NP-MRD: Showing NP-Card for Wikstdaphnoid H (NP0351131)

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Record Information

Version

2.0

Created at

2025-06-06 17:27:53 UTC

Updated at

2025-06-06 20:00:36 UTC

NP-MRD ID

NP0351131

Natural Product DOI

https://doi.org/10.57994/4120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wikstdaphnoid H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03122309172D          

 50 57  0  0  1  0            999 V2000
    3.3471   -3.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -2.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4482   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -2.0020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9718   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -1.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3734   -1.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7795   -1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1268   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8793   -0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -0.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3928   -0.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6403   -0.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373   -0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    0.4959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3633    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -0.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5364   -0.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2518   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6755    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -1.7241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7612   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  1  0  0  0  0
 20 33  1  0  0  0  0
 23 34  1  6  0  0  0
 23 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  2  0  0  0  0
 36 47  1  0  0  0  0
 35 47  1  6  0  0  0
 48 36  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  1  0  0  0
  4 50  2  0  0  0  0
M  END


  Mrv2104 03122309172D          

 50 57  0  0  1  0            999 V2000
    3.3471   -3.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -2.7615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4482   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4051   -2.0020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9718   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -1.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3734   -1.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -1.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7795   -1.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1268   -1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8793   -0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -0.8449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3928   -0.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6403   -0.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9373   -0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    0.4959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3633    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -0.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0872   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -0.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5364   -0.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2518   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6773    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6755    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1062    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0206   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -1.7241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7612   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -3.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 20 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  6  0  0  0
 26 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  1  0  0  0  0
 20 33  1  0  0  0  0
 23 34  1  6  0  0  0
 23 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 39 46  2  0  0  0  0
 36 47  1  0  0  0  0
 35 47  1  6  0  0  0
 48 36  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  1  0  0  0
  4 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H](C)CCCCCCC[C@]34O[C@@H]5[C@]6([H])[C@@H]7O[C@]7(COC(=O)C7=CC=CC=C7)[C@@H](O)[C@](O)(C(=O)[C@@]1(C)O)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O10/c1-20(2)33-18-22(4)37-25-27(33)45-35(46-33,47-37)17-13-8-6-7-10-14-21(3)24-26(37)36(42,30(39)32(24,5)41)31(40)34(28(25)44-34)19-43-29(38)23-15-11-9-12-16-23/h9,11-12,15-16,21-22,24-28,31,40-42H,1,6-8,10,13-14,17-19H2,2-5H3/t21?,22-,24-,25-,26-,27-,28+,31-,32+,33-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
UGYDVEFVIBKYMX-OQTGCIQJSA-N

> <FORMULA>
C37H48O10

> <MOLECULAR_WEIGHT>
652.781

> <EXACT_MASS>
652.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.59084283942502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11,13-trihydroxy-2,13,15-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-9-yl]methyl benzoate

> <JCHEM_LOGP>
5.546645564666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.892354215856495

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613176504516035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7025672703488968

> <JCHEM_POLAR_SURFACE_AREA>
144.28000000000003

> <JCHEM_REFRACTIVITY>
167.71479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11,13-trihydroxy-2,13,15-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-9-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-23         0                                  
HETATM    1  O   UNK     0       6.248  -6.683   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.060  -5.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.570  -5.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.630  -5.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.223  -3.737   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.281  -4.856   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.906  -2.966   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       8.164  -2.077   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       5.476  -3.719   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.188  -2.206   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       3.828  -3.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.970  -2.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.222  -3.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.019  -2.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.507  -0.879   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.513   0.691   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.736   1.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.232   2.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.659   1.421   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.301   0.922   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.375  -0.280   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.639  -1.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.200  -0.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.662  -0.810   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.350  -0.987   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.100   0.926   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.278   0.144   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.434  -1.222   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.896  -1.301   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.596   0.562   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.047   0.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.659   1.677   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.190   2.030   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0       6.747   0.501   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       9.707  -0.397   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.335  -1.803   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.670  -2.570   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.002  -1.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.999  -0.258   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.331   0.515   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.328   2.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.660   2.828   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.995   2.061   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.998   0.521   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.666  -0.252   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.664   0.510   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.239  -0.556   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.710  -3.218   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.754  -4.350   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.479  -6.456   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6    7   48                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   22                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   33                                             
CONECT   21   20   22                                                       
CONECT   22   21    7   23   28                                             
CONECT   23   22   24   34   35                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27   30   33                                             
CONECT   27   26   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   20                                                       
CONECT   34   23                                                            
CONECT   35   23   36   47                                                  
CONECT   36   35   37   47   48                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   39                                                            
CONECT   47   36   35                                                       
CONECT   48   36    5   49                                                  
CONECT   49   48                                                            
CONECT   50    4                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₁₀

Average Mass

652.7810 Da

Monoisotopic Mass

652.32475 Da

IUPAC Name

[(1R,2R,4R,5R,6S,7S,9R,10S,11S,13S,14R,15R,23S,25R)-10,11,13-trihydroxy-2,13,15-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1^{4,23}.1^{5,23}.0^{1,6}.0^{7,9}.0^{11,25}]heptacosan-9-yl]methyl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H](C)CCCCCCC[C@]34O[C@@H]5[C@]6([H])[C@@H]7O[C@]7(COC(=O)C7=CC=CC=C7)[C@@H](O)[C@](O)(C(=O)[C@@]1(C)O)[C@]2([H])[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C

InChI Identifier

InChI=1S/C37H48O10/c1-20(2)33-18-22(4)37-25-27(33)45-35(46-33,47-37)17-13-8-6-7-10-14-21(3)24-26(37)36(42,30(39)32(24,5)41)31(40)34(28(25)44-34)19-43-29(38)23-15-11-9-12-16-23/h9,11-12,15-16,21-22,24-28,31,40-42H,1,6-8,10,13-14,17-19H2,2-5H3/t21?,22-,24-,25-,26-,27-,28+,31-,32+,33-,34+,35-,36-,37-/m1/s1

InChI Key

UGYDVEFVIBKYMX-OQTGCIQJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	244352491@qq.com	Sun Yat-sen University	huangd89	2025-05-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Wikstroemia Wikstroemia chamaedaphne		Not Available

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	5.55	ChemAxon
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	167.71 m³·mol⁻¹	ChemAxon
Polarizability	69.59 Å³	ChemAxon
Number of Rings	8	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Wikstdaphnoid H (NP0351131)

MOL for NP0351131 (Wikstdaphnoid H)

3D MOL for NP0351131 (Wikstdaphnoid H)

3D SDF for NP0351131 (Wikstdaphnoid H)

3D-SDF for NP0351131 (Wikstdaphnoid H)

PDB for NP0351131 (Wikstdaphnoid H)

3D PDB for NP0351131 (Wikstdaphnoid H)

SMILES for NP0351131 (Wikstdaphnoid H)

INCHI for NP0351131 (Wikstdaphnoid H)

Structure for NP0351131 (Wikstdaphnoid H)

3D Structure for NP0351131 (Wikstdaphnoid H)