NP-MRD: Showing NP-Card for (-)-Periperoxide B (NP0073647)

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Record Information

Version

2.0

Created at

2022-04-28 18:52:31 UTC

Updated at

2022-04-28 18:52:31 UTC

NP-MRD ID

NP0073647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Periperoxide B

Description

(2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[(1S)-1-[(1S,2R,5S,10R,11S,14R,15S)-14-hydroxy-5-{[(2S,6R)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Periperoxide B is found in Periploca forrestii, Periploca forrestii Schltr. and Periploca sepium Bge. . Based on a literature review very few articles have been published on (2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[(1S)-1-[(1S,2R,5S,10R,11S,14R,15S)-14-hydroxy-5-{[(2S,6R)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220522D          

 97108  0  0  1  0            999 V2000
   18.8711    4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0510    5.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4437    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6565    5.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0492    6.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2620    5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0820    5.1930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6893    4.6346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4765    4.8813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0838    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2966    4.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5093    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1148    4.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2947    4.9463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5846    5.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2934    4.0636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5790    3.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8645    4.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    3.6511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1500    2.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    2.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7211    2.8261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7211    3.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4356    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761    4.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2718    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9138    3.2386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2718    2.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0761    2.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    3.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    3.9530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2638    3.2386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6763    2.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5013    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    1.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263    3.9530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2013    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    4.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2013    5.3820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0263    5.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4388    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    6.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5513    6.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    6.8109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3138    6.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7263    5.3820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5513    5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2513    3.9530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1612    4.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2513    5.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3987    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    2.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6362    3.2386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2237    3.9530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3987    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    4.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237    5.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    3.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    3.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8383    5.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4455    5.0630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2656    4.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8729    3.6995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6601    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8401    4.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2328    5.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4128    6.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6273    4.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2346    4.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6929    2.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
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  7 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  1  0  0  0
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M  END

     RDKit          3D

209220  0  0  0  0  0  0  0  0999 V2000
   19.3774    6.5629   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1688    3.1703    0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3180    3.2494    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9874    3.5906    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    3.5014    0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5585    2.2024    0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0303   -0.0339    0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3785   -1.0442   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099   -0.0578    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7760   -0.7884    2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5922   -1.6171    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1694   -1.6896    2.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2957   -2.7882    2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9319   -0.2141   -1.8343 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0781    1.0281   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    0.8707   -1.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0472    1.9496   -1.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9017   -0.4382   -1.5462 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220522D          

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M  END
> <DATABASE_ID>
NP0073647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3OC)O[C@@H]3[C@@H](C)O[C@]4(C[C@H]3OC)CO[C@@H]3C[C@H](O[C@@H](C)[C@@]5(O)CC[C@H]6[C@@H]7CC=C8C[C@H](CC[C@]8(C)[C@H]7CC[C@]56C)O[C@H]5O[C@H](C)C=C(OC)C5=O)O[C@H](C)[C@H]3OO4)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C71H112O26/c1-34-25-49(76-12)60(74)67(82-34)90-44-19-22-68(10)43(26-44)17-18-45-46(68)20-23-69(11)47(45)21-24-71(69,75)41(8)88-56-31-53-66(39(6)87-56)96-97-70(33-81-53)32-54(80-16)65(40(7)95-70)94-59-30-52(79-15)63(37(4)86-59)92-55-27-48(73)61(35(2)83-55)91-57-29-51(78-14)64(38(5)85-57)93-58-28-50(77-13)62(36(3)84-58)89-42(9)72/h17,25,34-41,44-48,50-59,61-67,73,75H,18-24,26-33H2,1-16H3/t34-,35-,36-,37-,38-,39-,40-,41+,44+,45-,46+,47+,48-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+/m1/s1

> <INCHI_KEY>
XMRMWAHPQIKBRO-OLKTWSSMSA-N

> <FORMULA>
C71H112O26

> <MOLECULAR_WEIGHT>
1381.651

> <EXACT_MASS>
1380.744183726

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
152.2630158130362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[(1S)-1-[(1S,2R,5S,10R,11S,14R,15S)-14-hydroxy-5-{[(2S,6R)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
8.609003729333335

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.072732896564816

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.347148041894204

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2593455675946883

> <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

> <JCHEM_REFRACTIVITY>
339.67119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-[(2S,4R,5R,5'aR,6R,7'S,9'R,9'aR)-7'-[(1S)-1-[(1S,2R,5S,10R,11S,14R,15S)-14-hydroxy-5-{[(2S,6R)-4-methoxy-6-methyl-3-oxo-2,6-dihydropyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      35.226   8.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.562  10.033   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.428  11.075   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.959  10.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.825  11.657   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.356  11.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.020   9.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.153   8.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.623   9.112   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.756   8.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.287   7.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.817   7.148   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.348   6.688   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.214   7.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.550   9.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.225  10.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.069   8.999   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.681   7.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.347   6.815   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.014   7.585   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.680   6.815   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.680   5.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.346   4.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.013   5.275   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.013   6.815   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.346   7.585   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.809   7.776   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.307   7.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.639   6.045   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.307   4.658   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      18.809   4.315   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.869   7.379   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.329   7.379   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.559   6.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.329   4.712   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.869   4.712   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.559   3.378   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.329   2.044   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.019   6.045   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.249   7.379   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.709   7.379   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.939   8.713   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.709  10.046   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.249  10.046   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.019   8.713   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.019  11.380   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.939  11.380   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.399  11.380   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.629  12.714   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.089  12.714   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.319  11.380   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.089  10.046   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.629  10.046   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.319   8.713   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.779  11.380   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.009  10.046   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.779   8.713   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.009   7.379   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.469   7.379   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.301   8.713   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.469  10.046   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.841   8.713   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.301   6.045   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.841   6.045   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.611   4.712   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.151   4.712   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.921   6.045   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.151   7.379   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -2.611   7.379   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -4.921   8.713   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -4.151  10.046   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.461   6.045   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.231   7.379   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -8.771   7.379   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -6.461   8.713   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.921   3.378   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.779   6.045   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       2.009   4.712   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.319  14.047   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       7.399   8.713   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       6.629   7.379   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      13.559   8.713   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.346   2.965   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      25.347   5.275   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      26.649   6.046   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      27.723   6.271   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      37.031  10.493   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      38.165   9.451   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      37.829   7.948   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      38.963   6.906   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      40.432   7.366   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      40.768   8.869   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      39.635   9.912   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      39.970  11.414   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      42.238   9.330   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      43.371   8.287   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      38.627   5.403   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   87                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   86                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19   85                                             
CONECT   19   18   20   84                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   83                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32   36                                             
CONECT   30   29   31                                                       
CONECT   31   30   24                                                       
CONECT   32   29   33                                                       
CONECT   33   32   34   82                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   80                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   40                                                       
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   79                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52   48                                                       
CONECT   54   52                                                            
CONECT   55   51   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   77                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   76                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68   64                                                       
CONECT   70   68   71                                                       
CONECT   71   70                                                            
CONECT   72   67   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   66                                                            
CONECT   77   58   78                                                       
CONECT   78   77                                                            
CONECT   79   50                                                            
CONECT   80   42   81                                                       
CONECT   81   80                                                            
CONECT   82   33                                                            
CONECT   83   23                                                            
CONECT   84   19                                                            
CONECT   85   18                                                            
CONECT   86   14                                                            
CONECT   87    2   88                                                       
CONECT   88   87   89   93                                                  
CONECT   89   88   90                                                       
CONECT   90   89   91   97                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   95                                                  
CONECT   93   92   88   94                                                  
CONECT   94   93                                                            
CONECT   95   92   96                                                       
CONECT   96   95                                                            
CONECT   97   90                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  216    0
END

View in JSmol

Synonyms

Value

Source

(2R,3R,4S,6S)-6-{[(2R,3R,4S,6S)-6-{[(2R,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-[(2S,4R,5R,5'ar,6R,7's,9'r,9'ar)-7'-[(1S)-1-[(1S,2R,5S,10R,11S,14R,15S)-14-hydroxy-5-{[(2S,6R)-4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetic acid

Generator

Chemical Formula

C₇₁H₁₁₂O₂₆

Average Mass

1381.6510 Da

Monoisotopic Mass

1380.74418 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3OC)O[C@@H]3[C@@H](C)O[C@]4(C[C@H]3OC)CO[C@@H]3C[C@H](O[C@@H](C)[C@@]5(O)CC[C@H]6[C@@H]7CC=C8C[C@H](CC[C@]8(C)[C@H]7CC[C@]56C)O[C@H]5O[C@H](C)C=C(OC)C5=O)O[C@H](C)[C@H]3OO4)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)O1

InChI Identifier

InChI=1S/C71H112O26/c1-34-25-49(76-12)60(74)67(82-34)90-44-19-22-68(10)43(26-44)17-18-45-46(68)20-23-69(11)47(45)21-24-71(69,75)41(8)88-56-31-53-66(39(6)87-56)96-97-70(33-81-53)32-54(80-16)65(40(7)95-70)94-59-30-52(79-15)63(37(4)86-59)92-55-27-48(73)61(35(2)83-55)91-57-29-51(78-14)64(38(5)85-57)93-58-28-50(77-13)62(36(3)84-58)89-42(9)72/h17,25,34-41,44-48,50-59,61-67,73,75H,18-24,26-33H2,1-16H3/t34-,35-,36-,37-,38-,39-,40-,41+,44+,45-,46+,47+,48-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+/m1/s1

InChI Key

XMRMWAHPQIKBRO-OLKTWSSMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Periploca forrestii	LOTUS Database	35616633
Periploca forrestii Schltr.	Plant	KNApSAcK
Periploca sepium BGE.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
17-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Dihydropyranone
Pyran
Oxane
Tertiary alcohol
Cyclic alcohol
Dialkyl peroxide
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	8.61	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	277.66 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	339.67 m³·mol⁻¹	ChemAxon
Polarizability	152.26 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154497180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Periperoxide B (NP0073647)

MOL for NP0073647 ((-)-Periperoxide B)

3D MOL for NP0073647 ((-)-Periperoxide B)

3D SDF for NP0073647 ((-)-Periperoxide B)

3D-SDF for NP0073647 ((-)-Periperoxide B)

PDB for NP0073647 ((-)-Periperoxide B)

3D PDB for NP0073647 ((-)-Periperoxide B)

SMILES for NP0073647 ((-)-Periperoxide B)

INCHI for NP0073647 ((-)-Periperoxide B)

Structure for NP0073647 ((-)-Periperoxide B)

3D Structure for NP0073647 ((-)-Periperoxide B)