NP-MRD: Showing NP-Card for barbatine D (NP0038760)

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Record Information

Version

2.0

Created at

2021-06-20 21:22:03 UTC

Updated at

2021-06-30 00:11:43 UTC

NP-MRD ID

NP0038760

Secondary Accession Numbers

None

Natural Product Identification

Common Name

barbatine D

Provided By

JEOL Database JEOL Logo

Description

barbatine D is found in Scutellaria barbata (Lamiaceae). barbatine D was first documented in 2009 (Nguyen, V. H., et al.). Based on a literature review very few articles have been published on CHEMBL3902819.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123223D          

 83 88  0  0  0  0            999 V2000
    2.3387   -0.4307   -4.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1523    2.5605   -1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -1.6327    0.9916    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.5409    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.2981    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -2.5317    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.5450    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1912   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.3420   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.7302    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.3575   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    2.1542   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.5259   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -0.5667   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.8212   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.5576   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -2.8773   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 44  1  0
 33 44  1  0
 27 28  2  0
 23 24  1  0
 28 29  1  0
 42 40  1  0
 40 39  1  0
 33 35  1  0
 44 43  1  0
 37 43  1  1
 37 36  1  0
 36 35  1  0
 39 38  1  0
 18 19  1  0
 37 38  1  0
 16 17  1  1
 21 20  1  0
  6  7  1  0
 24 25  2  0
 33 34  1  1
 29 30  2  0
 44 45  1  6
 40 41  2  0
 30 31  1  0
 32 69  1  6
 21 22  1  0
  5  4  1  0
 20 18  2  0
  7  8  1  0
 18 16  1  0
  8 10  1  0
 32 22  1  0
  8  9  2  0
 32 16  1  0
  4  2  1  0
 31 26  2  0
  2  1  1  0
 37 42  1  0
  2  3  2  0
 22 23  1  0
 26 27  1  0
 10 11  2  0
 24 26  1  0
 11 12  1  0
 32 33  1  0
 12 13  2  0
 16  6  1  0
 13 14  1  0
  6  5  1  0
 14 15  2  0
 15 10  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 31 68  1  0
 42 79  1  0
 42 80  1  0
 38 77  1  0
 38 78  1  0
 21 62  1  0
 21 63  1  0
 20 61  1  0
 22 64  1  1
  6 50  1  6
  5 49  1  1
 36 75  1  0
 36 76  1  0
 35 73  1  0
 35 74  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 45 81  1  0
 45 82  1  0
 45 83  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
M  END


  Mrv1652306202123223D          

 83 88  0  0  0  0            999 V2000
    2.3387   -0.4307   -4.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.8000   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.5047   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.2294   -2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.4756   -1.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8875    0.7909   -0.2323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3313    0.9886   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.8632   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    2.5605   -1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.8763   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9051   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.9975   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.0579   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    3.0104   -1.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    2.8960   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    0.6448    1.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4559   -0.2938    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5700    1.9952    2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587    2.9828    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    2.3010    3.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.4331    3.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5230    0.0817    2.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9236   -0.2479    2.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.8339    4.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.1521    5.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -1.0588    4.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -0.4852    3.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0119   -0.7578    3.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4538   -1.5926    4.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357   -2.1574    5.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3130   -1.8748    5.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    0.1570    1.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4444   -1.1062    0.4243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9123   -2.4296    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -1.3020    0.2967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6943   -0.1141   -0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0438    0.2747   -1.6835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4766    1.6839   -2.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7308    1.5391   -2.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938    0.2809   -3.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -0.1269   -3.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5198   -2.8582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6193    0.2718   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.8637   -1.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0591   -2.0960   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.7770   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    0.6517   -4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.9146   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -1.3134   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.6561   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    0.0712   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    0.2554   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984    2.1707   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    3.6766   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.2410    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.5186    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.1603    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.5134    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    3.4078    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.8266    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.2464    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.2548    4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    2.0079    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.6856    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    0.1754    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154   -0.3269    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078   -1.8342    4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -2.3436    5.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    0.9916    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.5409    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.2981    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -2.5317    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.5450    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1912   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.3420   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.7302    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.3575   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    2.1542   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.5259   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -0.5667   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.8212   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.5576   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -2.8773   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 44  1  0  0  0  0
 33 44  1  0  0  0  0
 27 28  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 42 40  1  0  0  0  0
 40 39  1  0  0  0  0
 33 35  1  0  0  0  0
 44 43  1  0  0  0  0
 37 43  1  1  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 39 38  1  0  0  0  0
 18 19  1  0  0  0  0
 37 38  1  0  0  0  0
 16 17  1  1  0  0  0
 21 20  1  0  0  0  0
  6  7  1  0  0  0  0
 24 25  2  0  0  0  0
 33 34  1  1  0  0  0
 29 30  2  0  0  0  0
 44 45  1  6  0  0  0
 40 41  2  0  0  0  0
 30 31  1  0  0  0  0
 32 69  1  6  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 20 18  2  0  0  0  0
  7  8  1  0  0  0  0
 18 16  1  0  0  0  0
  8 10  1  0  0  0  0
 32 22  1  0  0  0  0
  8  9  2  0  0  0  0
 32 16  1  0  0  0  0
  4  2  1  0  0  0  0
 31 26  2  0  0  0  0
  2  1  1  0  0  0  0
 37 42  1  0  0  0  0
  2  3  2  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  2  0  0  0  0
 24 26  1  0  0  0  0
 11 12  1  0  0  0  0
 32 33  1  0  0  0  0
 12 13  2  0  0  0  0
 16  6  1  0  0  0  0
 13 14  1  0  0  0  0
  6  5  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 31 68  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 20 61  1  0  0  0  0
 22 64  1  1  0  0  0
  6 50  1  6  0  0  0
  5 49  1  1  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 45 81  1  0  0  0  0
 45 82  1  0  0  0  0
 45 83  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038760

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])N=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[C@]4(C([H])([H])OC(=O)C4([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O9/c1-20-10-11-24(43-29(39)22-8-6-14-35-17-22)26-31(3)12-13-34(16-25(38)41-19-34)45-33(31,5)28(42-21(2)37)27(32(20,26)4)44-30(40)23-9-7-15-36-18-23/h6-10,14-15,17-18,24,26-28H,11-13,16,19H2,1-5H3/t24-,26-,27+,28+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
HYHZABLEZGMFII-VPWPUGDCSA-N

> <FORMULA>
C34H38N2O9

> <MOLECULAR_WEIGHT>
618.683

> <EXACT_MASS>
618.257730812

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.23627235947656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-5-(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-10-(pyridine-3-carbonyloxy)-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.4659590919999976

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.541375853494675

> <JCHEM_POLAR_SURFACE_AREA>
140.21

> <JCHEM_REFRACTIVITY>
158.56180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-5-(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-10-(pyridine-3-carbonyloxy)-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    2.3387   -0.4307   -4.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.8000   -2.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.5047   -2.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.2294   -2.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5823   -0.4756   -1.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8875    0.7909   -0.2323 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3313    0.9886   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    1.8632   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    2.5605   -1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.8763   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9051   -0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.9975   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.0579   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7037   -0.1269   -3.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.5198   -2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193    0.2718   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.8637   -1.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0591   -2.0960   -1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.7770   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    0.6517   -4.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.9146   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0619    0.2554   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984    2.1707   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    3.6766   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -1.2410    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.5186    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513    0.1603    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.5134    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    3.4078    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.8266    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    3.2464    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    1.2548    4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    2.0079    3.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.6856    3.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856    0.1754    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7154   -0.3269    2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5078   -1.8342    4.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -2.3436    5.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    0.9916    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -2.5409    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -3.2981    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -2.5317    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.5450    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -2.1912   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.3420   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.7302    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885    2.3575   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    2.1542   -2.7868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9157   -1.5259   -2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -0.5667   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.8212   -3.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -2.5576   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -2.8773   -1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.339  -0.431  -4.327  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.112  -0.800  -2.893  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.862  -1.505  -2.233  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.965  -0.229  -2.443  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.582  -0.476  -1.057  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.888   0.791  -0.232  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.331   0.989  -0.301  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.811   1.863  -1.218  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.152   2.561  -1.970  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.287   1.876  -1.181  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.052   0.905  -0.530  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.443   0.998  -0.560  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.019   2.058  -1.242  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.309   3.010  -1.886  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.957   2.896  -1.844  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.462   0.645   1.273  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.456  -0.294   2.010  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.570   1.995   2.042  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.659   2.983   1.700  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.257   2.301   3.057  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.359   1.433   3.555  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.523   0.082   2.840  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.924  -0.248   2.949  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.312  -0.834   4.111  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.581  -1.152   5.033  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.772  -1.059   4.115  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.648  -0.485   3.189  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.012  -0.758   3.276  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.454  -1.593   4.290  0.00  0.00           C+0
HETATM   30  N   UNK     0      -6.636  -2.157   5.205  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.313  -1.875   5.100  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.061   0.157   1.344  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.444  -1.106   0.424  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.912  -2.430   1.020  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.993  -1.302   0.297  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.694  -0.114  -0.346  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.044   0.275  -1.684  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.477   1.684  -2.095  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.731   1.539  -2.752  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.794   0.281  -3.269  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.704  -0.127  -3.972  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.596  -0.520  -2.858  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.619   0.272  -1.613  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.925  -0.864  -1.043  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.059  -2.096  -1.974  0.00  0.00           C+0
HETATM   46  H   UNK     0       1.500  -0.777  -4.936  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.459   0.652  -4.416  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.252  -0.915  -4.685  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.173  -1.313  -0.673  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.376   1.656  -0.673  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.583   0.071  -0.015  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.062   0.255  -0.068  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.098   2.171  -1.294  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.418   3.677  -2.376  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.610  -1.241   1.495  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.146  -0.519   3.034  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.451   0.160   2.093  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.645   2.513   1.747  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.495   3.408   0.706  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.685   3.827   2.399  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.142   3.246   3.586  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.214   1.255   4.628  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.291   2.008   3.477  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.934  -0.686   3.352  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.286   0.175   2.407  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.715  -0.327   2.571  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.508  -1.834   4.399  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.687  -2.344   5.856  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.633   0.992   0.913  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.192  -2.541   2.072  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.333  -3.298   0.499  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.168  -2.532   0.943  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.459  -1.545   1.251  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.216  -2.191  -0.304  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.760  -0.342  -0.477  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.661   0.730   0.351  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.588   2.357  -1.239  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.767   2.154  -2.787  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.916  -1.526  -2.576  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.896  -0.567  -3.697  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.889  -1.821  -3.021  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.046  -2.558  -1.947  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.338  -2.877  -1.710  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   44    4    6   49                                             
CONECT    6    7   16    5   50                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   54                                                  
CONECT   16   17   18   32    6                                             
CONECT   17   16   55   56   57                                             
CONECT   18   19   20   16                                                  
CONECT   19   18   58   59   60                                             
CONECT   20   21   18   61                                                  
CONECT   21   20   22   62   63                                             
CONECT   22   21   32   23   64                                             
CONECT   23   24   22                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   31   27   24                                                  
CONECT   27   28   26   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   67                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26   68                                                  
CONECT   32   69   22   16   33                                             
CONECT   33   44   35   34   32                                             
CONECT   34   33   70   71   72                                             
CONECT   35   33   36   73   74                                             
CONECT   36   37   35   75   76                                             
CONECT   37   43   36   38   42                                             
CONECT   38   39   37   77   78                                             
CONECT   39   40   38                                                       
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   40   37   79   80                                             
CONECT   43   44   37                                                       
CONECT   44    5   33   43   45                                             
CONECT   45   44   81   82   83                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   45                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
    2.3387   -0.4307   -4.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4427    0.9975   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    2.0579   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4513    0.1603    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.5134    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953    3.4078    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.8266    2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6870   -2.3436    5.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈N₂O₉

Average Mass

618.6830 Da

Monoisotopic Mass

618.25773 Da

IUPAC Name

(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-5-(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-10-(pyridine-3-carbonyloxy)-1,2,4a,5,6,6a,9,10,10a,10b-decahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

Traditional Name

(3R,4aR,5S,6R,6aR,10R,10aS,10bR)-5-(acetyloxy)-4a,6a,7,10b-tetramethyl-5'-oxo-10-(pyridine-3-carbonyloxy)-2,5,6,9,10,10a-hexahydro-1H-spiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=NC([H])=C(C([H])=C1[H])C(=O)O[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])N=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[C@]4(C([H])([H])OC(=O)C4([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H38N2O9/c1-20-10-11-24(43-29(39)22-8-6-14-35-17-22)26-31(3)12-13-34(16-25(38)41-19-34)45-33(31,5)28(42-21(2)37)27(32(20,26)4)44-30(40)23-9-7-15-36-18-23/h6-10,14-15,17-18,24,26-28H,11-13,16,19H2,1-5H3/t24-,26-,27+,28+,31-,32+,33+,34-/m1/s1

InChI Key

HYHZABLEZGMFII-VPWPUGDCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scutellaria barbata	JEOL database	Nguyen, V. H., et al, EurJ. Org. Chem. 2009, 5810

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	4.32	ALOGPS
logP	3.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.56 m³·mol⁻¹	ChemAxon
Polarizability	64.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

76823687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134136076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen, V. H., et al. (2009). Nguyen, V. H., et al, EurJ. Org. Chem. 2009, 5810. Eur. J. Org. Chem..

Showing NP-Card for barbatine D (NP0038760)

MOL for NP0038760 (barbatine D)

3D MOL for NP0038760 (barbatine D)

3D SDF for NP0038760 (barbatine D)

3D-SDF for NP0038760 (barbatine D)

PDB for NP0038760 (barbatine D)

3D PDB for NP0038760 (barbatine D)

SMILES for NP0038760 (barbatine D)

INCHI for NP0038760 (barbatine D)

Structure for NP0038760 (barbatine D)

3D Structure for NP0038760 (barbatine D)