NP-MRD: Showing NP-Card for Formosanol (NP0138808)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 19:18:02 UTC

Updated at

2022-06-29 19:18:02 UTC

NP-MRD ID

NP0138808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formosanol

Description

Formosanol belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Formosanol is found in Juniperus formosana and Lepidothamnus intermedius. Formosanol was first documented in 2017 (PMID: 28581744). Based on a literature review very few articles have been published on Formosanol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221182D          

 27 30  0  0  1  0            999 V2000
    0.7913   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.3698    2.1432   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985    0.7976   -0.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -0.1499   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    0.2182    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.6898    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -0.3593    1.2988 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2355    0.8475    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074    2.0922    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150    3.2352    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    4.4964    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    3.1538   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    4.2482   -1.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    4.2099   -2.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.8710   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    0.7747   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.5944   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -1.1628    0.7347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5509   -2.5060    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4045   -3.2579   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386   -3.7243   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -3.1785    1.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.2969    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -1.5690    1.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1270   -1.9973    0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -2.4071    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -1.4681   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -1.8474   -0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    2.6540   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3933    2.7244    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    2.2106   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    1.2458    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -0.1638    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    2.2843    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079    5.3270    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    3.9439   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    5.2253   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    3.5368   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    1.8553   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.1125   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -0.5408   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -0.4114    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -2.4825    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106   -4.3641    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -2.8999   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -4.2860   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.5602    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -2.8300    2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -2.2465    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -2.7488    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -3.4335    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -2.8064   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 11  1  0
 11 12  1  0
 12 13  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 17 18  1  0
  7 15  1  0
 24  5  1  0
  6 23  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 18 42  1  1
 22 46  1  0
 22 47  1  0
 23 48  1  6
 17 41  1  1
 16 39  1  0
 16 40  1  0
 14 38  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 10 34  1  0
  8 33  1  0
  6 32  1  1
  4 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 51  1  0
 25 50  1  0
 24 49  1  0
M  END


  Mrv1652306292221182D          

 27 30  0  0  1  0            999 V2000
    0.7913   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  2  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
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1OC[C@H]2[C@H]1CC1=CC(OC)=C(O)C=C1[C@@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1

> <INCHI_KEY>
PWKVHHWFBTXMHU-UFNANVBGSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.417

> <EXACT_MASS>
372.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63683768169372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.1066937369999996

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.453229960850093

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.833270045363394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9067964603195464

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
100.1988

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol

> <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       1.477  -0.582   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.983  -0.902   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.554  -3.613   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -9.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.258 -11.313   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.925  -9.773   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18   24                                                       
CONECT   24   23                                                            
CONECT   25    9                                                            
CONECT   26    8   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4170 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

101312-79-2

SMILES

CO[C@H]1OC[C@H]2[C@H]1CC1=CC(OC)=C(O)C=C1[C@@H]2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1

InChI Key

PWKVHHWFBTXMHU-UFNANVBGSA-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

Species Name	Source	Reference
Juniperus formosana	LOTUS Database	35616633
Lepidothamnus intermedius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Naphthofuran
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxolane
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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

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

28424319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14009037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dang PH, Nguyen HX, Nguyen HHT, Vo TD, Le TH, Phan THN, Nguyen MTT, Nguyen NT: Lignans from the Roots of Taxus wallichiana and Their alpha-Glucosidase Inhibitory Activities. J Nat Prod. 2017 Jun 23;80(6):1876-1882. doi: 10.1021/acs.jnatprod.7b00171. Epub 2017 Jun 5. [PubMed:28581744 ]

Showing NP-Card for Formosanol (NP0138808)

MOL for NP0138808 (Formosanol)

3D MOL for NP0138808 (Formosanol)

3D SDF for NP0138808 (Formosanol)

3D-SDF for NP0138808 (Formosanol)

PDB for NP0138808 (Formosanol)

3D PDB for NP0138808 (Formosanol)

SMILES for NP0138808 (Formosanol)

INCHI for NP0138808 (Formosanol)

Structure for NP0138808 (Formosanol)

3D Structure for NP0138808 (Formosanol)