Np mrd loader

Showing NP-Card for Neochrome (NP0046167)

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Record Information
Version2.0
Created at2022-03-17 19:49:34 UTC
Updated at2022-03-17 19:49:34 UTC
NP-MRD IDNP0046167
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeochrome
DescriptionNeochrome belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Neochrome was first documented in 2012 (PMID: 22990449). Based on a literature review a significant number of articles have been published on Neochrome (PMID: 31428582) (PMID: 28530801) (PMID: 27385558) (PMID: 26843269) (PMID: 26340326) (PMID: 26304393).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046167 (Neochrome)


  Mrv1652303172220492D          

 54 56  0  0  0  0            999 V2000
    2.3038    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    0.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9038    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 42 43  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
Download

3D MOL for NP0046167 (Neochrome)

Download
3D SDF for NP0046167 (Neochrome)

  Mrv1652303172220492D          

 54 56  0  0  0  0            999 V2000
    2.3038    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.7310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8083    0.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9038    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  4  0  0  0
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 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 44 45  1  0  0  0  0
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 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20-

> <INCHI_KEY>
ZVKXPPXCNUMUOR-QHRNXSBDSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.73807673538963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
6.420861304333332

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.925104777671738

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004329093520006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
193.90590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046167 (Neochrome)
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PDB for NP0046167 (Neochrome)
HEADER    PROTEIN                                 17-MAR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-22         0                                  
HETATM    1  H   UNK     0       4.300   6.699   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       3.530   5.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.990   5.366   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       1.220   6.699   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       1.220   4.032   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       2.760   4.032   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -0.320   4.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090   5.366   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -2.630   2.698   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      -0.320   1.365   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.220   1.365   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -2.630   0.031   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.429   0.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.914  -4.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.934  -4.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.300   4.032   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.840   4.032   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.530   2.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.990   2.698   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.300   1.365   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.796  -0.090   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       5.840   1.365   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       7.109   0.491   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       6.610   2.698   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       5.070   2.698   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0       8.150   2.698   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.920   1.365   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.920   4.032   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.460   4.032   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.000   4.032   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.770   5.366   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.323   5.892   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.038   6.882   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.310   5.366   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.080   4.032   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.620   4.032   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.310   2.698   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.770   2.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.717   1.159   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.464   1.882   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   19   29                                                  
CONECT   29   28   17                                                       
CONECT   30    2   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   44   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

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3D PDB for NP0046167 (Neochrome)
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SMILES for NP0046167 (Neochrome)
[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O
Download
INCHI for NP0046167 (Neochrome)
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20-
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H56O4
Average Mass600.8840 Da
Monoisotopic Mass600.41786 Da
IUPAC Name6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Traditional Name6-[(3E,5Z,7E,9Z,11E,15Z)-16-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CAS Registry Number25548-02-1
SMILES
[H]\C(=C(/[H])C([H])=C(C)C([H])=C([H])C(\[H])=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1)\C(\[H])=C(/C)\C(\[H])=C(\[H])C([H])=C(C)C=C=C1C(C)(C)CC(O)CC1(C)O
InChI Identifier
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11-,17-13-,19-14?,28-15+,29-16+,30-18+,31-20-
InChI KeyZVKXPPXCNUMUOR-QHRNXSBDSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Actinidia chinensisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Benzofuran
    • 

  • Tertiary alcohol
    • 

  • Dihydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.82ALOGPS
logP6.42ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity193.91 m³·mol⁻¹ChemAxon
Polarizability72.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0302169  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00023254  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNEOchrome  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Rotimi SO, Rotimi OA, Salako AA, Jibrin P, Oyelade J, Iweala EEJ: Gene Expression Profiling Analysis Reveals Putative Phytochemotherapeutic Target for Castration-Resistant Prostate Cancer. Front Oncol. 2019 Aug 2;9:714. doi: 10.3389/fonc.2019.00714. eCollection 2019. [PubMed:31428582  ] 
  2. Iwata T, Nozaki D, Yamamoto A, Koyama T, Nishina Y, Shiga K, Tokutomi S, Unno M, Kandori H: Hydrogen Bonding Environment of the N3-H Group of Flavin Mononucleotide in the Light Oxygen Voltage Domains of Phototropins. Biochemistry. 2017 Jun 20;56(24):3099-3108. doi: 10.1021/acs.biochem.7b00057. Epub 2017 Jun 5. [PubMed:28530801  ] 
  3. Escudero-Lopez B, Cerrillo I, Gil-Izquierdo A, Hornero-Mendez D, Herrero-Martin G, Berna G, Medina S, Ferreres F, Martin F, Fernandez-Pachon MS: Effect of thermal processing on the profile of bioactive compounds and antioxidant capacity of fermented orange juice. Int J Food Sci Nutr. 2016 Nov;67(7):779-88. doi: 10.1080/09637486.2016.1204428. Epub 2016 Jul 7. [PubMed:27385558  ] 
  4. Li FW, Mathews S: Evolutionary aspects of plant photoreceptors. J Plant Res. 2016 Mar;129(2):115-22. doi: 10.1007/s10265-016-0785-4. Epub 2016 Feb 3. [PubMed:26843269  ] 
  5. Kanegae T: Intramolecular co-action of two independent photosensory modules in the fern phytochrome 3. Plant Signal Behav. 2015;10(11):e1086857. doi: 10.1080/15592324.2015.1086857. [PubMed:26340326  ] 
  6. Yuan F, Qian MC: Development of C13-norisoprenoids, carotenoids and other volatile compounds in Vitis vinifera L. Cv. Pinot noir grapes. Food Chem. 2016 Feb 1;192:633-41. doi: 10.1016/j.foodchem.2015.07.050. Epub 2015  Jul 16. [PubMed:26304393  ] 
  7. Berto A, Ribeiro AB, Sentandreu E, de Souza NE, Mercadante AZ, Chiste RC, Fernandes E: The seed of the Amazonian fruit Couepia bracteosa exhibits higher scavenging capacity against ROS and RNS than its shell and pulp extracts. Food Funct. 2015 Sep;6(9):3081-90. doi: 10.1039/c5fo00722d. [PubMed:26211429  ] 
  8. Li FW, Villarreal JC, Kelly S, Rothfels CJ, Melkonian M, Frangedakis E, Ruhsam M, Sigel EM, Der JP, Pittermann J, Burge DO, Pokorny L, Larsson A, Chen T, Weststrand S, Thomas P, Carpenter E, Zhang Y, Tian Z, Chen L, Yan Z, Zhu Y, Sun X, Wang J, Stevenson DW, Crandall-Stotler BJ, Shaw AJ, Deyholos MK, Soltis DE, Graham SW, Windham MD, Langdale JA, Wong GK, Mathews S, Pryer KM: Horizontal transfer of an adaptive chimeric photoreceptor from bryophytes to ferns. Proc Natl Acad Sci U S A. 2014 May 6;111(18):6672-7. doi: 10.1073/pnas.1319929111. Epub 2014 Apr 14. [PubMed:24733898  ] 
  9. Kong SG, Wada M: Recent advances in understanding the molecular mechanism of chloroplast photorelocation movement. Biochim Biophys Acta. 2014 Apr;1837(4):522-30. doi: 10.1016/j.bbabio.2013.12.004. Epub 2013 Dec 12. [PubMed:24333784  ] 
  10. Hernandez-Marin E, Galano A, Martinez A: Cis carotenoids: colorful molecules and free radical quenchers. J Phys Chem B. 2013 Apr 18;117(15):4050-61. doi: 10.1021/jp401647n. Epub 2013 Apr 5. [PubMed:23560647  ] 
  11. Tsuboi H, Sutoh K, Wada M: Epigenetic memory of DNAi associated with cytosine methylation and histone modification in fern. Plant Signal Behav. 2012 Nov;7(11):1477-83. doi: 10.4161/psb.21974. Epub 2012 Sep 18. [PubMed:22990449  ] 
  12. Jaedicke K, Lichtenthaler AL, Meyberg R, Zeidler M, Hughes J: A phytochrome-phototropin light signaling complex at the plasma membrane. Proc Natl Acad Sci U S A. 2012 Jul 24;109(30):12231-6. doi: 10.1073/pnas.1120203109. Epub 2012 Jul 5. [PubMed:22773817  ]