NP-MRD: Showing NP-Card for schefflerin B (NP0039989)

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Record Information

Version

2.0

Created at

2021-06-20 22:16:03 UTC

Updated at

2021-06-30 00:13:38 UTC

NP-MRD ID

NP0039989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

schefflerin B

Provided By

JEOL Database JEOL Logo

Description

schefflerin B is found in Schefflera arboricola. schefflerin B was first documented in 2010 (Zhao, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100163D          

107112  0  0  0  0            999 V2000
    4.9971    1.7470    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    2.2419   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1981    3.4409    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.1193   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0614    0.4730    0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5414    1.4992    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.1853    3.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9738    1.1380    3.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.8657    5.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6137    0.8126    5.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2294    2.0864    5.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.9111    5.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3916    1.5247    7.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.0471    5.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    4.9971    1.7470    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    2.2419   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100163D          

107112  0  0  0  0            999 V2000
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 45107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-31(2)24(39)11-12-33(5)23-9-8-20-25-19(32(3,4)43)10-13-36(25,18-38)15-14-34(20,6)35(23,7)16-21(29(31)33)44-30-28(42)27(41)26(40)22(17-37)45-30/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21+,22+,23+,24+,25-,26+,27-,28+,29+,30+,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
AFVLZFSNNATKHV-NOZVFYKWSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.883

> <EXACT_MASS>
638.439383576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
71.9721892860224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1R,2R,5S,8R,9S,10S,13S,14R,17S,19R,20S)-17-hydroxy-5-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.042159737666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18812665947883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20917472944673

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6634029853070204

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
168.6704

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-{[(1R,2R,5S,8R,9S,10S,13S,14R,17S,19R,20S)-17-hydroxy-5-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    4.9971    1.7470    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    2.2419   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1981    3.4409    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.1193   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0614    0.4730    0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5414    1.4992    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.1853    3.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9738    1.1380    3.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.8657    5.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6137    0.8126    5.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    2.0864    5.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.9111    5.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3916    1.5247    7.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.0471    5.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3037    3.1208    6.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    2.3014    3.9502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5182    2.3499    3.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.4724    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.6163   -0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1190   -2.6143    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9452   -1.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5993   -0.1968   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.0864   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.6679   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4872   -2.5333   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6364   -1.9896   -2.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5281   -0.8419   -2.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0286   -1.0797   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5996   -4.4776   -2.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -3.9190   -2.6054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5542   -3.9243   -4.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -5.1946   -4.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -4.6879   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -3.8642   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.4489   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0241   -2.6875    0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    0.0150   -1.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2027   -0.8663   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    0.7428   -2.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077    1.7588   -2.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    2.8172   -1.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2984    3.6805   -1.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.2257    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    1.0812    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    2.5871    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    3.2121    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    4.3171    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    3.7502    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    1.6914   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.0662    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.2196    3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -0.1331    5.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1161    0.1034    4.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    0.5035    6.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    1.9684    5.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.8900    5.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208    2.1831    7.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    1.1469    5.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    3.2870    5.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    3.2841    3.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    2.4015    2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.1390    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.9050    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -3.2617   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -3.2656    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -2.1311    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.7580   -2.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.1727   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.6720   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7175   -5.3522   -3.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -3.7156   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -3.1935   -4.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.8385   -4.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835   -4.9798   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -5.6340   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5668   -4.4829   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -3.3737    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1564   -0.4791   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6578    0.0073   -3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    1.3166   -3.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692    1.2890   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6758    2.2544   -3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    3.4170   -1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    4.5040   -1.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18 19  1  0
 21 19  1  0
 21 22  1  0
 19 38  1  0
 24 23  1  0
 23 22  1  0
 40 21  1  0
 43 44  1  0
  2  1  1  1
 38 39  1  1
  2  3  1  0
 40 41  1  1
 43 42  1  0
 19 20  1  1
 44  2  1  0
 24 38  1  0
  2  4  1  0
 40 42  1  0
 40  4  1  0
 24 25  1  0
 38 37  1  0
 37 36  1  0
 36 33  1  0
  4  5  1  0
  5 18  1  0
  8  7  1  0
 33 34  1  6
 25 33  1  0
  9 10  1  0
 12 13  1  0
 10 11  1  0
 33 32  1  0
 32 31  1  0
 31 26  1  0
 26 25  1  0
 14 15  1  0
 26 27  1  0
 16 17  1  0
 27 28  1  0
  7 16  1  0
 27 29  1  0
 16 14  1  0
 27 30  1  6
  5  6  1  0
 14 12  1  0
 34 35  1  0
 12  9  1  0
 44 45  1  0
  7  6  1  0
 13 60  1  0
  7 54  1  6
 12 59  1  1
 14 61  1  6
 15 62  1  0
 16 63  1  1
 17 64  1  0
  9 55  1  6
 10 56  1  0
 10 57  1  0
 11 58  1  0
 43104  1  0
 43105  1  0
 44106  1  6
 42102  1  0
 42103  1  0
  4 52  1  6
  5 53  1  1
 18 65  1  0
 18 66  1  0
 23 73  1  0
 23 74  1  0
 22 71  1  0
 22 72  1  0
 21 70  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 41 99  1  0
 41100  1  0
 41101  1  0
 20 67  1  0
 20 68  1  0
 20 69  1  0
 24 75  1  1
 37 94  1  0
 37 95  1  0
 36 92  1  0
 36 93  1  0
 34 89  1  0
 34 90  1  0
 25 76  1  1
 32 87  1  0
 32 88  1  0
 31 85  1  0
 31 86  1  0
 26 77  1  6
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 35 91  1  0
 45107  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       4.997   1.747   0.626  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.754   2.242  -0.143  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.198   3.441   0.678  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.631   1.119  -0.342  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.061   0.473   0.957  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.541   1.499   1.815  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.619   1.185   3.214  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.974   1.138   3.643  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.114   0.866   5.048  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.614   0.813   5.378  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.229   2.086   5.188  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.384   1.911   5.907  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.392   1.525   7.287  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.930   2.047   5.451  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.304   3.121   6.172  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.861   2.301   3.950  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.518   2.350   3.547  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.872  -0.472   0.673  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.111  -1.616  -0.350  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.119  -2.614   0.293  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.710  -0.945  -1.658  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.599  -0.197  -2.436  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.563  -1.086  -2.810  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.262  -1.668  -1.591  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.487  -2.533  -1.969  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.636  -1.990  -2.849  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.528  -0.842  -2.295  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.029  -1.080  -0.867  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.842   0.527  -2.380  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.677  -0.760  -3.155  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.445  -3.288  -3.169  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.600  -4.478  -2.679  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.165  -3.919  -2.605  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.554  -3.924  -4.038  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.696  -5.195  -4.675  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.239  -4.688  -1.653  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.009  -3.864  -1.260  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.280  -2.449  -0.638  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.024  -2.688   0.723  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.983   0.015  -1.415  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.203  -0.866  -1.026  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.384   0.743  -2.737  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.508   1.759  -2.579  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.163   2.817  -1.539  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.298   3.680  -1.455  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.725   1.226   1.547  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.625   1.081   0.034  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.638   2.587   0.919  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.124   3.212   1.744  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.852   4.317   0.624  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.212   3.750   0.314  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.789   1.691  -0.762  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.859  -0.066   1.474  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.133   0.220   3.393  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.702  -0.133   5.246  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.116   0.103   4.712  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.776   0.503   6.415  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.180   1.968   5.354  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.874   2.890   5.838  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.821   2.183   7.733  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.361   1.147   5.715  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.538   3.287   5.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.289   3.284   3.715  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.489   2.401   2.570  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.015   0.139   0.362  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.569  -0.905   1.633  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.577  -3.262  -0.462  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.645  -3.266   1.032  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.917  -2.131   0.852  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.046  -1.758  -2.318  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.982   0.173  -3.391  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.230   0.672  -1.883  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.173  -1.856  -3.470  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.268  -0.498  -3.406  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.639  -0.818  -1.012  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.971  -2.749  -1.007  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.233  -1.638  -3.807  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.212  -1.061  -0.138  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.753  -0.310  -0.576  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.553  -2.037  -0.780  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.006   0.627  -1.688  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.483   0.721  -3.397  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.553   1.331  -2.154  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.266  -0.066  -2.814  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.607  -3.358  -4.252  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.430  -3.316  -2.694  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.950  -4.776  -1.682  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.717  -5.352  -3.325  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.484  -3.716  -4.039  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.029  -3.193  -4.696  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.157  -5.838  -4.187  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.784  -4.980  -0.747  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.913  -5.634  -2.099  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.659  -3.752  -2.134  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.567  -4.483  -0.547  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.870  -3.374   0.641  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.434  -1.754   1.122  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.370  -3.119   1.484  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.326  -0.974   0.051  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.156  -0.479  -1.388  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.132  -1.864  -1.473  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.658   0.007  -3.503  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.542   1.317  -3.135  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.469   1.289  -2.351  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.676   2.254  -3.545  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.333   3.417  -1.937  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.022   4.504  -1.021  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   44    4                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2   40    5   52                                             
CONECT    5    4   18    6   53                                             
CONECT    6    5    7                                                       
CONECT    7    8   16    6   54                                             
CONECT    8    9    7                                                       
CONECT    9    8   10   12   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   58                                                       
CONECT   12   13   14    9   59                                             
CONECT   13   12   60                                                       
CONECT   14   15   16   12   61                                             
CONECT   15   14   62                                                       
CONECT   16   17    7   14   63                                             
CONECT   17   16   64                                                       
CONECT   18   19    5   65   66                                             
CONECT   19   18   21   38   20                                             
CONECT   20   19   67   68   69                                             
CONECT   21   19   22   40   70                                             
CONECT   22   21   23   71   72                                             
CONECT   23   24   22   73   74                                             
CONECT   24   23   38   25   75                                             
CONECT   25   24   33   26   76                                             
CONECT   26   31   25   27   77                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   81   82   83                                             
CONECT   30   27   84                                                       
CONECT   31   32   26   85   86                                             
CONECT   32   33   31   87   88                                             
CONECT   33   36   34   25   32                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   91                                                       
CONECT   36   37   33   92   93                                             
CONECT   37   38   36   94   95                                             
CONECT   38   19   39   24   37                                             
CONECT   39   38   96   97   98                                             
CONECT   40   21   41   42    4                                             
CONECT   41   40   99  100  101                                             
CONECT   42   43   40  102  103                                             
CONECT   43   44   42  104  105                                             
CONECT   44   43    2   45  106                                             
CONECT   45   44  107                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   39                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  224    0
END

RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
    4.9971    1.7470    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    2.2419   -0.1432 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1981    3.4409    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.1193   -0.3423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0614    0.4730    0.9567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5414    1.4992    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    1.1853    3.2137 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9738    1.1380    3.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.8657    5.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6137    0.8126    5.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    2.0864    5.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838    1.9111    5.9071 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3916    1.5247    7.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301    2.0471    5.4506 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3037    3.1208    6.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    2.3014    3.9502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5182    2.3499    3.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -0.4724    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -1.6163   -0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1190   -2.6143    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9452   -1.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5993   -0.1968   -2.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.0864   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.6679   -1.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4872   -2.5333   -1.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6364   -1.9896   -2.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₉

Average Mass

638.8830 Da

Monoisotopic Mass

638.43938 Da

IUPAC Name

(2S,3S,4R,5R,6S)-2-{[(1R,2R,5S,8R,9S,10S,13S,14R,17S,19R,20S)-17-hydroxy-5-(hydroxymethyl)-8-(2-hydroxypropan-2-yl)-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-20-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])[C@@]5([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])O[H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H62O9/c1-31(2)24(39)11-12-33(5)23-9-8-20-25-19(32(3,4)43)10-13-36(25,18-38)15-14-34(20,6)35(23,7)16-21(29(31)33)44-30-28(42)27(41)26(40)22(17-37)45-30/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21+,22+,23+,24+,25-,26+,27-,28+,29+,30+,33-,34-,35-,36-/m1/s1

InChI Key

AFVLZFSNNATKHV-NOZVFYKWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schefflera arboricola	JEOL database	Zhao, Z., et al, Chem. Pharm. Bull. 58, 1343 (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	2.31	ALOGPS
logP	2.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.67 m³·mol⁻¹	ChemAxon
Polarizability	71.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhao, Z., et al. (2010). Zhao, Z., et al, Chem. Pharm. Bull. 58, 1343 (2010). Chem. Pharm. Bull..

Showing NP-Card for schefflerin B (NP0039989)

MOL for NP0039989 (schefflerin B)

3D MOL for NP0039989 (schefflerin B)

3D SDF for NP0039989 (schefflerin B)

3D-SDF for NP0039989 (schefflerin B)

PDB for NP0039989 (schefflerin B)

3D PDB for NP0039989 (schefflerin B)

SMILES for NP0039989 (schefflerin B)

INCHI for NP0039989 (schefflerin B)

Structure for NP0039989 (schefflerin B)

3D Structure for NP0039989 (schefflerin B)