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295   -1.6107    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.3412    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186   -2.6597    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -2.1975    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.4650   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.1620   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -0.3896   -1.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2107    0.2417   -2.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.5526   -0.3120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716    1.9463   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    2.9847   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    4.2755   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    4.5453    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    3.5165    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    2.2028    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990    0.9129    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.8828    2.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -2.0487   -2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -1.7123   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -0.7834   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036    0.3398    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.4883    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315   -1.9124    1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775   -2.6902    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352   -3.2326    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -2.4176    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683   -1.1093   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.1985   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.7159   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984    5.1053   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    5.5715    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885    3.7308    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 25 24  1  0
 28 29  1  0
 29 30  2  0
 12 29  1  0
 12 13  1  1
 13 14  1  0
 14 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 12 11  1  0
 11  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3  2  1  0
  2  1  2  0
 19 20  1  0
 10 11  1  0
  2 20  1  0
 12 22  1  0
 15 14  1  0
 10  5  1  0
 24 23  2  0
 21 41  1  0
 27 45  1  0
 26 44  1  0
 25 43  1  0
 24 42  1  0
 13 36  1  0
 18 40  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
M  END


  Mrv1652304282223272D          

 30 36  0  0  1  0            999 V2000
    3.3210    1.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7202    2.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    3.3382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9681    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    4.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    3.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    1.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    2.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    4.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  3 22  1  1  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@]12N3C4=C(C=CC=C4)C(=O)[C@]3(NC3=C1C=CC=C3)C1=C(NC3=CC=CC=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H15N3O3/c28-21-14-8-2-6-12-18(14)27-23(21)19-13-7-1-4-10-16(13)25-20(19)22(29)24(27,30)15-9-3-5-11-17(15)26-23/h1-12,25-26,30H/t23-,24-/m0/s1

> <INCHI_KEY>
YIYYNZZHDZDCTP-ZEQRLZLVSA-N

> <FORMULA>
C24H15N3O3

> <MOLECULAR_WEIGHT>
393.402

> <EXACT_MASS>
393.111341355

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36283849323497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0^{1,13}.0^{2,10}.0^{3,8}.0^{14,19}.0^{22,27}]heptacosa-2(10),3,5,7,14(19),15,17,22(27),23,25-decaene-11,20-dione

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.407230232

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.90430458637203

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.134991585353491

> <JCHEM_PKA_STRONGEST_BASIC>
-2.273603418282807

> <JCHEM_POLAR_SURFACE_AREA>
85.43

> <JCHEM_REFRACTIVITY>
112.87110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0^{1,13}.0^{2,10}.0^{3,8}.0^{14,19}.0^{22,27}]heptacosa-2(10),3,5,7,14(19),15,17,22(27),23,25-decaene-11,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.199   2.845   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.078   3.900   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.025   6.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.540   6.504   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.868   8.009   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.805   5.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.078   4.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.604   3.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.274   5.288   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.162   6.353   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.810   5.401   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.675   4.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.005   2.740   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.469   2.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.146   4.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.240   3.575   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.684   2.572   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.243   2.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.615   3.103   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.521   4.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.697   5.488   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.193   7.527   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.727   3.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.014   1.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.542   1.452   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.283   0.102   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.848   0.642   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.394   1.150   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.107   2.663   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.274   3.668   0.000  0.00  0.00           C+0
CONECT    1    2    7   17   25                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4   15   22                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
CONECT   15    3   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    1                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22    3                                                            
CONECT   23    2   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24    1   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₅N₃O₃

Average Mass

393.4020 Da

Monoisotopic Mass

393.11134 Da

IUPAC Name

(1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0^{1,13}.0^{2,10}.0^{3,8}.0^{14,19}.0^{22,27}]heptacosa-2(10),3,5,7,14(19),15,17,22(27),23,25-decaene-11,20-dione

Traditional Name

(1S,12S)-12-hydroxy-9,13,21-triazaheptacyclo[10.8.7.0^{1,13}.0^{2,10}.0^{3,8}.0^{14,19}.0^{22,27}]heptacosa-2(10),3,5,7,14(19),15,17,22(27),23,25-decaene-11,20-dione

CAS Registry Number

Not Available

SMILES

O[C@@]12N3C4=C(C=CC=C4)C(=O)[C@]3(NC3=C1C=CC=C3)C1=C(NC3=CC=CC=C13)C2=O

InChI Identifier

InChI=1S/C24H15N3O3/c28-21-14-8-2-6-12-18(14)27-23(21)19-13-7-1-4-10-16(13)25-20(19)22(29)24(27,30)15-9-3-5-11-17(15)26-23/h1-12,25-26,30H/t23-,24-/m0/s1

InChI Key

YIYYNZZHDZDCTP-ZEQRLZLVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cephalanceropsis gracilis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Pyridoindolones

Alternative Parents

Substituents

Pyridoindolone
Diazanaphthalene
3-alkylindole
Quinazoline
Indole
Dialkylarylamine
Aryl alkyl ketone
Aryl ketone
Secondary aliphatic/aromatic amine
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Azacycle
Secondary amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	3.84	ALOGPS
logP	4.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	112.87 m³·mol⁻¹	ChemAxon
Polarizability	40.36 Å³	ChemAxon
Number of Rings	7	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163106727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cephathrindole A (NP0076301)

MOL for NP0076301 (Cephathrindole A)

3D MOL for NP0076301 (Cephathrindole A)

3D SDF for NP0076301 (Cephathrindole A)

3D-SDF for NP0076301 (Cephathrindole A)

PDB for NP0076301 (Cephathrindole A)

3D PDB for NP0076301 (Cephathrindole A)

SMILES for NP0076301 (Cephathrindole A)

INCHI for NP0076301 (Cephathrindole A)

Structure for NP0076301 (Cephathrindole A)

3D Structure for NP0076301 (Cephathrindole A)