NP-MRD: Showing NP-Card for kadcoccilactone E (NP0033914)

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Record Information

Version

2.0

Created at

2021-06-20 17:47:45 UTC

Updated at

2021-06-30 00:03:58 UTC

NP-MRD ID

NP0033914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadcoccilactone E

Provided By

JEOL Database JEOL Logo

Description

Kadcoccilactone E belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. kadcoccilactone E is found in Kadsura coccinea. kadcoccilactone E was first documented in 2008 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on Kadcoccilactone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119473D          

 76 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
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 26 25  1  6
 16 57  1  6
 28 30  1  0
 17 18  1  1
 28 13  1  0
 28 29  1  6
 13 12  1  0
  7  8  1  0
 13 14  1  0
 32 33  1  1
 12 11  2  0
 13 52  1  1
 11 10  1  0
 21 64  1  1
 10  9  1  0
 17 19  1  0
  9 32  1  0
 25 23  1  0
 16 26  1  0
 23 22  1  0
 22 21  1  0
 32 31  1  0
 23 24  2  0
 28 27  1  0
  9 48  1  6
 31 30  1  0
  5  6  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
 27 26  1  0
 26 21  1  0
 21 20  1  0
 20 17  1  0
  3  2  2  0
  2 35  1  0
 35 34  1  0
 34  4  1  0
 17 16  1  0
 35 36  2  0
 15 16  1  0
  2  1  1  0
  9  7  1  0
  4 41  1  6
  7  5  1  0
  7 44  1  1
  5 42  1  1
 31 72  1  0
 31 73  1  0
 30 70  1  0
 30 71  1  0
 14 53  1  0
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 27 67  1  0
 27 68  1  0
 15 55  1  0
 15 56  1  0
 11 51  1  0
 10 49  1  0
 10 50  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 29 69  1  0
  8 45  1  0
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 33 74  1  0
 33 75  1  0
 33 76  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 65  1  0
 22 66  1  0
  6 43  1  0
  3 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202119473D          

 76 81  0  0  0  0            999 V2000
    0.4595    1.9893   -5.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    1.0022   -5.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.1027   -4.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.7935   -5.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8675   -4.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3970   -1.4556   -4.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.7000   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5278   -3.0866   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.9772   -1.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7840    0.4600   -1.5645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2958    0.7266   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.4010    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -0.5695    1.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1779    0.7930    2.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7295    0.7860    4.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7405    0.3714    4.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.8156    5.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6673    1.9323    6.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    1.2428    5.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.3337    6.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.4891    5.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9733   -2.5887    5.8475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8479   -2.3490    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -2.8882    4.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.4834    3.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.1460    4.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597   -2.0197    3.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3337   -1.6017    1.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8388   -1.0331    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.8827    1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6011   -0.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2474   -1.6239   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5752   -2.2775    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.0181   -6.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.0984   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9920   -7.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    2.0408   -6.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    2.9844   -5.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.7247   -4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.4652   -3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.7826   -5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.1459   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -0.9591   -5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.8724   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -3.5315   -4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0360   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.7837   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.8947   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.1634   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.5515   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.7299    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.9904    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.4051    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.3314    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.1807    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.8221    4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.8215    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.6319    6.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1501    7.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.8588    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.4626    6.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.1346    4.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.4520    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7682    6.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.5138    6.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.5773    5.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -3.0396    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -2.1043    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.5770    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.4231    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -3.5569    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.2053   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -3.5549   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.5558    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -1.6004   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -3.1912   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 12  1  0  0  0  0
 26 25  1  6  0  0  0
 16 57  1  6  0  0  0
 28 30  1  0  0  0  0
 17 18  1  1  0  0  0
 28 13  1  0  0  0  0
 28 29  1  6  0  0  0
 13 12  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 32 33  1  1  0  0  0
 12 11  2  0  0  0  0
 13 52  1  1  0  0  0
 11 10  1  0  0  0  0
 21 64  1  1  0  0  0
 10  9  1  0  0  0  0
 17 19  1  0  0  0  0
  9 32  1  0  0  0  0
 25 23  1  0  0  0  0
 16 26  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 32 31  1  0  0  0  0
 23 24  2  0  0  0  0
 28 27  1  0  0  0  0
  9 48  1  6  0  0  0
 31 30  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 27 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 17  1  0  0  0  0
  3  2  2  0  0  0  0
  2 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34  4  1  0  0  0  0
 17 16  1  0  0  0  0
 35 36  2  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  9  7  1  0  0  0  0
  4 41  1  6  0  0  0
  7  5  1  0  0  0  0
  7 44  1  1  0  0  0
  5 42  1  1  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 11 51  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 29 69  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
  6 43  1  0  0  0  0
  3 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(O[C@]5([H])C([H])([H])C(=O)O[C@]45C([H])([H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O7/c1-15-12-20(34-25(15)32)24(31)16(2)17-6-7-18-19-8-9-21-26(3,4)35-22-13-23(30)36-29(21,22)14-28(19,33)11-10-27(17,18)5/h7,12,16-17,19-22,24,31,33H,6,8-11,13-14H2,1-5H3/t16-,17+,19-,20-,21-,22+,24-,27+,28-,29+/m0/s1

> <INCHI_KEY>
NBZDXWQJHKPYOE-HNBWECBUSA-N

> <FORMULA>
C29H40O7

> <MOLECULAR_WEIGHT>
500.632

> <EXACT_MASS>
500.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.073469061665776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13S,17R,18R)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
2.905677229333332

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.508749949393053

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.380883319449005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0711818906144694

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
132.67419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13S,17R,18R)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    0.4595    1.9893   -5.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    1.0022   -5.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.1027   -4.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.7935   -5.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8675   -4.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3970   -1.4556   -4.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.7000   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5278   -3.0866   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.9772   -1.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7840    0.4600   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.7266   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.4010    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -0.5695    1.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1779    0.7930    2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.7860    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.3714    4.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.8156    5.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6673    1.9323    6.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    1.2428    5.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.3337    6.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -1.4891    5.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9733   -2.5887    5.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.3490    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -2.8882    4.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.4834    3.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.1460    4.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597   -2.0197    3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.6017    1.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8388   -1.0331    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.8827    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6011   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.6239   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5752   -2.2775    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.0181   -6.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.0984   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9920   -7.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    2.0408   -6.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1714    1.7247   -4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1170   -1.8724   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -3.5315   -4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0360   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.7837   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.8947   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.1634   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.5515   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3500   -0.9904    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.4051    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.3314    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.1807    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1823    2.1501    7.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.8588    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.4626    6.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.1346    4.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.4520    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7682    6.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.5138    6.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.5773    5.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -3.0396    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -2.1043    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.5770    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.4231    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -3.5569    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.2053   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -3.5549   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.5558    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -1.6004   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -3.1912   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 12  1  0
 26 25  1  6
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 17 18  1  1
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 28 29  1  6
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  7  8  1  0
 13 14  1  0
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 10  9  1  0
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 25 23  1  0
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 23 24  2  0
 28 27  1  0
  9 48  1  6
 31 30  1  0
  5  6  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
 27 26  1  0
 26 21  1  0
 21 20  1  0
 20 17  1  0
  3  2  2  0
  2 35  1  0
 35 34  1  0
 34  4  1  0
 17 16  1  0
 35 36  2  0
 15 16  1  0
  2  1  1  0
  9  7  1  0
  4 41  1  6
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  5 42  1  1
 31 72  1  0
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 30 70  1  0
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 14 53  1  0
 14 54  1  0
 27 67  1  0
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 15 55  1  0
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 11 51  1  0
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 29 69  1  0
  8 45  1  0
  8 46  1  0
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 33 74  1  0
 33 75  1  0
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 19 61  1  0
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 22 65  1  0
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  6 43  1  0
  3 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  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       0.460   1.989  -5.394  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.637   1.002  -5.483  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.865  -0.103  -4.775  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.092  -0.794  -5.229  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.284  -0.868  -4.242  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.397  -1.456  -4.953  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.102  -1.700  -2.940  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.528  -3.087  -3.265  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.297  -0.977  -1.825  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.784   0.460  -1.565  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.296   0.727  -0.183  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.997  -0.401   0.480  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.501  -0.570   1.913  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.178   0.793   2.562  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.730   0.786   4.028  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.741   0.371   4.215  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.385   0.816   5.564  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   1.932   6.327  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.849   1.243   5.369  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.393  -0.334   6.434  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.951  -1.489   5.715  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.973  -2.589   5.848  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.848  -2.349   4.658  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.922  -2.888   4.449  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.255  -1.483   3.783  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.928  -1.146   4.239  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.060  -2.020   3.457  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.334  -1.602   1.991  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.839  -1.033   1.405  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.687  -2.883   1.198  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.065  -2.601  -0.257  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.247  -1.624  -0.391  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.575  -2.277   0.032  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.527   0.018  -6.343  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.710   1.098  -6.476  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.847   1.992  -7.289  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.009   2.041  -6.340  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.063   2.984  -5.170  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.171   1.725  -4.606  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.212  -0.465  -3.995  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.859  -1.783  -5.638  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.622   0.146  -4.001  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.482  -0.959  -5.790  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.117  -1.872  -2.557  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.027  -3.531  -4.132  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.456  -3.036  -3.480  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.674  -3.784  -2.437  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.259  -0.895  -2.171  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.339   1.163  -2.275  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.875   0.552  -1.602  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.231   1.730   0.215  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.350  -0.990   2.471  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.090   1.405   2.528  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.431   1.331   1.963  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.405   0.181   4.643  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.857   1.822   4.359  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.319   0.822   3.397  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.347   1.632   6.612  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.182   2.150   7.270  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.622   2.859   5.745  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.322   1.463   6.333  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.922   2.135   4.737  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.453   0.452   4.915  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.023  -1.768   6.128  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.557  -2.514   6.768  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.518  -3.577   5.743  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.351  -3.040   3.446  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.014  -2.104   3.993  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.610  -1.577   1.651  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.502  -3.423   1.694  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.180  -3.557   1.186  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.179  -2.205  -0.771  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.294  -3.555  -0.743  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.576  -2.556   1.091  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.424  -1.600  -0.119  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.775  -3.191  -0.536  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3   35    1                                                  
CONECT    3    4    2   40                                                  
CONECT    4    5    3   34   41                                             
CONECT    5    6    4    7   42                                             
CONECT    6    5   43                                                       
CONECT    7    8    9    5   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9   10   32   48    7                                             
CONECT   10   11    9   49   50                                             
CONECT   11   12   10   51                                                  
CONECT   12   32   13   11                                                  
CONECT   13   28   12   14   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   57   26   17   15                                             
CONECT   17   18   19   20   16                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   61   62   63                                             
CONECT   20   21   17                                                       
CONECT   21   64   22   26   20                                             
CONECT   22   23   21   65   66                                             
CONECT   23   25   22   24                                                  
CONECT   24   23                                                            
CONECT   25   26   23                                                       
CONECT   26   25   16   27   21                                             
CONECT   27   28   26   67   68                                             
CONECT   28   30   13   29   27                                             
CONECT   29   28   69                                                       
CONECT   30   28   31   70   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   12   33    9   31                                             
CONECT   33   32   74   75   76                                             
CONECT   34   35    4                                                       
CONECT   35    2   34   36                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    0.4595    1.9893   -5.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    1.0022   -5.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -0.1027   -4.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -0.7935   -5.2289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8675   -4.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3970   -1.4556   -4.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.7000   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5278   -3.0866   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2966   -0.9772   -1.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7840    0.4600   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.7266   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.4010    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -0.5695    1.9129 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1779    0.7930    2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    0.7860    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    0.3714    4.2146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3848    0.8156    5.5636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6673    1.9323    6.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    1.2428    5.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930   -0.3337    6.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9733   -2.5887    5.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479   -2.3490    4.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223   -2.8882    4.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -1.4834    3.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.1460    4.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0597   -2.0197    3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.6017    1.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8388   -1.0331    1.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.8827    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647   -2.6011   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.6239   -0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5752   -2.2775    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    0.0181   -6.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    1.0984   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473    1.9920   -7.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    2.0408   -6.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    2.9844   -5.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    1.7247   -4.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -0.4652   -3.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.7826   -5.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    0.1459   -4.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -0.9591   -5.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -1.8724   -2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268   -3.5315   -4.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -3.0360   -3.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.7837   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.8947   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    1.1634   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    0.5515   -1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    1.7299    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.9904    2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.4051    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314    1.3314    1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.1807    4.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.8221    4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.8215    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.6319    6.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    2.1501    7.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.8588    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    1.4626    6.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    2.1346    4.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.4520    4.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -1.7682    6.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -2.5138    6.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -3.5773    5.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -3.0396    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -2.1043    3.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.5770    1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -3.4231    1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1796   -3.5569    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790   -2.2053   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -3.5549   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.5558    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -1.6004   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -3.1912   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 12  1  0
 26 25  1  6
 16 57  1  6
 28 30  1  0
 17 18  1  1
 28 13  1  0
 28 29  1  6
 13 12  1  0
  7  8  1  0
 13 14  1  0
 32 33  1  1
 12 11  2  0
 13 52  1  1
 11 10  1  0
 21 64  1  1
 10  9  1  0
 17 19  1  0
  9 32  1  0
 25 23  1  0
 16 26  1  0
 23 22  1  0
 22 21  1  0
 32 31  1  0
 23 24  2  0
 28 27  1  0
  9 48  1  6
 31 30  1  0
  5  6  1  0
 14 15  1  0
  5  4  1  0
  4  3  1  0
 27 26  1  0
 26 21  1  0
 21 20  1  0
 20 17  1  0
  3  2  2  0
  2 35  1  0
 35 34  1  0
 34  4  1  0
 17 16  1  0
 35 36  2  0
 15 16  1  0
  2  1  1  0
  9  7  1  0
  4 41  1  6
  7  5  1  0
  7 44  1  1
  5 42  1  1
 31 72  1  0
 31 73  1  0
 30 70  1  0
 30 71  1  0
 14 53  1  0
 14 54  1  0
 27 67  1  0
 27 68  1  0
 15 55  1  0
 15 56  1  0
 11 51  1  0
 10 49  1  0
 10 50  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 29 69  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 65  1  0
 22 66  1  0
  6 43  1  0
  3 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₇

Average Mass

500.6320 Da

Monoisotopic Mass

500.27740 Da

IUPAC Name

(1S,3R,7R,10S,13S,17R,18R)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one

Traditional Name

(1S,3R,7R,10S,13S,17R,18R)-1-hydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icos-14-en-5-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C(O[C@]5([H])C([H])([H])C(=O)O[C@]45C([H])([H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O7/c1-15-12-20(34-25(15)32)24(31)16(2)17-6-7-18-19-8-9-21-26(3,4)35-22-13-23(30)36-29(21,22)14-28(19,33)11-10-27(17,18)5/h7,12,16-17,19-22,24,31,33H,6,8-11,13-14H2,1-5H3/t16-,17+,19-,20-,21-,22+,24-,27+,28-,29+/m0/s1

InChI Key

NBZDXWQJHKPYOE-HNBWECBUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Kadsura coccinea	JEOL database	Gao, X. -M., et al, J. Nat. Prod. 71, 1182 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	4.04	ALOGPS
logP	2.91	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.67 m³·mol⁻¹	ChemAxon
Polarizability	55.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23341160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24970759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao, X. -M., et al. (2008). Gao, X. -M., et al, J. Nat. Prod. 71, 1182 (2008). J. Nat. Prod..

Showing NP-Card for kadcoccilactone E (NP0033914)

MOL for NP0033914 (kadcoccilactone E)

3D MOL for NP0033914 (kadcoccilactone E)

3D SDF for NP0033914 (kadcoccilactone E)

3D-SDF for NP0033914 (kadcoccilactone E)

PDB for NP0033914 (kadcoccilactone E)

3D PDB for NP0033914 (kadcoccilactone E)

SMILES for NP0033914 (kadcoccilactone E)

INCHI for NP0033914 (kadcoccilactone E)

Structure for NP0033914 (kadcoccilactone E)

3D Structure for NP0033914 (kadcoccilactone E)