NP-MRD: Showing NP-Card for Abietoquinone B (NP0044704)

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Record Information

Version

2.0

Created at

2022-02-24 21:12:52 UTC

Updated at

2026-02-14 04:01:53 UTC

NP-MRD ID

NP0044704

Natural Product DOI

https://doi.org/10.57994/6791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Abietoquinone B

Description

Abietoquinone B was first documented in 2021 (PMID: 34383500).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222122D          

 27 29  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.6435   -1.6188    2.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.0503    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.3983    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461    0.6821   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3964    1.2651   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8176    1.2532   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4538    0.5448    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.3775   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    2.4094   -1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103    0.8690   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.2228   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.8730    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.8945    1.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861   -0.7097   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2385   -1.4505   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -1.7136    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -1.9952    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -0.7540    1.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9736   -1.0355    1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431    0.3798    0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7414    1.6478    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.3262   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    0.5203   -0.1798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8481    1.1843   -1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    1.5906   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    2.5318   -2.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -0.9108    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -2.0190    2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -2.4765    2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4045    2.3252   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8831    0.9631   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    2.2613   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.4693   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    0.5816    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6792   -0.4766    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    1.1215    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.9007   -2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -2.3748   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -1.8091   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -2.7023    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -1.4419    1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -2.4642   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -2.7474    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -0.4580    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4821   -0.3440    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261    2.5268    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.5362    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    1.6506    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -0.2381   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222    1.3540   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082   -0.1928   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262    1.2416    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    0.5416   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    2.1176   -1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
 11 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 14 23  1  0
 20 23  1  0
  8 10  1  0
 23 52  1  1
 24 53  1  0
 24 54  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
M  END


  Mrv1652302242222122D          

 27 29  0  0  1  0            999 V2000
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(=O)C3=C(C(=O)C(OC)=C(C(C)C)C3=O)[C@@]1(C)CC[C@H](O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-10(2)14-17(24)15-11(22)9-12-20(3,4)13(23)7-8-21(12,5)16(15)18(25)19(14)26-6/h10,12-13,23H,7-9H2,1-6H3/t12-,13-,21-/m0/s1

> <INCHI_KEY>
MPLKUYWONAPXKH-BYVOGVQKSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.3830286955654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,10-trione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.950402703999999

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.61871083582601

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.91705018354318

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785467616914253

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
99.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4bS,7S,8aR)-7-hydroxy-2-isopropyl-3-methoxy-4b,8,8-trimethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-1,4,10-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   25                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13    6   18                                                  
CONECT   18   17                                                            
CONECT   19    7    2   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    2   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₅

Average Mass

360.4500 Da

Monoisotopic Mass

360.19367 Da

IUPAC Name

(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-2-(propan-2-yl)-1,4,4b,5,6,7,8,8a,9,10-decahydrophenanthrene-1,4,10-trione

Traditional Name

(4bS,7S,8aR)-7-hydroxy-2-isopropyl-3-methoxy-4b,8,8-trimethyl-6,7,8a,9-tetrahydro-5H-phenanthrene-1,4,10-trione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(=O)C3=C(C(=O)C(OC)=C(C(C)C)C3=O)[C@@]1(C)CC[C@H](O)C2(C)C

InChI Identifier

InChI=1S/C21H28O5/c1-10(2)14-17(24)15-11(22)9-12-20(3,4)13(23)7-8-21(12,5)16(15)18(25)19(14)26-6/h10,12-13,23H,7-9H2,1-6H3/t12-,13-,21-/m0/s1

InChI Key

MPLKUYWONAPXKH-BYVOGVQKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Prunella vulgaris		Not Available
Prunella vulgaris	Linington's dataset npmrd_submissions_20220207	34383500

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	17.92	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.57 m³·mol⁻¹	ChemAxon
Polarizability	39.38 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Cao Y, Tan X, Al Chnani AA, Li P, Shi Z, Feng H, Sun L, Xia Q, Yang X, Duan Y, Guo Y, Chen G, Qi C, Zhang Y: Bioassay-Guided Isolation of an Abetiane-Type Diterpenoid from Prunella vulgaris That Protects against Concanavalin A-Induced Autoimmune Hepatitis. J Nat Prod. 2021 Aug 27;84(8):2189-2199. doi: 10.1021/acs.jnatprod.1c00247. Epub 2021 Aug 12. [PubMed:34383500 ]
DOI: 10.1021/acs.jnatprod.1c00247
PMID: 34383500

Showing NP-Card for Abietoquinone B (NP0044704)

MOL for NP0044704 (Abietoquinone B)

3D MOL for NP0044704 (Abietoquinone B)

3D SDF for NP0044704 (Abietoquinone B)

3D-SDF for NP0044704 (Abietoquinone B)

PDB for NP0044704 (Abietoquinone B)

3D PDB for NP0044704 (Abietoquinone B)

SMILES for NP0044704 (Abietoquinone B)

INCHI for NP0044704 (Abietoquinone B)

Structure for NP0044704 (Abietoquinone B)

3D Structure for NP0044704 (Abietoquinone B)