NP-MRD: Showing NP-Card for Verruculosin B (NP0020543)

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Record Information

Version

2.0

Created at

2021-01-06 05:57:14 UTC

Updated at

2021-07-15 17:33:57 UTC

NP-MRD ID

NP0020543

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Verruculosin B

Provided By

NPAtlas

Description

Verruculosin B is found in Talaromyces verruculosus. Based on a literature review very few articles have been published on Verruculosin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120303D          

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M  END

     RDKit          3D

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  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
 12 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 21 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 37 68  1  0
 37 69  1  0
 41 70  1  1
 44 71  1  0
 44 72  1  0
 44 73  1  0
M  END


  Mrv1652306242120303D          

 73 79  0  0  0  0            999 V2000
    4.6480    2.8549    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.8608   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.4313   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.0499    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.4236   -2.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8790    0.9794   -2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2567    0.7273   -2.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.0029   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.0030   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.7523   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -1.5284    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -1.5135   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.3103    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3257    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.2218    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.5389    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.7399   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.0656   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.0050   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.8331   -2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.8667   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2628   -1.6081    0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073   -2.9466    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -3.6633   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.0402    1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902    0.3240    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.5659    2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.4950    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    2.7490    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.9820    2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.7844    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.5467    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    4.5835   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    2.2836   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.2269    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.1440   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3878   -0.3440   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7038    0.7194   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0209   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    2.9387   -2.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.9547    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9122   -2.1823    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -2.5745    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -3.8912    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -1.7746    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    3.0138    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    3.6797    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    1.8931    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    2.7019   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    3.0691   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.9911   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -2.0530    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -2.9259    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.9739    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.5761    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -3.6842    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    1.7820   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6375   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -4.7041   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -3.3576   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.7217    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    2.8528    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    2.3526    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    4.0343    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    4.7897    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    5.5457   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.5076   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -1.2953   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.3359    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -3.7293    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -4.3549    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -4.5168    1.8205 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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 18  6  1  0  0  0  0
 36 21  1  0  0  0  0
 17 10  1  0  0  0  0
 41 25  1  0  0  0  0
 22 16  1  0  0  0  0
 35 28  1  0  0  0  0
 39 34  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  6  0  0  0
 12 52  1  0  0  0  0
 13 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  6  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  1  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 33 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 41 70  1  1  0  0  0
 44 71  1  0  0  0  0
 44 72  1  0  0  0  0
 44 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020543

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(=O)[C@@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4(C2=C1C(=O)OC4([H])[H])[C@@]1([H])C(O[H])=C2C4=C(C(=C([H])C(O[H])=C4C(=O)O[C@]2([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]31OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O13/c1-10-6-14(35)19-23-17(10)25(37)24-28(44-12(3)33)31(23,9-43-29(19)39)27-26(38)20-15(8-16(36)41-4)45-30(40)18-13(34)7-11(2)22(21(18)20)32(24,27)42-5/h6-7,15,24,27-28,34-35,38H,8-9H2,1-5H3/t15-,24+,27-,28+,31+,32-/m1/s1

> <INCHI_KEY>
AIYDSFQELMTKRM-OLWHTFOWSA-N

> <FORMULA>
C32H28O13

> <MOLECULAR_WEIGHT>
620.563

> <EXACT_MASS>
620.152990962

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.783821618704806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.7468090186666654

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.161859933768982

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.927696294843014

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185392390288882

> <JCHEM_POLAR_SURFACE_AREA>
192.18999999999997

> <JCHEM_REFRACTIVITY>
152.80619999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    4.6480    2.8549    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.8608   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.4313   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.0499    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.4236   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.9794   -2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2567    0.7273   -2.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.0029   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.0030   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.7523   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -1.5284    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -1.5135   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.3103    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3257    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.2218    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977   -1.5389    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -0.7399   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.0656   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    0.0050   -1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    0.8331   -2.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.8667   -0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2628   -1.6081    0.1855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7073   -2.9466    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -3.6633   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -1.0402    1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3902    0.3240    1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    0.5659    2.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.4950    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    2.7490    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.9820    2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.7844    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.5467    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268    4.5835   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    2.2836   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629    1.2269    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.1440   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3878   -0.3440   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.7194   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0209   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    2.9387   -2.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.9547    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9122   -2.1823    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -2.5745    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -3.8912    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -1.7746    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    3.0138    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    3.6797    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    1.8931    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    2.7019   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    3.0691   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.9911   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -2.0530    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -2.9259    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.9739    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.5761    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -3.6842    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    1.7820   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6375   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -4.7041   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -3.3576   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.7217    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    2.8528    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    2.3526    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    4.0343    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    4.7897    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    5.5457   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.5076   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -1.2953   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.3359    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -3.7293    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -4.3549    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -4.5168    1.8205 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 18  6  1  0
 36 21  1  0
 17 10  1  0
 41 25  1  0
 22 16  1  0
 35 28  1  0
 39 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
 12 52  1  0
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 25 62  1  1
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 30 65  1  0
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 33 67  1  0
 37 68  1  0
 37 69  1  0
 41 70  1  1
 44 71  1  0
 44 72  1  0
 44 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.648   2.855   0.498  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.955   2.861  -0.738  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.638   2.431  -0.785  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.107   2.050   0.282  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.869   2.424  -2.082  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.879   0.979  -2.643  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.257   0.727  -2.781  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.963   0.003  -1.852  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.241  -0.003  -1.896  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.260  -0.752  -0.825  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.033  -1.528   0.005  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.428  -1.514  -0.076  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.358  -2.310   0.909  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.952  -2.326   0.990  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.422  -3.222   2.033  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.198  -1.539   0.150  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.855  -0.740  -0.762  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.150   0.066  -1.741  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.194   0.005  -1.757  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.834   0.833  -2.662  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.986  -0.867  -0.897  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.263  -1.608   0.186  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.707  -2.947   0.139  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.267  -3.663  -0.931  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.865  -1.040   1.433  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.390   0.324   1.769  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.598   0.566   2.505  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.097   1.495   1.224  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.901   2.749   1.743  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.024   2.982   2.871  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.615   3.784   1.183  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.500   3.547   0.129  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.227   4.583  -0.444  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.687   2.284  -0.382  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.963   1.227   0.184  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.146  -0.144  -0.272  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.388  -0.344  -1.111  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.704   0.719  -1.925  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.602   2.021  -1.487  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.269   2.939  -2.018  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.327  -0.955   1.057  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.912  -2.182   0.748  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.137  -2.575   1.252  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.728  -3.891   0.898  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.743  -1.775   2.028  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.729   3.014   0.303  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.303   3.680   1.159  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.511   1.893   1.042  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.860   2.702  -1.842  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.376   3.069  -2.804  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.456   0.991  -3.669  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.023  -2.053   0.502  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.974  -2.926   1.570  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.207  -3.974   2.359  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.327  -2.576   2.959  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.467  -3.684   1.870  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.995   1.782  -2.569  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.430  -1.638  -1.644  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.705  -4.704  -0.808  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.839  -3.861  -0.888  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.591  -3.358  -1.930  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.799  -1.722   2.307  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.080   2.853   2.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.300   2.353   3.754  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.084   4.034   3.271  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.513   4.790   1.538  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.145   5.546  -0.122  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.223  -0.508  -0.394  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.258  -1.295  -1.671  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.928  -0.336   1.735  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.777  -3.729   0.571  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.101  -4.355   0.135  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.685  -4.517   1.821  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49   50                                             
CONECT    6    5    7   18   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   52                                                       
CONECT   13   11   14   53                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   54   55   56                                             
CONECT   16   14   17   22                                                  
CONECT   17   16   18   10                                                  
CONECT   18   17   19    6                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   57                                                       
CONECT   21   19   22   36   58                                             
CONECT   22   21   23   25   16                                             
CONECT   23   22   24                                                       
CONECT   24   23   59   60   61                                             
CONECT   25   22   26   41   62                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   63   64   65                                             
CONECT   31   29   32   66                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   67                                                       
CONECT   34   32   35   39                                                  
CONECT   35   34   36   28                                                  
CONECT   36   35   37   41   21                                             
CONECT   37   36   38   68   69                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   34                                                  
CONECT   40   39                                                            
CONECT   41   36   42   25   70                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   71   72   73                                             
CONECT   45   43                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   41                                                            
CONECT   71   44                                                            
CONECT   72   44                                                            
CONECT   73   44                                                            
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
    4.6480    2.8549    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.8608   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    2.4313   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.0499    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.4236   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.9794   -2.6432 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2567    0.7273   -2.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.0029   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406   -0.0030   -1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -0.7523   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -1.5284    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -1.5135   -0.0764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.3103    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3257    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.2218    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8552   -0.7399   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.0656   -1.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9011    2.7490    1.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.9820    2.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    3.7844    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.5467    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1460   -0.1440   -0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3878   -0.3440   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038    0.7194   -1.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    2.0209   -1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2689    2.9387   -2.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -0.9547    1.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9122   -2.1823    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -2.5745    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279   -3.8912    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -1.7746    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    3.0138    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    3.6797    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    1.8931    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604    2.7019   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    3.0691   -2.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.9911   -3.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -2.0530    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -2.9259    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.9739    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -2.5761    2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -3.6842    1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    1.7820   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.6375   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -4.7041   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -3.8615   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5910   -3.3576   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -1.7217    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    2.8528    2.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    2.3526    3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844    4.0343    3.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    4.7897    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    5.5457   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -0.5076   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -1.2953   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.3359    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -3.7293    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -4.3549    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -4.5168    1.8205 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
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 18  6  1  0
 36 21  1  0
 17 10  1  0
 41 25  1  0
 22 16  1  0
 35 28  1  0
 39 34  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  6
 12 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 20 57  1  0
 21 58  1  6
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  1
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 33 67  1  0
 37 68  1  0
 37 69  1  0
 41 70  1  1
 44 71  1  0
 44 72  1  0
 44 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1,.1,.0,.0,.0,]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetic acid	Generator

Chemical Formula

C₃₂H₂₈O₁₃

Average Mass

620.5630 Da

Monoisotopic Mass

620.15299 Da

IUPAC Name

methyl 2-[(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetate

Traditional Name

methyl [(1R,2S,5R,13S,14S,24S)-24-(acetyloxy)-3,9,19-trihydroxy-13-methoxy-11,17-dimethyl-7,15,21-trioxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-3,8,10,12(26),16(25),17,19-heptaen-5-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1OC(=O)C2=C(O)C=C(C)C3=C2C1=C(O)[C@@H]1[C@@]24COC(=O)C5=C(O)C=C(C)C(C(=O)[C@@H]([C@@H]2OC(C)=O)[C@]31OC)=C45

InChI Identifier

InChI=1S/C32H28O13/c1-10-6-14(35)19-23-17(10)25(37)24-28(44-12(3)33)31(23,9-43-29(19)39)27-26(38)20-15(8-16(36)41-4)45-30(40)18-13(34)7-11(2)22(21(18)20)32(24,27)42-5/h6-7,15,24,27-28,34-35,38H,8-9H2,1-5H3/t15-,24+,27-,28+,31+,32-/m1/s1

InChI Key

AIYDSFQELMTKRM-OLWHTFOWSA-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
Talaromyces verruculosus	NPAtlas	31480659

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	2.2	ALOGPS
logP	2.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	192.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.81 m³·mol⁻¹	ChemAxon
Polarizability	58.78 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026638

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

81131471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683062

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Verruculosin B (NP0020543)

MOL for NP0020543 (Verruculosin B)

3D MOL for NP0020543 (Verruculosin B)

3D SDF for NP0020543 (Verruculosin B)

3D-SDF for NP0020543 (Verruculosin B)

PDB for NP0020543 (Verruculosin B)

3D PDB for NP0020543 (Verruculosin B)

SMILES for NP0020543 (Verruculosin B)

INCHI for NP0020543 (Verruculosin B)

Structure for NP0020543 (Verruculosin B)

3D Structure for NP0020543 (Verruculosin B)