NP-MRD: Showing NP-Card for ligulolide B (NP0028842)

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Record Information

Version

2.0

Created at

2021-06-19 20:37:14 UTC

Updated at

2021-06-29 23:55:52 UTC

NP-MRD ID

NP0028842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ligulolide B

Provided By

JEOL Database JEOL Logo

Description

ligulolide B is found in Ligularia virgaurea spp. oligocephala. ligulolide B was first documented in 2005 (Wu, Q.-X., et al.). Based on a literature review very few articles have been published on Ligulolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122373D          

 73 79  0  0  0  0            999 V2000
    4.7529   -0.3573    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.4232    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.0278    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.8023    3.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    2.0775    2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    1.6418    1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.1175    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    1.0123   -0.6273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3622    1.0661   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.1032   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.0916   -4.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.7529   -0.3573    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.4232    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 26 62  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 10 43  1  0
 17 55  1  6
  8 41  1  0
  8 42  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 56  1  0
M  END


  Mrv1652306192122373D          

 73 79  0  0  0  0            999 V2000
    4.7529   -0.3573    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.4232    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.0278    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.8023    3.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    2.0775    2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    1.6418    1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.1175    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    1.0123   -0.6273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3622    1.0661   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.1032   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.0916   -4.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3397    1.4390   -4.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1763    2.0382   -3.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9224    3.2673   -4.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.2703   -2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4173    3.5305   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.4227   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9458    3.6807   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    2.2357    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.8007    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.8423    2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.2555    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118   -1.1727    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -1.1652    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.1608    3.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6766   -2.9703    2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -3.0685    4.5357 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5711   -2.2774    5.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4503   -1.1613    4.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1756   -0.4380    6.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.2055    3.9808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3961    0.6216    4.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -0.9353    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0437    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.5647   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.1790    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.1617    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.3642    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.1668    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    2.7548    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.8319   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.1067   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.7341   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -0.1901   -4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.6826   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.3004   -5.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.1293   -4.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    1.2933   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7024   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    4.0430   -4.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.9849   -4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    3.7406   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    3.4160   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.4304   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6559   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    4.3498   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    4.0986    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    4.7539    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.4911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -1.8680    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.6444    4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -2.3763    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.7756    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.6892    3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.9755    6.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.8512    6.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.6706    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.2777    5.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.1593    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.0919    6.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.0177    5.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.4148    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.0943    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 22  3  1  0  0  0  0
 29 31  1  0  0  0  0
 24 25  1  0  0  0  0
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 13 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 24 31  1  0  0  0  0
 27 28  1  0  0  0  0
  3  2  2  0  0  0  0
  9  8  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  1  6  0  0  0
  7 19  1  0  0  0  0
  2 34  1  0  0  0  0
 34 33  1  0  0  0  0
 22 33  1  6  0  0  0
 27 25  1  0  0  0  0
 34 35  2  0  0  0  0
 19 20  2  0  0  0  0
 20  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 24 23  2  0  0  0  0
 15 16  1  6  0  0  0
 29 30  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 22  7  1  0  0  0  0
 31  4  1  0  0  0  0
  4 39  1  1  0  0  0
 31 32  1  1  0  0  0
  5 40  1  1  0  0  0
 27 63  1  0  0  0  0
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 28 66  1  0  0  0  0
 29 67  1  6  0  0  0
 25 61  1  1  0  0  0
 23 60  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
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 13 48  1  1  0  0  0
 10 43  1  0  0  0  0
 17 55  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
 21 57  1  0  0  0  0
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 21 59  1  0  0  0  0
 14 49  1  0  0  0  0
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 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C([H])[C@]34OC(=O)C(=C3[C@@]([H])([C@]3([H])O[C@@]44C(=C3C([H])([H])[H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O5/c1-14-8-7-9-18-12-29-22(25(32)27(14,18)5)16(3)24(34-29)23-21-17(4)26(33)35-30(21,29)13-19-20(31)11-10-15(2)28(19,23)6/h9,13-15,20,23-25,31-32H,7-8,10-12H2,1-6H3/t14-,15+,20+,23+,24-,25+,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
WKLSHWITOZSIPU-FFOXBYGYSA-N

> <FORMULA>
C30H38O5

> <MOLECULAR_WEIGHT>
478.629

> <EXACT_MASS>
478.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.787770722656546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,8R,9S,10R,13S,14S,15S,16S,19S)-10,19-dihydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.1^{2,13}.0^{1,25}.0^{2,11}.0^{4,9}.0^{15,20}]hexacosa-4,11,20,24-tetraen-23-one

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.377086750333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.679766298441713

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.877818683693874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980388042970671

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
134.3796

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,8R,9S,10R,13S,14S,15S,16S,19S)-10,19-dihydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.1^{2,13}.0^{1,25}.0^{2,11}.0^{4,9}.0^{15,20}]hexacosa-4,11,20,24-tetraen-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.7529   -0.3573    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.4232    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.0278    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.8023    3.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    2.0775    2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    1.6418    1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.1175    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    1.0123   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0661   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.1032   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.0916   -4.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.4390   -4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.0382   -3.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9224    3.2673   -4.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.2703   -2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4173    3.5305   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.4227   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9458    3.6807   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    2.2357    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0824   -1.1652    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1756   -0.4380    6.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.2055    3.9808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3961    0.6216    4.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -0.9353    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0437    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.5647   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5210    2.7548    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9575    0.1067   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0167   -0.1901   -4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.6826   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5909    3.7024   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5493    2.9849   -4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    3.7406   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    3.4160   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.4304   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6559   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    4.3498   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    4.0986    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    4.7539    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.4911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -1.8680    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.6444    4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -2.3763    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.7756    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.6892    3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.9755    6.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.8512    6.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.6706    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.2777    5.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.1593    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.0919    6.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.0177    5.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.4148    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.0943    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 25 26  1  0
 11 12  1  0
 22 23  1  0
 22  3  1  0
 29 31  1  0
 24 25  1  0
 11 10  1  0
 12 13  1  0
 13 15  1  0
  9 10  2  0
  9 15  1  0
 24 31  1  0
 27 28  1  0
  3  2  2  0
  9  8  1  0
 15 17  1  0
 17 19  1  0
  7  8  1  6
  7 19  1  0
  2 34  1  0
 34 33  1  0
 22 33  1  6
 27 25  1  0
 34 35  2  0
 19 20  2  0
 20  5  1  0
  5  6  1  0
  6  7  1  0
 28 29  1  0
 20 21  1  0
  2  1  1  0
 13 14  1  0
 24 23  2  0
 15 16  1  6
 29 30  1  0
 17 18  1  0
  4  5  1  0
 22  7  1  0
 31  4  1  0
  4 39  1  1
 31 32  1  1
  5 40  1  1
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 25 61  1  1
 23 60  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 26 62  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 10 43  1  0
 17 55  1  6
  8 41  1  0
  8 42  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 56  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.753  -0.357   2.510  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.464  -0.423   1.795  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.253   0.028   2.103  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.639   0.802   3.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.943   2.078   2.596  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.120   1.642   1.714  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.617   1.117   0.556  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.345   1.012  -0.627  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.362   1.066  -1.965  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.149   0.103  -2.880  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.750   0.092  -4.249  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.340   1.439  -4.644  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.176   2.038  -3.500  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.922   3.267  -4.036  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.307   2.270  -2.196  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.417   3.531  -2.347  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.279   2.423  -0.957  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.946   3.681  -0.980  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.636   2.236   0.389  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.826   2.801   1.601  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.775   3.842   2.072  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.254  -0.256   1.032  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.212  -1.173   1.643  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.082  -1.165   2.969  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.023  -2.161   3.612  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.677  -2.970   2.643  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.219  -3.068   4.536  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.571  -2.277   5.574  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.450  -1.161   4.954  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.176  -0.438   6.099  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.644  -0.206   3.981  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.396   0.622   4.775  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.015  -0.935   0.045  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.310  -1.044   0.469  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.210  -1.565  -0.165  0.00  0.00           O+0
HETATM   36  H   UNK     0       5.497   0.179   1.912  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.655   0.162   3.468  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.131  -1.364   2.711  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.416   1.167   3.916  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.521   2.755   3.344  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.075   1.832  -0.585  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.958   0.107  -0.536  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.507  -0.734  -2.651  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.017  -0.190  -4.980  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.525  -0.683  -4.283  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.958   1.300  -5.540  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.535   2.129  -4.928  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.948   1.293  -3.256  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.591   3.702  -3.291  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.235   4.043  -4.387  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.549   2.985  -4.890  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.150   3.741  -1.433  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.309   3.416  -3.159  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.004   4.430  -2.555  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.059   1.656  -1.037  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.305   4.350  -0.686  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.531   4.099   1.328  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.232   4.754   2.339  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.311   3.491   2.959  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.271  -1.868   0.961  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.808  -1.644   4.173  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.253  -2.376   2.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.891  -3.776   5.038  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.468  -3.689   3.945  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.208  -2.975   6.132  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.124  -1.851   6.308  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.225  -1.671   4.364  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.915   0.278   5.734  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.719  -1.159   6.720  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.476   0.092   6.753  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.969   0.018   5.484  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.089   1.415   5.355  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.128   1.094   4.112  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   34    1                                                  
CONECT    3    4   22    2                                                  
CONECT    4    3    5   31   39                                             
CONECT    5   20    6    4   40                                             
CONECT    6    5    7                                                       
CONECT    7    8   19    6   22                                             
CONECT    8    9    7   41   42                                             
CONECT    9   10   15    8                                                  
CONECT   10   11    9   43                                                  
CONECT   11   12   10   44   45                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   15   14   48                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13    9   17   16                                             
CONECT   16   15   52   53   54                                             
CONECT   17   15   19   18   55                                             
CONECT   18   17   56                                                       
CONECT   19   17    7   20                                                  
CONECT   20   19    5   21                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   23    3   33    7                                             
CONECT   23   22   24   60                                                  
CONECT   24   25   31   23                                                  
CONECT   25   26   24   27   61                                             
CONECT   26   25   62                                                       
CONECT   27   28   25   63   64                                             
CONECT   28   27   29   65   66                                             
CONECT   29   31   28   30   67                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   24    4   32                                             
CONECT   32   31   71   72   73                                             
CONECT   33   34   22                                                       
CONECT   34    2   33   35                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
    4.7529   -0.3573    2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -0.4232    1.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.0278    2.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.8023    3.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    2.0775    2.5960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1204    1.6418    1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    1.1175    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3454    1.0123   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622    1.0661   -1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    0.1032   -2.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.0916   -4.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.4390   -4.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.0382   -3.5002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9224    3.2673   -4.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    2.2703   -2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4173    3.5305   -2.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    2.4227   -0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9458    3.6807   -0.9801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    2.2357    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8256    2.8007    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7747    3.8423    2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -0.2555    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2118   -1.1727    1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -1.1652    2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -2.1608    3.6117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6766   -2.9703    2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -3.0685    4.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -2.2774    5.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -1.1613    4.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1756   -0.4380    6.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -0.2055    3.9808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3961    0.6216    4.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151   -0.9353    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0437    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -1.5647   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.1790    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.1617    3.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.3642    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.1668    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    2.7548    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.8319   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.1067   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -0.7341   -2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -0.1901   -4.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252   -0.6826   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.3004   -5.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    2.1293   -4.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484    1.2933   -3.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7024   -3.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    4.0430   -4.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    2.9849   -4.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    3.7406   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    3.4160   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    4.4304   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0593    1.6559   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    4.3498   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    4.0986    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    4.7539    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    3.4911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2705   -1.8680    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.6444    4.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -2.3763    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8907   -3.7756    5.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -3.6892    3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -2.9755    6.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -1.8512    6.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.6706    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.2777    5.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.1593    6.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    0.0919    6.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.0177    5.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    1.4148    5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.0943    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 25 26  1  0
 11 12  1  0
 22 23  1  0
 22  3  1  0
 29 31  1  0
 24 25  1  0
 11 10  1  0
 12 13  1  0
 13 15  1  0
  9 10  2  0
  9 15  1  0
 24 31  1  0
 27 28  1  0
  3  2  2  0
  9  8  1  0
 15 17  1  0
 17 19  1  0
  7  8  1  6
  7 19  1  0
  2 34  1  0
 34 33  1  0
 22 33  1  6
 27 25  1  0
 34 35  2  0
 19 20  2  0
 20  5  1  0
  5  6  1  0
  6  7  1  0
 28 29  1  0
 20 21  1  0
  2  1  1  0
 13 14  1  0
 24 23  2  0
 15 16  1  6
 29 30  1  0
 17 18  1  0
  4  5  1  0
 22  7  1  0
 31  4  1  0
  4 39  1  1
 31 32  1  1
  5 40  1  1
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  6
 25 61  1  1
 23 60  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 26 62  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 10 43  1  0
 17 55  1  6
  8 41  1  0
  8 42  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 18 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₅

Average Mass

478.6290 Da

Monoisotopic Mass

478.27192 Da

IUPAC Name

(1S,2S,8R,9S,10R,13S,14S,15S,16S,19S)-10,19-dihydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.1^{2,13}.0^{1,25}.0^{2,11}.0^{4,9}.0^{15,20}]hexacosa-4,11,20,24-tetraen-23-one

Traditional Name

(1S,2S,8R,9S,10R,13S,14S,15S,16S,19S)-10,19-dihydroxy-8,9,12,15,16,24-hexamethyl-22,26-dioxaheptacyclo[12.7.4.1^{2,13}.0^{1,25}.0^{2,11}.0^{4,9}.0^{15,20}]hexacosa-4,11,20,24-tetraen-23-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C([H])[C@]34OC(=O)C(=C3[C@@]([H])([C@]3([H])O[C@@]44C(=C3C([H])([H])[H])[C@]([H])(O[H])[C@@]3(C(=C([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O5/c1-14-8-7-9-18-12-29-22(25(32)27(14,18)5)16(3)24(34-29)23-21-17(4)26(33)35-30(21,29)13-19-20(31)11-10-15(2)28(19,23)6/h9,13-15,20,23-25,31-32H,7-8,10-12H2,1-6H3/t14-,15+,20+,23+,24-,25+,27+,28-,29+,30+/m1/s1

InChI Key

WKLSHWITOZSIPU-FFOXBYGYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Ligularia virgaurea spp. oligocephala	JEOL database	Wu, Q.-X., et al, Tetrahedron 61, 10529 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Furopyran
2-furanone
Pyran
Oxane
Cyclic alcohol
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	3.38	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	134.38 m³·mol⁻¹	ChemAxon
Polarizability	52.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

101774930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu, Q.-X., et al. (2005). Wu, Q.-X., et al, Tetrahedron 61, 10529 (2005). Tetrahedron.

Showing NP-Card for ligulolide B (NP0028842)

MOL for NP0028842 (ligulolide B)

3D MOL for NP0028842 (ligulolide B)

3D SDF for NP0028842 (ligulolide B)

3D-SDF for NP0028842 (ligulolide B)

PDB for NP0028842 (ligulolide B)

3D PDB for NP0028842 (ligulolide B)

SMILES for NP0028842 (ligulolide B)

INCHI for NP0028842 (ligulolide B)

Structure for NP0028842 (ligulolide B)

3D Structure for NP0028842 (ligulolide B)