NP-MRD: Showing NP-Card for (+)-Hicksoane A (NP0082023)

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Record Information

Version

2.0

Created at

2022-04-29 03:04:22 UTC

Updated at

2022-04-29 03:04:22 UTC

NP-MRD ID

NP0082023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Hicksoane A

Description

Hicksoane A belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (+)-Hicksoane A is found in Subergorgia hicksoni. Based on a literature review very few articles have been published on Hicksoane A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205042D          

 27 29  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0735   -0.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.2288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0319   -0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -1.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6394   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -3.2882   -2.3533    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -0.9702    1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651    0.0694    0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0044   -0.2159   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687    0.3953   -0.2891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5162    0.8854    0.5703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.9639    0.0044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2734    2.8328    1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6188    2.8836   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.6008   -0.7555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    0.4458   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    0.7462   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -0.9517   -1.5495 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2093   -1.7787   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.7047   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -2.6036   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971   -2.1891   -1.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.0456   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.2443   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    0.8892    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    2.0569    1.2870 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.2086    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    0.4112    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064   -0.7355   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -1.3005   -1.4474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.7326   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -1.2767   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -2.5377    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -3.0354    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -2.7294    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301   -0.7156    2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -0.9999    2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    1.0250    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837    0.4658   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -1.2606   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8836    0.0567    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.2090   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    1.1870    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    3.7054    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686    3.0892    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    2.2119    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    3.8519   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    2.5456   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    3.1343   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    2.4247   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -1.3217   -2.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -1.5179    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -2.8691   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1982   -3.4947   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437   -2.6566   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9150   -0.5249   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    2.1176    1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.6823    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -2.3297   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  1  0
 26 27  2  0
 26  5  1  0
 24 15  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  1
  4 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  6
  6 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 13 46  1  6
 14 47  1  0
 14 48  1  0
 16 49  1  0
 17 50  1  0
 19 51  1  0
 22 52  1  0
 23 53  1  0
 25 54  1  0
M  END


  Mrv1652304292205042D          

 27 29  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0735   -0.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646   -1.2288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0319   -0.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    0.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    1.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    0.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -1.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6394   -2.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@@H](CC2=CNC3=CC(I)=CC=C23)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27IN4O2/c1-5-11(2)17-19(27)23-16(18(26)25-20(3,4)24-17)8-12-10-22-15-9-13(21)6-7-14(12)15/h6-7,9-11,16-17,22,24H,5,8H2,1-4H3,(H,23,27)(H,25,26)/t11-,16+,17+/m0/s1

> <INCHI_KEY>
ZMPRZZMCSIVQNO-YMRXKLBXSA-N

> <FORMULA>
C20H27IN4O2

> <MOLECULAR_WEIGHT>
482.366

> <EXACT_MASS>
482.11787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35628605153108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8R)-8-[(2S)-butan-2-yl]-5-[(6-iodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.1663518673333337

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.584107762376497

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.952912170268954

> <JCHEM_PKA_STRONGEST_BASIC>
5.745295414899775

> <JCHEM_POLAR_SURFACE_AREA>
86.02000000000001

> <JCHEM_REFRACTIVITY>
114.65740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8R)-8-[(2S)-butan-2-yl]-5-[(6-iodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.137  -1.702   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.406  -2.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.086  -4.081   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.921  -2.294   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.793  -1.025   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.512   0.490   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.243   1.362   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.729   1.081   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.110   2.373   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.042   0.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.300   1.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.759  -3.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.060  -4.957   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.297  -3.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.136  -4.796   0.000  0.00  0.00           C+0
HETATM   27  I   UNK     0       7.591   4.383   0.000  0.00  0.00           I+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   11   20                                                  
CONECT   20   19                                                            
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27    1                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇IN₄O₂

Average Mass

482.3660 Da

Monoisotopic Mass

482.11787 Da

IUPAC Name

(5R,8R)-8-[(2S)-butan-2-yl]-5-[(6-iodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione

Traditional Name

(5R,8R)-8-[(2S)-butan-2-yl]-5-[(6-iodo-1H-indol-3-yl)methyl]-2,2-dimethyl-1,3,6-triazocane-4,7-dione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(C)(C)NC(=O)[C@@H](CC2=CNC3=CC(I)=CC=C23)NC1=O

InChI Identifier

InChI=1S/C20H27IN4O2/c1-5-11(2)17-19(27)23-16(18(26)25-20(3,4)24-17)8-12-10-22-15-9-13(21)6-7-14(12)15/h6-7,9-11,16-17,22,24H,5,8H2,1-4H3,(H,23,27)(H,25,26)/t11-,16+,17+/m0/s1

InChI Key

ZMPRZZMCSIVQNO-YMRXKLBXSA-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
Subergorgia hicksoni	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Aryl halide
Aryl iodide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Lactam
Azacycle
Secondary aliphatic amine
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organohalogen compound
Organoiodide
Organonitrogen 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	2.94	ALOGPS
logP	3.17	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.95	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	86.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	114.66 m³·mol⁻¹	ChemAxon
Polarizability	45.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

C00048730

Chemspider ID

27023346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24823227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Hicksoane A (NP0082023)

MOL for NP0082023 ((+)-Hicksoane A)

3D MOL for NP0082023 ((+)-Hicksoane A)

3D SDF for NP0082023 ((+)-Hicksoane A)

3D-SDF for NP0082023 ((+)-Hicksoane A)

PDB for NP0082023 ((+)-Hicksoane A)

3D PDB for NP0082023 ((+)-Hicksoane A)

SMILES for NP0082023 ((+)-Hicksoane A)

INCHI for NP0082023 ((+)-Hicksoane A)

Structure for NP0082023 ((+)-Hicksoane A)

3D Structure for NP0082023 ((+)-Hicksoane A)