NP-MRD: Showing NP-Card for salpichrolide S (NP0042998)

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Record Information

Version

1.0

Created at

2021-06-21 00:31:02 UTC

Updated at

2021-06-30 00:18:25 UTC

NP-MRD ID

NP0042998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salpichrolide S

Provided By

JEOL Database JEOL Logo

Description

salpichrolide S is found in S. origanifolia and S. tristis var. lehmannii. It was first documented in 2013 (Nicotra, V. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102313D          

 92 99  0  0  0  0            999 V2000
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    5.4316   -0.4051   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3432    0.1709   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -0.3295    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.1689    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.1686    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.6773   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102313D          

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M  END
> <DATABASE_ID>
NP0042998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@]34O[C@@]3([H])C([H])([H])[C@@]3([H])C5=C(C([H])=C(C([H])=C5[H])[C@]([H])(C([H])([H])[H])[C@]5([H])O[C@@]([H])(O[H])[C@]6(O[C@@]6(C([H])([H])[H])C5([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]24C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O10/c1-16(22-14-31(2)33(4,44-31)30(39)41-22)17-7-9-19-18(12-17)8-10-21-20(19)13-25-34(43-25)11-5-6-24(32(21,34)3)42-29-28(38)27(37)26(36)23(15-35)40-29/h7,9,12,16,20-30,35-39H,5-6,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
FHQGOCXBOGJDOQ-RGDXCROQSA-N

> <FORMULA>
C34H48O10

> <MOLECULAR_WEIGHT>
616.748

> <EXACT_MASS>
616.324747746

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.84588845003279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2S,3S,7R,9S,11R)-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-12(17),13,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.2258755863333333

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.244297755890825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.13122059394311

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440895165

> <JCHEM_POLAR_SURFACE_AREA>
153.9

> <JCHEM_REFRACTIVITY>
156.39910000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2S,3S,7R,9S,11R)-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-12(17),13,15-trien-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
    6.4373    0.6907   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.4051   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3432    0.1709   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -0.3295    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    0.1689    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026    1.1686    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.6773   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842    1.1882   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    2.7702   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    2.4078   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    1.9805    1.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    1.7975    2.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9495    1.0633    3.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.5580    4.1660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4600    0.9679    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    2.3937    3.5137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3681    3.1050    4.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    3.1018    3.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    3.6519    2.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    2.9347    1.3810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0037    1.5895    1.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    1.3364   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6425    2.1262   -0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    1.8798   -1.7568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3698    2.8173   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925    2.6591   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696    0.4061   -1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9503    0.1479   -3.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.5056   -1.5782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8273   -1.8744   -1.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.1601   -0.2003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6902   -0.9775    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    2.9083    2.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5894    4.3583    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.1069   -2.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8595   -1.6730   -3.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -2.5033   -4.6418 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1635   -3.1624   -5.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -1.8837   -5.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -3.0250   -4.4172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2545   -4.1883   -5.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -2.7185   -3.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0619   -1.8019   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -2.2189   -2.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3254    0.2649   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    1.4238   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780    1.2301   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -1.1653   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -1.1202    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.2479    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.5979   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    2.9183   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    3.7132   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    3.2338   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    1.5614   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.9780    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    2.7869    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -0.0141    3.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    1.1763    4.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.5626    5.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    2.6217    5.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    4.1326    4.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    2.0776    3.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397    3.6955    4.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    4.7272    2.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    3.5401    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    3.4636    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    1.5617   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    2.1553   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371    3.8606   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    2.6391   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7532    2.7068   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273    0.1554   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0745   -0.8221   -3.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -0.4272   -2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -2.3822   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815   -0.4082    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.6426    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    4.7604    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914    5.0539    2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    4.4156    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -0.3980   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.8627   -4.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -2.3147   -3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660   -2.4745   -5.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -4.0424   -5.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6680   -3.4801   -6.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -5.1274   -4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -4.1871   -6.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -4.1722   -5.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -3.6406   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.6700   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 32  1  0
 11 10  1  0
 12  6  1  0
  7  9  1  0
  9 10  1  0
 25 26  1  0
 19 18  1  0
  7  6  2  0
 22 31  1  0
  6  5  1  0
 31 29  1  0
  5  4  2  0
 29 27  1  0
  4  3  1  0
 27 24  1  0
  3  8  2  0
  8  7  1  0
 19 20  1  0
  3  2  1  0
 18 17  1  0
  2 35  1  0
 35 44  1  0
 17 16  1  0
 33 20  1  0
 33 16  1  0
 24 23  1  0
 23 22  1  0
 35 36  1  0
 44 42  1  0
 42 40  1  0
 40 37  1  0
 37 36  1  0
 20 21  1  0
 16 15  1  6
 14 15  1  0
 27 28  1  0
  2  1  1  0
 33 11  1  0
 35 82  1  6
 16 14  1  0
 37 39  1  0
 40 39  1  0
 14 13  1  0
 37 38  1  6
 13 12  1  0
 40 41  1  6
 11 12  1  0
 42 43  1  0
 29 30  1  0
 33 34  1  1
 24 25  1  0
 22 21  1  0
 22 68  1  6
 27 73  1  1
 28 74  1  0
 29 75  1  6
 30 76  1  0
 31 77  1  1
 32 78  1  0
 25 70  1  0
 25 71  1  0
 24 69  1  6
 26 72  1  0
 19 65  1  0
 19 66  1  0
 18 63  1  0
 18 64  1  0
 17 61  1  0
 17 62  1  0
 20 67  1  6
 14 60  1  1
 13 58  1  0
 13 59  1  0
 11 56  1  6
 12 57  1  1
  9 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
  5 50  1  0
  4 49  1  0
  8 51  1  0
  2 48  1  1
 42 91  1  1
 36 83  1  0
 36 84  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 43 92  1  0
 34 79  1  0
 34 80  1  0
 34 81  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       6.437   0.691  -1.725  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.432  -0.405  -1.354  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.343   0.171  -0.449  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.177  -0.330   0.848  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.177   0.169   1.689  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.303   1.169   1.248  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.470   1.677  -0.052  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.484   1.188  -0.886  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.549   2.770  -0.515  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.108   2.408  -0.172  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.119   1.980   1.306  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.212   1.798   2.110  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.950   1.063   3.437  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.258   1.558   4.166  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.460   0.968   3.645  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.341   2.394   3.514  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.368   3.105   4.356  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.723   3.102   3.653  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.630   3.652   2.228  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.558   2.935   1.381  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.004   1.589   1.164  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.492   1.336  -0.154  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.643   2.126  -0.438  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.169   1.880  -1.757  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.370   2.817  -1.937  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.293   2.659  -0.857  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.570   0.406  -1.934  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.950   0.148  -3.289  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.393  -0.506  -1.578  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.827  -1.874  -1.615  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.842  -0.160  -0.200  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.690  -0.978   0.062  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.147   2.908   2.080  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.589   4.358   2.151  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.809  -1.107  -2.590  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.859  -1.673  -3.555  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.226  -2.503  -4.642  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.163  -3.162  -5.604  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.095  -1.884  -5.260  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.807  -3.025  -4.417  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.255  -4.188  -5.181  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.127  -2.719  -3.101  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.062  -1.802  -3.281  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.029  -2.219  -2.117  0.00  0.00           O+0
HETATM   45  H   UNK     0       7.325   0.265  -2.203  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.004   1.424  -2.414  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.778   1.230  -0.834  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.976  -1.165  -0.776  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.826  -1.120   1.218  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.104  -0.248   2.689  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.592   1.598  -1.888  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.632   2.918  -1.598  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.837   3.713  -0.036  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.541   3.234  -0.475  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.189   1.561  -0.808  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.569   0.978   1.242  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.607   2.787   2.374  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.829  -0.014   3.264  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.822   1.176   4.093  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.140   1.563   5.241  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.472   2.622   5.335  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.045   4.133   4.554  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.115   2.078   3.619  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.440   3.696   4.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.424   4.727   2.266  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.614   3.540   1.759  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.481   3.464   0.424  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.690   1.562  -0.869  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.413   2.155  -2.504  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.037   3.861  -1.918  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.895   2.639  -2.880  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.753   2.707  -0.044  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.427   0.155  -1.298  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.074  -0.822  -3.337  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.606  -0.427  -2.338  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.101  -2.382  -1.199  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.582  -0.408   0.572  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.333  -0.643   0.912  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.368   4.760   1.158  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.291   5.054   2.619  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.323   4.416   2.751  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.160  -0.398  -3.120  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.436  -0.863  -4.013  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.557  -2.315  -3.002  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.966  -2.474  -5.891  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.620  -4.042  -5.140  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.668  -3.480  -6.526  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.588  -5.127  -4.729  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.561  -4.187  -6.232  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.159  -4.172  -5.166  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.702  -3.641  -2.690  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.714  -1.670  -2.383  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3   35    1   48                                             
CONECT    3    4    8    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    6    4   50                                                  
CONECT    6   12    7    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    3    7   51                                                  
CONECT    9    7   10   52   53                                             
CONECT   10   11    9   54   55                                             
CONECT   11   10   33   12   56                                             
CONECT   12    6   13   11   57                                             
CONECT   13   14   12   58   59                                             
CONECT   14   15   16   13   60                                             
CONECT   15   16   14                                                       
CONECT   16   17   33   15   14                                             
CONECT   17   18   16   61   62                                             
CONECT   18   19   17   63   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   33   21   67                                             
CONECT   21   20   22                                                       
CONECT   22   31   23   21   68                                             
CONECT   23   24   22                                                       
CONECT   24   27   23   25   69                                             
CONECT   25   26   24   70   71                                             
CONECT   26   25   72                                                       
CONECT   27   29   24   28   73                                             
CONECT   28   27   74                                                       
CONECT   29   31   27   30   75                                             
CONECT   30   29   76                                                       
CONECT   31   32   22   29   77                                             
CONECT   32   31   78                                                       
CONECT   33   20   16   11   34                                             
CONECT   34   33   79   80   81                                             
CONECT   35    2   44   36   82                                             
CONECT   36   35   37   83   84                                             
CONECT   37   40   36   39   38                                             
CONECT   38   37   85   86   87                                             
CONECT   39   37   40                                                       
CONECT   40   42   37   39   41                                             
CONECT   41   40   88   89   90                                             
CONECT   42   44   40   43   91                                             
CONECT   43   42   92                                                       
CONECT   44   35   42                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  198    0
END

RDKit          3D

92 99  0  0  0  0  0  0  0  0999 V2000
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 34 80  1  0
 34 81  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₀

Average Mass

616.7480 Da

Monoisotopic Mass

616.32475 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2S,3S,7R,9S,11R)-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-12(17),13,15-trien-3-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([H])([H])C([H])([H])[C@]34O[C@@]3([H])C([H])([H])[C@@]3([H])C5=C(C([H])=C(C([H])=C5[H])[C@]([H])(C([H])([H])[H])[C@]5([H])O[C@@]([H])(O[H])[C@]6(O[C@@]6(C([H])([H])[H])C5([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]24C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C34H48O10/c1-16(22-14-31(2)33(4,44-31)30(39)41-22)17-7-9-19-18(12-17)8-10-21-20(19)13-25-34(43-25)11-5-6-24(32(21,34)3)42-29-28(38)27(37)26(36)23(15-35)40-29/h7,9,12,16,20-30,35-39H,5-6,8,10-11,13-15H2,1-4H3/t16-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-/m0/s1

InChI Key

FHQGOCXBOGJDOQ-RGDXCROQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + D₂O ( 95 : 5 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + D₂O ( 95 : 5 ), 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
Salpichroa origanifolia	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013)
Spinus tristis var. lehmannii	JEOL database	Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013)

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	2.16	ALOGPS
logP	2.23	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.4 m³·mol⁻¹	ChemAxon
Polarizability	66.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

Nicotra, V. E., et al. (2013). Nicotra, V. E., et al, J. Nat. Prod. 76, 2219 (2013). J. Nat. Prod..

Showing NP-Card for salpichrolide S (NP0042998)

MOL for NP0042998 (salpichrolide S)

3D MOL for NP0042998 (salpichrolide S)

3D SDF for NP0042998 (salpichrolide S)

3D-SDF for NP0042998 (salpichrolide S)

PDB for NP0042998 (salpichrolide S)

3D PDB for NP0042998 (salpichrolide S)

SMILES for NP0042998 (salpichrolide S)

INCHI for NP0042998 (salpichrolide S)

Structure for NP0042998 (salpichrolide S)

3D Structure for NP0042998 (salpichrolide S)