NP-MRD: Showing NP-Card for Cladosporinone (NP0015212)

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Record Information

Version

2.0

Created at

2021-01-06 00:20:24 UTC

Updated at

2021-07-15 17:19:20 UTC

NP-MRD ID

NP0015212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cladosporinone

Provided By

NPAtlas

Description

Cladosporinone is found in Cladosporium cladosporioides. Cladosporinone was first documented in 2016 (PMID: 26905758). Based on a literature review very few articles have been published on Cladosporinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  1  0
 42 43  2  0
 12 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 46  9  1  0
 19 11  1  0
 33 20  1  0
 33 27  1  0
 42 30  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  0
 14 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 18 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 26 67  1  0
 29 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
M  END


  Mrv1652307042107093D          

 77 81  0  0  0  0            999 V2000
    3.1233    3.1037   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.2781   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    2.6370    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.9437    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.7850    2.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3921    1.9739    2.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2498    2.3541    4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.4871    2.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2579   -0.1311    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.8912    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.5173   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.3518   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.9587   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.8600   -3.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.7342   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.8941   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.6757   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3046   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.2883   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -2.4625    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -3.5133    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -4.3995    1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -5.5214    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -3.6886    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.7960    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.9593    3.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -1.7449    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.8075    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.8616    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2455    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.3981   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.5395   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.5789    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    1.5022   -1.3367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8730    2.6264   -1.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4054    3.1964   -2.4151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3315    4.3127   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    5.3129   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466    4.3664   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    5.4597   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.2672   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.2192    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    1.0961    1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.5221   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -0.3188   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896    0.0951    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8352    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    2.1734   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.9669   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    3.9820   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.8938    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.5454    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    2.2560    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    2.5758    4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.2010    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.0174    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0356    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -1.3945   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -3.2097   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -3.5723   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -4.6190   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -5.2233   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -5.6723    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -5.3145    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -6.4018    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.5055    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -3.6850    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -1.3749    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.4606   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.9245   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.1292   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    3.4762   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.3706   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    3.5692   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    5.8790   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    5.1247   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770    6.2090   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46  9  1  0  0  0  0
 19 11  1  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 42 30  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  6  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 10 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 29 68  1  0  0  0  0
 32 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  1  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(C2=C([H])C3=C(C(=O)O[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C3([H])[H])C(O[H])=C12)C1=C(OC([H])([H])[H])C([H])=C(O[H])C2=C1C([H])=C(C(=O)C2=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1

> <INCHI_KEY>
ZOQQZBXWLMQSFV-LYKKTTPLSA-N

> <FORMULA>
C33H30O14

> <MOLECULAR_WEIGHT>
650.589

> <EXACT_MASS>
650.163555646

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.25759614634362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S)-4-{8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-5-hydroxy-7-methoxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl}-3-hydroxybutanoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.005083132333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.433985127797701

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789260727807336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8354495164335285

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
163.28879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-4-{8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3H,4H-naphtho[2,3-c]pyran-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl}-3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
    3.1233    3.1037   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.2781   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    2.6370    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.9437    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.7850    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.9739    2.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2498    2.3541    4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.4871    2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.1311    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.8912    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.5173   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.3518   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.9587   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.8600   -3.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.7342   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.8941   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.6757   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3046   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.2883   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -2.4625    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -3.5133    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -4.3995    1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -5.5214    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -3.6886    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.7960    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.9593    3.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -1.7449    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.8075    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.8616    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2455    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.3981   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.5395   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.5789    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    1.5022   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    2.6264   -1.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4054    3.1964   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    4.3127   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    5.3129   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466    4.3664   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    5.4597   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.2672   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.2192    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    1.0961    1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -0.5221   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -0.3188   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896    0.0951    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8352    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    2.1734   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.9669   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    3.9820   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.8938    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.5454    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    2.2560    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    2.5758    4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.2010    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.0174    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0356    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -1.3945   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -3.2097   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -3.5723   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -4.6190   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -5.2233   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -5.6723    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -5.3145    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -6.4018    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.5055    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -3.6850    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -1.3749    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.4606   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.9245   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.1292   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    3.4762   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.3706   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    3.5692   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    5.8790   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    5.1247   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770    6.2090   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
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 22 23  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  1  0
 42 43  2  0
 12 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 46  9  1  0
 19 11  1  0
 33 20  1  0
 33 27  1  0
 42 30  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  6
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  0
 14 58  1  0
 15 59  1  0
 18 60  1  0
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 23 63  1  0
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 24 66  1  0
 26 67  1  0
 29 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  1
 36 73  1  0
 36 74  1  0
 40 75  1  0
 40 76  1  0
 40 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.123   3.104  -1.547  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.241   3.278  -0.152  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.323   2.637   0.706  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.452   1.944   0.125  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.403   2.785   2.155  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.392   1.974   2.890  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.250   2.354   4.265  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.221   0.487   2.883  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.258  -0.131   1.550  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.221  -0.891   1.200  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.226  -1.517  -0.111  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.282  -1.352  -1.020  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.241  -1.959  -2.250  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.211  -1.860  -3.196  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.112  -2.734  -2.539  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.076  -2.894  -1.643  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.034  -3.676  -1.970  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.098  -4.305  -3.224  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.110  -2.288  -0.407  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.019  -2.462   0.543  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.003  -3.513   1.439  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.060  -4.399   1.400  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.221  -5.521   2.226  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.016  -3.689   2.343  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.073  -2.796   2.376  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.102  -2.959   3.278  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.087  -1.745   1.501  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.099  -0.808   1.472  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.155  -0.862   2.303  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.025   0.246   0.539  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.005   0.398  -0.350  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.992  -0.540  -0.320  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.036  -1.579   0.582  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.932   1.502  -1.337  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.873   2.626  -1.090  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.405   3.196  -2.415  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.332   4.313  -2.171  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.891   5.313  -1.513  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.647   4.366  -2.595  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.518   5.460  -2.343  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.020   2.267  -0.366  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.083   1.219   0.536  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.033   1.096   1.346  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.417  -0.522  -0.643  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.398  -0.319  -1.384  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.390   0.095   0.676  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.351   0.835   1.074  0.00  0.00           O+0
HETATM   48  H   UNK     0       2.587   2.173  -1.816  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.158   2.967  -1.980  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.675   3.982  -2.068  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.506   3.894   2.376  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.391   2.545   2.567  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.450   2.256   2.669  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.308   2.576   4.467  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.293   0.201   3.437  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.047   0.017   3.500  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.381  -1.036   1.899  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.064  -1.395  -3.230  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.089  -3.210  -3.514  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.155  -3.572  -4.047  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.158  -4.619  -3.465  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.538  -5.223  -3.293  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.310  -5.672   2.388  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.803  -5.314   3.247  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.791  -6.402   1.740  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.055  -4.505   3.058  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.192  -3.685   3.950  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.533  -1.375   3.010  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.145  -0.461  -1.017  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.891   1.925  -1.249  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.969   1.129  -2.396  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.383   3.476  -0.583  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.906   2.371  -2.957  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.574   3.569  -3.050  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.916   5.879  -3.284  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.395   5.125  -1.748  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.977   6.209  -1.732  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51   52                                             
CONECT    6    5    7    8   53                                             
CONECT    7    6   54                                                       
CONECT    8    6    9   55   56                                             
CONECT    9    8   10   46                                                  
CONECT   10    9   11   57                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   58                                                       
CONECT   15   13   16   59                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   60   61   62                                             
CONECT   19   16   20   11                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   63   64   65                                             
CONECT   24   21   25   66                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   67                                                       
CONECT   27   25   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   68                                                       
CONECT   30   28   31   42                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   20   27                                                  
CONECT   34   31   35   70   71                                             
CONECT   35   34   36   41   72                                             
CONECT   36   35   37   73   74                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   75   76   77                                             
CONECT   41   35   42                                                       
CONECT   42   41   43   30                                                  
CONECT   43   42                                                            
CONECT   44   12   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47    9                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
    3.1233    3.1037   -1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.2781   -0.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229    2.6370    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.9437    0.1251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.7850    2.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    1.9739    2.8902 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2498    2.3541    4.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207    0.4871    2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.1311    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -0.8912    1.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263   -1.5173   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -1.3518   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -1.9587   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -1.8600   -3.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.7342   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -2.8941   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -3.6757   -1.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -4.3046   -3.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.2883   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -2.4625    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -3.5133    1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -4.3995    1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -5.5214    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -3.6886    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -2.7960    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023   -2.9593    3.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0866   -1.7449    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.8075    1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.8616    2.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251    0.2455    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.3981   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.5395   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.5789    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    1.5022   -1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    2.6264   -1.0903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4054    3.1964   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    4.3127   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    5.3129   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6466    4.3664   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177    5.4597   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    2.2672   -0.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832    1.2192    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    1.0961    1.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3979   -0.3188   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896    0.0951    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.8352    1.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    2.1734   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    2.9669   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    3.9820   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    3.8938    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    2.5454    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4496    2.2560    2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    2.5758    4.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.2010    3.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.0174    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -1.0356    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641   -1.3945   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -3.2097   -3.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -3.5723   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -4.6190   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -5.2233   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -5.6723    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -5.3145    3.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914   -6.4018    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550   -4.5055    3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -3.6850    3.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -1.3749    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -0.4606   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.9245   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689    1.1292   -2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826    3.4762   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.3706   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739    3.5692   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163    5.8790   -3.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3950    5.1247   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770    6.2090   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 4-{8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-5-hydroxy-7-methoxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl}-3-hydroxybutanoic acid	Generator

Chemical Formula

C₃₃H₃₀O₁₄

Average Mass

650.5890 Da

Monoisotopic Mass

650.16356 Da

IUPAC Name

methyl (3S)-4-{8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-5-hydroxy-7-methoxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl}-3-hydroxybutanoate

Traditional Name

methyl (3S)-4-{8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3H,4H-naphtho[2,3-c]pyran-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl}-3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(O)CC1=CC2=C(C(OC)=CC(O)=C2C(=O)C1=O)C1=C(OC)C=C(O)C2=C(O)C3=C(C[C@@H](CC(=O)OC)OC3=O)C=C12

InChI Identifier

InChI=1S/C33H30O14/c1-43-21-11-19(35)26-17(7-13-6-16(10-24(38)46-4)47-33(42)25(13)31(26)40)28(21)29-18-8-14(5-15(34)9-23(37)45-3)30(39)32(41)27(18)20(36)12-22(29)44-2/h7-8,11-12,15-16,34-36,40H,5-6,9-10H2,1-4H3/t15?,16-/m0/s1

InChI Key

ZOQQZBXWLMQSFV-LYKKTTPLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladosporium cladosporioides	NPAtlas	26905758

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.76	ALOGPS
logP	4.01	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	163.29 m³·mol⁻¹	ChemAxon
Polarizability	64.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021525

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132536468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Y, Kurtan T, Yun Wang C, Han Lin W, Orfali R, Muller WE, Daletos G, Proksch P: Cladosporinone, a new viriditoxin derivative from the hypersaline lake derived fungus Cladosporium cladosporioides. J Antibiot (Tokyo). 2016 Sep;69(9):702-6. doi: 10.1038/ja.2016.11. Epub 2016 Feb 24. [PubMed:26905758 ]

Showing NP-Card for Cladosporinone (NP0015212)

MOL for NP0015212 (Cladosporinone)

3D MOL for NP0015212 (Cladosporinone)

3D SDF for NP0015212 (Cladosporinone)

3D-SDF for NP0015212 (Cladosporinone)

PDB for NP0015212 (Cladosporinone)

3D PDB for NP0015212 (Cladosporinone)

SMILES for NP0015212 (Cladosporinone)

INCHI for NP0015212 (Cladosporinone)

Structure for NP0015212 (Cladosporinone)

3D Structure for NP0015212 (Cladosporinone)