NP-MRD: Showing NP-Card for Hancinone C (NP0140456)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:35:16 UTC

Updated at

2022-06-29 21:35:16 UTC

NP-MRD ID

NP0140456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hancinone C

Description

Hancinone C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Hancinone C was first documented in 2010 (PMID: 20394289). Based on a literature review a small amount of articles have been published on Hancinone C (PMID: 33755467) (PMID: 31819371).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223352D          

 29 30  0  0  0  0            999 V2000
   -2.0232   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -4.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.1147    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -5.1779    3.2546   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    2.6447   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901    1.4485    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    0.2697    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749    0.3709   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.6915   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1358   -0.8190   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.6562   -2.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -0.1616   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    1.0269   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.7311    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -0.2312    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    1.1065    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.6188    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967    2.9797    0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    3.8359    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696    0.7441    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    1.2352    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    1.6320   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.6173    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -1.4378    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -2.8227    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024   -1.0909    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2913   -1.9358   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -3.1020   -0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -4.2274    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -2.0712    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444   -1.0116    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161   -1.1420    1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    4.1196   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631    2.8850   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    3.0427    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9109    1.1900    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    1.6084    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.3904   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -1.4024   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -2.6954   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -1.5954   -3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.9408   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    1.1261   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.8807   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -1.6052    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.8262    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    4.8863    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    3.7099    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    3.5770    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    0.7899   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641    2.4076    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    2.0653   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -3.1886   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9694   -3.3917    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.0928   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.1514    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -3.9744    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -4.7282    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -5.0013    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -3.0374    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  6  1  0
  6  7  1  6
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  4 28  1  0
 28 29  2  0
 28 27  1  0
 27 24  2  0
 24 25  1  0
 25 26  1  0
 12 23  2  0
 23 20  1  0
 20 21  1  0
 21 22  1  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 14  1  0
 24  6  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 13 43  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  5 35  1  0
  3 33  1  0
  3 34  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
 27 57  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END


  Mrv1652306292223352D          

 29 30  0  0  0  0            999 V2000
   -2.0232   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943   -4.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141    0.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.1147    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C(/C)C2(OC)C=C(CC=C)C(=O)C=C2OC)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+

> <INCHI_KEY>
LNCSXXRCEFAYFK-XNTDXEJSSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80366596531832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxy-2-(prop-2-en-1-yl)-4-[(1E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.5032494429999996

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.972893125532455

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
115.28579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethoxy-2-(prop-2-en-1-yl)-4-[(1E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -3.777  -2.676   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.443  -1.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.109  -2.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.109  -4.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.224  -4.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.224  -6.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.109  -7.296   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.443  -6.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.443  -4.986   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.777  -7.296   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.110  -6.526   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.109  -8.836   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.443  -9.606   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.558  -7.296   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.558  -8.836   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.443  -0.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.960  -0.634   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.949   0.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.423   1.993   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.413   3.173   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.906   2.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.916   1.081   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.400   1.348   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.590   0.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.466   0.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.456   1.458   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.973   1.191   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.926  -0.634   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.400  -2.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12                                                            
CONECT   14    6   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17   22   28                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   16   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈O₆

Average Mass

400.4710 Da

Monoisotopic Mass

400.18859 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C(/C)C2(OC)C=C(CC=C)C(=O)C=C2OC)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+

InChI Key

LNCSXXRCEFAYFK-XNTDXEJSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Cyclic ketone
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

4947850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443896

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang F, Su BJ, Hu YJ, Liu JL, Li H, Wang YQ, Liao HB, Liang D: Piperhancins A and B, Two Pairs of Antineuroinflammatory Cycloneolignane Enantiomers from Piper hancei. J Org Chem. 2021 Apr 2;86(7):5284-5291. doi: 10.1021/acs.joc.1c00240. Epub 2021 Mar 23. [PubMed:33755467 ]
He D, Huang JH, Zhang ZY, Du Q, Peng WJ, Yu R, Zhang SF, Zhang SH, Qin YH: A Network Pharmacology-Based Strategy For Predicting Active Ingredients And Potential Targets Of LiuWei DiHuang Pill In Treating Type 2 Diabetes Mellitus. Drug Des Devel Ther. 2019 Nov 28;13:3989-4005. doi: 10.2147/DDDT.S216644. eCollection 2019. [PubMed:31819371 ]
Duan S, Zhang P, Yu P: [Neolignans and lignan from Piper wallichii]. Zhongguo Zhong Yao Za Zhi. 2010 Jan;35(2):180-2. doi: 10.4268/cjcmm20100213. [PubMed:20394289 ]

Showing NP-Card for Hancinone C (NP0140456)

MOL for NP0140456 (Hancinone C)

3D MOL for NP0140456 (Hancinone C)

3D SDF for NP0140456 (Hancinone C)

3D-SDF for NP0140456 (Hancinone C)

PDB for NP0140456 (Hancinone C)

3D PDB for NP0140456 (Hancinone C)

SMILES for NP0140456 (Hancinone C)

INCHI for NP0140456 (Hancinone C)

Structure for NP0140456 (Hancinone C)

3D Structure for NP0140456 (Hancinone C)