NP-MRD: Showing NP-Card for hastifolin A (NP0039821)

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Record Information

Version

2.0

Created at

2021-06-20 22:08:35 UTC

Updated at

2021-06-30 00:13:21 UTC

NP-MRD ID

NP0039821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hastifolin A

Provided By

JEOL Database JEOL Logo

Description

hastifolin A is found in Scutellaria hastifolia. hastifolin A was first documented in 2010 (Raccuglia, R. A.-P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100083D          

 71 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 16 49  1  0
M  END


  Mrv1652306212100083D          

 71 75  0  0  0  0            999 V2000
   -3.3426   -0.7290   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -0.8341   -0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6813   -1.1263    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.5628   -0.5395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5040    0.6319    0.8590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9967    1.9763    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    2.8643    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    2.6712    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    4.1376    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    5.2181    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    6.5231    2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    7.3205    3.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    8.5795    3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    9.0597    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    8.2840    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    7.0243    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -0.3922    1.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9069    0.0719    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -1.8286    0.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1883   -2.9315    0.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6019   -2.9292    2.4359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1124   -1.5673    2.8754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0872   -0.5047    2.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7370    0.0285    3.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3806    0.7513    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.9499   -0.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2011   -3.3552   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.8099   -1.9412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7044   -2.6048   -3.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2764   -2.3304   -4.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.5218   -4.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.6388   -5.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.0347   -6.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.5216   -6.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.0164   -5.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7897   -1.6781   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1753   -0.0159   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9572    1.2813   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.9359   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5635   10.0394    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    8.6608    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    6.4487    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.3778   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -0.7012    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    0.9380    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0824   -2.8197    0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -3.2135    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -3.6867    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.3377    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.5988    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.4497    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.4259    4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -4.1570   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -3.4561   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -3.5615    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.1189   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.7552   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -3.6779   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.4018   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.8799   -3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -4.1026   -5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.7665   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  4  2  1  0  0  0  0
 28 29  1  0  0  0  0
 26  2  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 17  1  0  0  0  0
 19 20  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 26 28  1  6  0  0  0
 32 33  2  0  0  0  0
  2  3  1  1  0  0  0
  5  6  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 19 53  1  1  0  0  0
  7  8  2  0  0  0  0
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 22 23  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
 17  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 18 50  1  0  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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 35 70  1  0  0  0  0
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  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
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 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]22OC2([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O6/c1-26(15-13-21-16-25(31)33-18-21)22-10-7-14-29(19-34-29)28(22,3)23(17-27(26,2)32)35-24(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,32H,7,10,13-15,17-19H2,1-3H3/b12-11+/t22-,23+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
XUCHSKQSPPPTKL-GEONEQBJSA-N

> <FORMULA>
C29H36O6

> <MOLECULAR_WEIGHT>
480.601

> <EXACT_MASS>
480.251188879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.434175923155784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5S,6S,8S,8aS)-6-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.814836357333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.480458581496919

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4703611555266445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.026095081923887

> <JCHEM_POLAR_SURFACE_AREA>
85.36

> <JCHEM_REFRACTIVITY>
132.7096

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5S,6S,8S,8aS)-6-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 75  0  0  0  0  0  0  0  0999 V2000
   -3.3426   -0.7290   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -0.8341   -0.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6813   -1.1263    0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    0.5628   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    0.6319    0.8590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9967    1.9763    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    2.8643    1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    2.6712    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    4.1376    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    5.2181    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4048    7.3205    3.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    8.5795    3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4885    8.2840    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851    7.0243    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -0.3922    1.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0872   -0.5047    2.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7370    0.0285    3.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    0.7513    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -1.9499   -0.7963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2011   -3.3552   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.8099   -1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.6048   -3.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -2.3304   -4.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.5218   -4.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.6388   -5.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -1.0347   -6.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.5216   -6.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.0164   -5.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897   -1.6781   -2.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0374    4.1374    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    5.1530    2.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    6.9640    4.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    9.1841    4.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   10.0394    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    8.6608    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    6.4487    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728    0.3778   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6841   -2.0397    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2610   -3.2135    3.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -3.6867    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595   -1.3377    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.5988    3.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.4497    3.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182   -0.4259    4.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -4.1570   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -3.4561   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -3.5615    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178   -2.1189   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.7552   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -3.6779   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067   -2.4018   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -0.8799   -3.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301   -4.1026   -5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.7665   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  2  1  1  0
 24 25  1  0
  4  2  1  0
 28 29  1  0
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 26 28  1  6
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  2  3  1  1
  5  6  1  0
 21 22  1  0
  6  7  1  0
 19 53  1  1
  7  8  2  0
 21 20  1  0
  7  9  1  0
 26 27  1  0
  9 10  2  0
 22 23  1  0
 10 11  1  0
 17 18  1  6
 11 12  2  0
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 12 13  1  0
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 14 15  1  0
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 16 49  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.343  -0.729  -2.274  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.653  -0.834  -0.903  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.681  -1.126   0.058  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.125   0.563  -0.540  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.504   0.632   0.859  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.997   1.976   1.029  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.810   2.864   1.650  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.949   2.671   2.038  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.071   4.138   1.771  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.680   5.218   2.283  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.029   6.523   2.462  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.405   7.321   3.551  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.831   8.579   3.745  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.118   9.060   2.845  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.489   8.284   1.749  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.085   7.024   1.555  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.344  -0.392   1.070  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.907   0.072   0.273  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.864  -1.829   0.653  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.188  -2.932   0.964  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.602  -2.929   2.436  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.112  -1.567   2.875  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.087  -0.505   2.567  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.737   0.029   3.732  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.381   0.751   3.203  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.531  -1.950  -0.796  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.201  -3.355  -0.874  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.464  -1.810  -1.941  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.704  -2.605  -3.242  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.276  -2.330  -4.342  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.335  -1.522  -4.363  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.941  -1.639  -5.688  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.932  -1.035  -6.054  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.222  -2.522  -6.431  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.137  -3.016  -5.649  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.790  -1.678  -2.583  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.658  -0.387  -3.056  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.175  -0.016  -2.229  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.287  -1.789  -0.317  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.957   1.281  -0.560  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.421   0.936  -1.292  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.298   0.428   1.585  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.037   4.137   1.450  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.713   5.153   2.619  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.144   6.964   4.265  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.126   9.184   4.598  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.564  10.039   2.994  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.221   8.661   1.040  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.208   6.449   0.680  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.673   0.378  -0.747  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.677  -0.701   0.212  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.379   0.938   0.752  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.684  -2.040   1.359  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.214  -3.925   0.749  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.082  -2.820   0.344  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.261  -3.213   3.051  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.376  -3.687   2.603  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.059  -1.338   2.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.336  -1.599   3.949  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.722   0.450   3.588  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.618  -0.426   4.709  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.460  -4.157  -0.945  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.855  -3.456  -1.745  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.813  -3.562   0.011  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.518  -2.119  -1.569  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.362  -0.755  -2.211  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.654  -3.678  -3.024  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.707  -2.402  -3.629  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.733  -0.880  -3.597  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.230  -4.103  -5.556  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.804  -2.767  -6.147  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    4   26    3                                             
CONECT    3    2   39                                                       
CONECT    4    5    2   40   41                                             
CONECT    5    4    6   17   42                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15   47                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   11   49                                                  
CONECT   17   23   19   18    5                                             
CONECT   18   17   50   51   52                                             
CONECT   19   20   17   53   26                                             
CONECT   20   19   21   54   55                                             
CONECT   21   22   20   56   57                                             
CONECT   22   21   23   58   59                                             
CONECT   23   17   22   25   24                                             
CONECT   24   25   23   60   61                                             
CONECT   25   24   23                                                       
CONECT   26    2   28   27   19                                             
CONECT   27   26   62   63   64                                             
CONECT   28   29   26   65   66                                             
CONECT   29   28   30   67   68                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   69                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   30   70   71                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

RDKit          3D

71 75  0  0  0  0  0  0  0  0999 V2000
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   -0.9967    1.9763    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9493    2.6712    2.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    4.1376    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795    5.2181    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286    6.5231    2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    7.3205    3.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    8.5795    3.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    9.0597    2.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    8.2840    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9410   -1.6388   -5.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6584   -0.3869   -3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2866   -1.7887   -0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.2813   -0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5178   -2.1189   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -0.7552   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2301   -4.1026   -5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -2.7665   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  2  1  1  0
 24 25  1  0
  4  2  1  0
 28 29  1  0
 26  2  1  0
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 30 31  2  0
 23 17  1  0
 19 20  1  0
 19 17  1  0
 31 32  1  0
 32 34  1  0
 34 35  1  0
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  2  3  1  1
  5  6  1  0
 21 22  1  0
  6  7  1  0
 19 53  1  1
  7  8  2  0
 21 20  1  0
  7  9  1  0
 26 27  1  0
  9 10  2  0
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 17 18  1  6
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 13 14  2  0
 17  5  1  0
 14 15  1  0
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 15 16  2  0
 16 11  1  0
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 21 57  1  0
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 22 59  1  0
 20 54  1  0
 20 55  1  0
  5 42  1  1
  4 40  1  0
  4 41  1  0
  3 39  1  0
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 28 66  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 18 50  1  0
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 18 52  1  0
 24 60  1  0
 24 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  0
 35 70  1  0
 35 71  1  0
  9 43  1  0
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 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₆

Average Mass

480.6010 Da

Monoisotopic Mass

480.25119 Da

IUPAC Name

(1R,4aR,5S,6S,8S,8aS)-6-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,4aR,5S,6S,8S,8aS)-6-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-hexahydrospiro[naphthalene-1,2'-oxirane]-8-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[C@@]22OC2([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C(=O)OC1([H])[H]

InChI Identifier

InChI=1S/C29H36O6/c1-26(15-13-21-16-25(31)33-18-21)22-10-7-14-29(19-34-29)28(22,3)23(17-27(26,2)32)35-24(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,32H,7,10,13-15,17-19H2,1-3H3/b12-11+/t22-,23+,26+,27+,28+,29+/m1/s1

InChI Key

XUCHSKQSPPPTKL-GEONEQBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Scutellaria hastifolia	JEOL database	Raccuglia, R. A.-P., et al, Phytochem. 71, 2087 (2010)

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	4.45	ALOGPS
logP	4.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132.71 m³·mol⁻¹	ChemAxon
Polarizability	53.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Raccuglia, R. A.-P., et al. (2010). Raccuglia, R. A.-P., et al, Phytochem. 71, 2087 (2010). Phytochem..

Showing NP-Card for hastifolin A (NP0039821)

MOL for NP0039821 (hastifolin A)

3D MOL for NP0039821 (hastifolin A)

3D SDF for NP0039821 (hastifolin A)

3D-SDF for NP0039821 (hastifolin A)

PDB for NP0039821 (hastifolin A)

3D PDB for NP0039821 (hastifolin A)

SMILES for NP0039821 (hastifolin A)

INCHI for NP0039821 (hastifolin A)

Structure for NP0039821 (hastifolin A)

3D Structure for NP0039821 (hastifolin A)