NP-MRD: Showing NP-Card for 6-Epiangustifolin (NP0075027)

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Record Information

Version

2.0

Created at

2022-04-28 20:20:37 UTC

Updated at

2022-04-28 20:20:37 UTC

NP-MRD ID

NP0075027

Secondary Accession Numbers

NP0137899

Natural Product Identification

Common Name

6-Epiangustifolin

Description

6-Epiangustifolin belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 6-Epiangustifolin is found in Isodon enanderianus, Isodon rubescens and Isodon rubescens var.lushiensis. Based on a literature review very few articles have been published on 6-Epiangustifolin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222212D          

 27 31  0  0  1  0            999 V2000
    1.1866    0.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4310    0.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5089   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9133    1.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6241    1.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3422    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    1.8051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5056    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4128    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    1.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0857    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  9 18  1  1  0  0  0
  2 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 27  1  1  0  0  0
  2 27  1  1  0  0  0
M  END

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    5.1115   -1.3631   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.8096   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.0666   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0159   -2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873    0.5891   -0.3884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0643    0.6203    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -0.8125    0.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5198   -1.8236    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -1.2442    0.9973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9316   -0.7556    2.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.2645   -0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3888    0.5402    0.0432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3125    1.5550    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    2.5294    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    1.8433    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    0.3750    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0277   -0.0121    2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.2984    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211   -1.5841   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -1.2138   -0.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3798   -0.6566   -1.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510   -1.4666   -2.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.3238    0.3669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4921    1.2998   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    2.3526   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742    1.9257   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    2.7423   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -1.8749   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877   -1.2813   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073    0.8353    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959    1.2804    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -0.9683    1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304   -2.5255    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.5018   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -2.1520    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5953   -1.4062    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -0.8787   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    1.0699    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    2.0893    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    3.2382    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    3.1692    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    2.1586   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4245    2.2537    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584   -0.3288    2.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.7713    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8754    0.8905    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    0.2454   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -0.4549    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -2.1468   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -1.5361   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563   -0.9738   -3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -2.4517   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -1.0110    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    1.6672   -1.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036    0.6723   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  1
 16 15  1  0
 15 14  1  0
 14 13  1  0
 12 13  1  1
 12 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
  5 26  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  7  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
 12 23  1  0
 23 20  1  0
 23 16  1  0
 11 12  1  0
 11  5  1  0
  3  5  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 20 49  1  6
 18 47  1  0
 18 48  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
 13 38  1  0
 13 39  1  0
 24 54  1  0
 24 55  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  1
  8 33  1  0
  8 34  1  0
  9 35  1  6
 10 36  1  0
 11 37  1  6
  1 28  1  0
  1 29  1  0
 23 53  1  1
M  END


  Mrv1652304282222212D          

 27 31  0  0  1  0            999 V2000
    1.1866    0.8156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4310    0.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5089   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414   -0.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9133    1.2278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6241    1.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3422    1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243    2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    1.8051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5056    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    2.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927   -0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    0.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4128    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    1.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0857    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  9 18  1  1  0  0  0
  2 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 27  1  1  0  0  0
  2 27  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0075027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1OC[C@]2(C)CCC[C@]3(COC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@@H]34)C(=C)C5=O)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1

> <INCHI_KEY>
OCIBRRBOOBNKJY-YHDMYULQSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.212802490282066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
1.877902198666668

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.852052869816202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8635120747423928

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
95.73839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-hexahydro-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.215   1.522   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.805   0.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.950  -0.913   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.043  -2.242   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.317  -1.627   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.629  -0.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.585   0.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.572   2.292   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.898   3.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.239   2.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.252   0.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.926  -0.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.565   4.577   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.032   4.725   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.850   3.370   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.944   3.118   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.428   4.349   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.409   3.910   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.845   0.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.040  -0.711   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.653   1.791   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.255   1.964   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.572   2.986   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.771   3.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.207   3.164   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.893   3.935   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.224   1.855   0.000  0.00  0.00           C+0
CONECT    1    2    7   25                                                  
CONECT    2    1    3   19   27                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1    8   12                                             
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13   18                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    2   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24    1   26                                                  
CONECT   26   25                                                            
CONECT   27   23    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₆

Average Mass

376.4490 Da

Monoisotopic Mass

376.18859 Da

IUPAC Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-hexahydro-1H-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione

Traditional Name

(1'S,3R,3aR,4R,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-hexahydro-3'-oxaspiro[2-benzofuran-4,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-2',11'-dione

CAS Registry Number

Not Available

SMILES

CO[C@@H]1OC[C@]2(C)CCC[C@]3(COC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@@H]34)C(=C)C5=O)[C@H]12

InChI Identifier

InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17-,19+,20-,21+/m1/s1

InChI Key

OCIBRRBOOBNKJY-YHDMYULQSA-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
Isodon enanderianus	Plant	KNApSAcK
Isodon rubescens	LOTUS Database	35616633
Isodon rubescens var.lushiensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Isobenzofuran
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.11	ALOGPS
logP	1.88	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.74 m³·mol⁻¹	ChemAxon
Polarizability	39.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00036615

Chemspider ID

552289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 6-Epiangustifolin (NP0075027)

MOL for NP0075027 (6-Epiangustifolin)

3D MOL for NP0075027 (6-Epiangustifolin)

3D SDF for NP0075027 (6-Epiangustifolin)

3D-SDF for NP0075027 (6-Epiangustifolin)

PDB for NP0075027 (6-Epiangustifolin)

3D PDB for NP0075027 (6-Epiangustifolin)

SMILES for NP0075027 (6-Epiangustifolin)

INCHI for NP0075027 (6-Epiangustifolin)

Structure for NP0075027 (6-Epiangustifolin)

3D Structure for NP0075027 (6-Epiangustifolin)