NP-MRD: Showing NP-Card for 3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+ (NP0037682)

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Record Information

Version

2.0

Created at

2021-06-20 20:33:04 UTC

Updated at

2021-06-30 00:10:01 UTC

NP-MRD ID

NP0037682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+

Provided By

JEOL Database JEOL Logo

Description

3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+ is found in Launaea arborescens. 3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+ was first documented in 2008 (Bitam, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122333D          

 76 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 21 22  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 31  2  0
 31 30  1  0
 32 33  2  0
 30 28  1  0
 25 38  1  0
 23 10  1  0
 10 11  1  0
 23 24  1  0
 10  8  1  0
  8  7  2  0
 25 24  2  0
  7  6  1  0
 40 39  1  0
 38 39  1  0
 40  6  1  0
 28 27  1  0
 33 34  1  0
 28 29  2  0
 31 32  1  0
 12 21  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 40  2  1  0
 21 19  1  0
  8  9  1  0
 19 17  1  0
  2  1  2  3
 17 14  1  0
  3  4  2  0
 14 13  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 15 16  1  0
 14 15  1  0
 12 11  1  0
 37 71  1  0
 32 67  1  0
 33 68  1  0
 36 70  1  0
 30 65  1  0
 30 66  1  0
 35 69  1  0
 12 49  1  6
 17 54  1  1
 18 55  1  0
 19 56  1  6
 20 57  1  0
 21 58  1  1
 22 59  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
 23 60  1  0
 23 61  1  0
 10 48  1  1
 24 62  1  0
  7 44  1  0
 39 74  1  0
 39 75  1  0
 38 72  1  0
 38 73  1  0
 40 76  1  1
  6 43  1  1
  9 45  1  0
  9 46  1  0
  9 47  1  0
  1 41  1  0
  1 42  1  0
 26 63  1  0
 26 64  1  0
 16 53  1  0
M  END


  Mrv1652306202122333D          

 76 79  0  0  0  0            999 V2000
    1.4895   -2.0671   -6.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -2.3632   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -3.6983   -4.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -4.6086   -5.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.7285   -3.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -2.5345   -2.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5879   -2.8821   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.4735   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0688   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -1.4641   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5006   -2.2251    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.7076    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1408   -0.3959    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.1775    3.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2775    1.6354    3.7271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3337    2.3750    4.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.6367    4.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4482   -0.0997    5.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.0994    4.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7119   -2.8732    5.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.6484    3.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9760    3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -0.5290   -0.3158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2918    0.6140   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.0136   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    2.2363   -3.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3537    2.7167   -2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    3.9868   -3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.6822   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    4.4283   -2.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7690    3.8808   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    4.4090   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    3.9048    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    2.8682    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.3439    2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    2.3307   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.8327   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3226   -2.7745 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1254   -0.5501   -4.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9036   -1.4893   -4.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1100   -1.0824   -6.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -2.8083   -7.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -2.2732   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -3.6089   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -3.6426   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.7447   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.2739   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.8071   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.6974    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.1743    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    1.7095    4.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    2.1187    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.8710    5.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5922    5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.7838    6.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.1920    4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.8072    5.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -2.7355    3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -4.2281    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.0992   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.0651    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1996   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.9684   -4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.0107   -2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    5.5237   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    4.1492   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    5.2223   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    4.3310    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.7094    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.5249   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    2.4014   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    1.0834   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.2813   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1277   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.1080   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.8924   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 31  2  0  0  0  0
 31 30  1  0  0  0  0
 32 33  2  0  0  0  0
 30 28  1  0  0  0  0
 25 38  1  0  0  0  0
 23 10  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  2  0  0  0  0
 25 24  2  0  0  0  0
  7  6  1  0  0  0  0
 40 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40  6  1  0  0  0  0
 28 27  1  0  0  0  0
 33 34  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 12 21  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 40  2  1  0  0  0  0
 21 19  1  0  0  0  0
  8  9  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  2  3  0  0  0
 17 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 13  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 12  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 37 71  1  0  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 36 70  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 35 69  1  0  0  0  0
 12 49  1  6  0  0  0
 17 54  1  1  0  0  0
 18 55  1  0  0  0  0
 19 56  1  6  0  0  0
 20 57  1  0  0  0  0
 21 58  1  1  0  0  0
 22 59  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 14 50  1  6  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 10 48  1  1  0  0  0
 24 62  1  0  0  0  0
  7 44  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 40 76  1  1  0  0  0
  6 43  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 16 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037682

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-15-11-22-20(16(2)28(36)38-22)9-5-18(14-37-24(32)12-17-3-7-19(31)8-4-17)6-10-21(15)39-29-27(35)26(34)25(33)23(13-30)40-29/h3-4,6-8,11,20-23,25-27,29-31,33-35H,2,5,9-10,12-14H2,1H3/b15-11-,18-6+/t20-,21-,22+,23+,25+,26-,27+,29+/m0/s1

> <INCHI_KEY>
XASINTHDSBCCBZ-WEWVQHNDSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27574325130662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aS,9S,11aR)-10-methyl-3-methylidene-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-yl]methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5056486856666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210834633020124

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495584853103924

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239913

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
141.5042

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,9S,11aR)-10-methyl-3-methylidene-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
    1.4895   -2.0671   -6.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -2.3632   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -3.6983   -4.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -4.6086   -5.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.7285   -3.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -2.5345   -2.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5879   -2.8821   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.4735   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0688   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -1.4641   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5006   -2.2251    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.7076    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1408   -0.3959    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.1775    3.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2775    1.6354    3.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    2.3750    4.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.6367    4.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4482   -0.0997    5.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.0994    4.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7119   -2.8732    5.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.6484    3.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9760    3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -0.5290   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    0.6140   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.0136   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    2.2363   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    2.7167   -2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    3.9868   -3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.6822   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    4.4283   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    3.8808   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    4.4090   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    3.9048    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    2.8682    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.3439    2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    2.3307   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.8327   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3226   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -0.5501   -4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -1.4893   -4.0072 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1100   -1.0824   -6.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -2.8083   -7.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346   -2.2732   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -3.6089   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -3.6426   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -3.7447   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -2.2739   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -0.8071   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.6974    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.1743    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    1.7095    4.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    2.1187    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.8710    5.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5922    5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.7838    6.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0226   -2.1920    4.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -3.8072    5.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -2.7355    3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158   -4.2281    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.0992   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.0651    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1996   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.9684   -4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.0107   -2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    5.5237   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    4.1492   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    5.2223   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    4.3310    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.7094    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.5249   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    2.4014   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    1.0834   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.2813   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1277   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.1080   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.8924   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 19 20  1  0
 21 22  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 31  2  0
 31 30  1  0
 32 33  2  0
 30 28  1  0
 25 38  1  0
 23 10  1  0
 10 11  1  0
 23 24  1  0
 10  8  1  0
  8  7  2  0
 25 24  2  0
  7  6  1  0
 40 39  1  0
 38 39  1  0
 40  6  1  0
 28 27  1  0
 33 34  1  0
 28 29  2  0
 31 32  1  0
 12 21  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 40  2  1  0
 21 19  1  0
  8  9  1  0
 19 17  1  0
  2  1  2  3
 17 14  1  0
  3  4  2  0
 14 13  1  0
 25 26  1  0
 26 27  1  0
 13 12  1  0
 15 16  1  0
 14 15  1  0
 12 11  1  0
 37 71  1  0
 32 67  1  0
 33 68  1  0
 36 70  1  0
 30 65  1  0
 30 66  1  0
 35 69  1  0
 12 49  1  6
 17 54  1  1
 18 55  1  0
 19 56  1  6
 20 57  1  0
 21 58  1  1
 22 59  1  0
 15 51  1  0
 15 52  1  0
 14 50  1  6
 23 60  1  0
 23 61  1  0
 10 48  1  1
 24 62  1  0
  7 44  1  0
 39 74  1  0
 39 75  1  0
 38 72  1  0
 38 73  1  0
 40 76  1  1
  6 43  1  1
  9 45  1  0
  9 46  1  0
  9 47  1  0
  1 41  1  0
  1 42  1  0
 26 63  1  0
 26 64  1  0
 16 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.490  -2.067  -6.454  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.899  -2.363  -5.215  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.402  -3.698  -4.833  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.682  -4.609  -5.590  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.506  -3.728  -3.479  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.950  -2.535  -2.890  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.588  -2.882  -2.346  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.068  -2.474  -1.237  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.446  -3.069  -0.991  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.318  -1.464  -0.154  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.501  -2.225   1.059  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.289  -1.708   2.136  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.141  -0.396   2.490  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.693   0.178   3.500  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.278   1.635   3.727  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.375   4.346  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.586  -0.637   4.797  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.448  -0.100   5.806  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.948  -2.099   4.517  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.712  -2.873   5.702  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.131  -2.648   3.344  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.585  -3.976   3.042  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.537  -0.529  -0.316  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.292   0.614  -1.266  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.024   1.014  -2.328  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.654   2.236  -3.159  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.354   2.717  -2.798  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.077   3.987  -3.188  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.824   4.682  -3.868  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.303   4.428  -2.756  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.769   3.881  -1.425  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.271   4.409  -0.223  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.703   3.905   1.007  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.629   2.868   1.036  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.075   2.344   2.213  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.130   2.331  -0.143  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.700   2.833  -1.372  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.294   0.323  -2.775  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.125  -0.550  -4.027  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.904  -1.489  -4.007  0.00  0.00           C+0
HETATM   41  H   UNK     0       1.110  -1.082  -6.705  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.529  -2.808  -7.249  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.635  -2.273  -2.089  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.071  -3.609  -2.977  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.455  -3.643  -0.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.766  -3.745  -1.791  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.196  -2.274  -0.921  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.559  -0.807  -0.044  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.340  -1.697   1.814  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.735   0.174   3.153  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.621   1.710   4.350  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.041   2.119   2.775  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.564   1.871   5.159  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.437  -0.592   5.192  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.469  -0.784   6.509  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.023  -2.192   4.314  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.792  -3.807   5.419  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.924  -2.736   3.630  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.116  -4.228   2.220  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.442  -1.099  -0.516  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.754  -0.065   0.655  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.410   1.200  -0.998  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.627   1.968  -4.221  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.413   3.011  -2.994  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.307   5.524  -2.696  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.006   4.149  -3.550  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.548   5.222  -0.236  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.314   4.331   1.927  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.543   2.709   2.953  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.857   1.525  -0.105  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.100   2.401  -2.287  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.060   1.083  -2.976  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.723  -0.281  -1.969  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.049  -1.128  -4.167  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.051   0.108  -4.903  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.985  -0.892  -3.964  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    3   40    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6    7   40    5   43                                             
CONECT    7    8    6   44                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   45   46   47                                             
CONECT   10   23   11    8   48                                             
CONECT   11   10   12                                                       
CONECT   12   21   13   11   49                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   15   53                                                       
CONECT   17   18   19   14   54                                             
CONECT   18   17   55                                                       
CONECT   19   20   21   17   56                                             
CONECT   20   19   57                                                       
CONECT   21   22   12   19   58                                             
CONECT   22   21   59                                                       
CONECT   23   10   24   60   61                                             
CONECT   24   23   25   62                                                  
CONECT   25   38   24   26                                                  
CONECT   26   25   27   63   64                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   65   66                                             
CONECT   31   37   30   32                                                  
CONECT   32   33   31   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34   69                                                       
CONECT   36   34   37   70                                                  
CONECT   37   36   31   71                                                  
CONECT   38   25   39   72   73                                             
CONECT   39   40   38   74   75                                             
CONECT   40   39    6    2   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
    1.4895   -2.0671   -6.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -2.3632   -5.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -3.6983   -4.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -4.6086   -5.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -3.7285   -3.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -2.5345   -2.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5879   -2.8821   -2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.4735   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -3.0688   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -1.4641   -0.1536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5006   -2.2251    1.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -1.7076    2.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1408   -0.3959    2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.1775    3.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2775    1.6354    3.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    2.3750    4.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.6367    4.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4482   -0.0997    5.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.0994    4.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7119   -2.8732    5.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -2.6484    3.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5847   -3.9760    3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368   -0.5290   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    0.6140   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236    1.0136   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    2.2363   -3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    2.7167   -2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    3.9868   -3.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.6822   -3.8682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    4.4283   -2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    3.8808   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    4.4090   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029    3.9048    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    2.8682    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745    2.3439    2.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    2.3307   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    2.8327   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3226   -2.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5591   -0.8071   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -1.6974    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350    0.1743    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205    1.7095    4.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    2.1187    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    1.8710    5.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.5922    5.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1158   -4.2281    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.0992   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.0651    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.1996   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.9684   -4.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.0107   -2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3074    5.5237   -2.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    4.1492   -3.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    5.2223   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    4.3310    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    2.7094    2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.5249   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7226   -0.2813   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -1.1277   -4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.1080   -4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846   -0.8924   -3.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 26 63  1  0
 26 64  1  0
 16 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

[(3aS,9S,11aR)-10-methyl-3-methylidene-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(3aS,9S,11aR)-10-methyl-3-methylidene-2-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H36O11/c1-15-11-22-20(16(2)28(36)38-22)9-5-18(14-37-24(32)12-17-3-7-19(31)8-4-17)6-10-21(15)39-29-27(35)26(34)25(33)23(13-30)40-29/h3-4,6-8,11,20-23,25-27,29-31,33-35H,2,5,9-10,12-14H2,1H3/b15-11-,18-6+/t20-,21-,22+,23+,25+,26-,27+,29+/m0/s1

InChI Key

XASINTHDSBCCBZ-WEWVQHNDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Launaea arborescens	JEOL database	Bitam, F., et al, Phytochem. 69, 2984 (2008)

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	0.89	ALOGPS
logP	1.51	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.5 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Bitam, F., et al. (2008). Bitam, F., et al, Phytochem. 69, 2984 (2008). Phytochem..

Showing NP-Card for 3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+ (NP0037682)

MOL for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

3D MOL for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

3D SDF for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

3D-SDF for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

PDB for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

3D PDB for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

SMILES for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

INCHI for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

Structure for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)

3D Structure for NP0037682 (3beta,14-dihydroxycostunolide-3-O-beta-glucopyranosyl-14-O-p-hydroxypheny+)