NP-MRD: Showing NP-Card for multistalide B (NP0039757)

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Record Information

Version

2.0

Created at

2021-06-20 22:05:49 UTC

Updated at

2021-06-30 00:13:16 UTC

NP-MRD ID

NP0039757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

multistalide B

Provided By

JEOL Database JEOL Logo

Description

multistalide B is found in Chloranthus multistachys. multistalide B was first documented in 2010 (Zhang, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100053D          

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M  END

     RDKit          3D

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   -0.0989    3.9861   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    2.3046   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    3.1150   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.2708    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3758    4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.9436    5.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.7267    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.5222    5.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 41 42  1  0
 16 17  1  0
 18 17  1  0
 40  7  1  0
 37 35  1  0
 37 36  1  0
 35 36  1  0
  7  8  1  0
 17 38  1  0
 27 26  1  0
 26 25  1  0
 22 23  1  0
 27 38  1  0
 23 24  1  0
 40 14  1  0
 20 21  2  0
  8  9  2  0
 10 12  1  0
  7  5  2  0
 38 37  1  0
 12 13  1  6
 35 28  1  0
 10 11  1  0
 28 27  1  0
 17 57  1  1
 18 25  1  0
 28 29  1  6
 10  8  1  0
 38 39  1  6
 12 14  1  0
 28 30  1  0
 40 18  1  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
 25 22  2  0
 32 34  2  0
 22 20  1  0
  5  3  1  0
 20 19  1  0
  5  6  1  0
 18 19  1  6
  3  2  1  0
 12 43  1  0
  3  4  2  0
 15 41  1  0
  2  1  1  0
 43 41  1  0
 27 63  1  1
 10 50  1  1
 40 77  1  1
 16 55  1  0
 16 56  1  0
 26 61  1  0
 26 62  1  0
 41 78  1  1
 43 81  1  1
 42 79  1  0
 42 80  1  0
 35 70  1  1
 37 73  1  1
 36 71  1  0
 36 72  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 11 51  1  0
 29 64  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306212100053D          

 81 88  0  0  0  0            999 V2000
   -0.3033   -6.2258    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -4.8713    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -4.2451    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -4.7230    2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.8287    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -2.6963   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.8330    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -2.2478    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.1414    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.5081    3.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745   -2.0320    4.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.0409    3.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4710    0.1258    3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.4080    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    1.6286    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    2.4069    1.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4529    2.1111    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0204    0.5536    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4243    0.4821    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -0.3099   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.6759   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.5779   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.2720   -3.1241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3702   -1.6629   -3.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.0023   -1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    0.3055   -1.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3564    1.4949   -1.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5479    2.1783   -1.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2744    2.3795   -3.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    1.3633   -1.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9024    2.0545   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.4586   -2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.2348   -3.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    0.4400   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    3.5225   -1.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8320    4.7204   -1.6716 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2633    3.8201   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3303    2.6323   -0.8812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3759    3.0200   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.3355    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1533    2.0814    4.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2251    2.4100    4.6362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7660    0.9665    4.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8094   -6.6297   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -6.2810    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -6.8237    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -3.4739    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -2.8013   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.7444    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -1.6600    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -2.8551    4.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.0153    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.1104    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.6056    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.1826    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    3.4737    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    2.6986    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.1797   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.6171   -3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.1084   -4.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.5563   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.5367   -2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.1313   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    2.8276   -3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.3806   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154    1.2414   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    1.7413   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    2.2676   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    3.2451   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    3.6716   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    5.7005   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    4.7217   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    4.2510    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    3.9861   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    2.3046   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    3.1150   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.2708    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3758    4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.9436    5.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.7267    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.5222    5.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0  0  0  0
 41 42  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 40  7  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 35 36  1  0  0  0  0
  7  8  1  0  0  0  0
 17 38  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 22 23  1  0  0  0  0
 27 38  1  0  0  0  0
 23 24  1  0  0  0  0
 40 14  1  0  0  0  0
 20 21  2  0  0  0  0
  8  9  2  0  0  0  0
 10 12  1  0  0  0  0
  7  5  2  0  0  0  0
 38 37  1  0  0  0  0
 12 13  1  6  0  0  0
 35 28  1  0  0  0  0
 10 11  1  0  0  0  0
 28 27  1  0  0  0  0
 17 57  1  1  0  0  0
 18 25  1  0  0  0  0
 28 29  1  6  0  0  0
 10  8  1  0  0  0  0
 38 39  1  6  0  0  0
 12 14  1  0  0  0  0
 28 30  1  0  0  0  0
 40 18  1  0  0  0  0
 30 31  1  0  0  0  0
 14 15  2  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 32 33  1  0  0  0  0
 25 22  2  0  0  0  0
 32 34  2  0  0  0  0
 22 20  1  0  0  0  0
  5  3  1  0  0  0  0
 20 19  1  0  0  0  0
  5  6  1  0  0  0  0
 18 19  1  6  0  0  0
  3  2  1  0  0  0  0
 12 43  1  0  0  0  0
  3  4  2  0  0  0  0
 15 41  1  0  0  0  0
  2  1  1  0  0  0  0
 43 41  1  0  0  0  0
 27 63  1  1  0  0  0
 10 50  1  1  0  0  0
 40 77  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 41 78  1  1  0  0  0
 43 81  1  1  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
 35 70  1  1  0  0  0
 37 73  1  1  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 11 51  1  0  0  0  0
 29 64  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C2C([H])([H])[C@@]3([H])[C@](O[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])[C@]3([H])C([H])([H])C4=C5[C@@]([H])(\C(=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]45[H])[C@]23OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O10/c1-12(28(38)41-5)23-25-24-15(14-6-17(14)31(24,4)27(37)26(23)36)7-22-30(3)19-8-20(19)32(40,11-42-13(2)35)21(30)9-18-16(10-34)29(39)43-33(18,22)25/h14,17,19-22,25,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,17-,19-,20+,21-,22+,25-,27+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
PTYGXYXSMVKJCZ-XJFAECHSSA-N

> <FORMULA>
C33H38O10

> <MOLECULAR_WEIGHT>
594.657

> <EXACT_MASS>
594.246497424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
61.88164079243326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
0.3903805689999986

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.08458045273007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944634207473864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.860197773834715

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
150.0162

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 88  0  0  0  0  0  0  0  0999 V2000
   -0.3033   -6.2258    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -4.8713    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -4.2451    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -4.7230    2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.8287    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -2.6963   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.8330    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907   -2.2478    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -3.1414    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -1.5081    3.8732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6745   -2.0320    4.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.0409    3.5569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4710    0.1258    3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.4080    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586    1.6286    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    2.4069    1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.1111    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0204    0.5536    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4243    0.4821    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206   -0.3099   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.6759   -1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.5779   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -1.2720   -3.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7045    0.3055   -1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    1.4949   -1.2091 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5479    2.1783   -1.9201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2744    2.3795   -3.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    1.3633   -1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.0545   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    1.4586   -2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1524    2.2348   -3.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    0.4400   -1.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    3.5225   -1.2114 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8320    4.7204   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633    3.8201   -0.5967 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3303    2.6323   -0.8812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3759    3.0200   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -0.3355    1.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1533    2.0814    4.1690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2251    2.4100    4.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.9665    4.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8094   -6.6297   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -6.2810    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -6.8237    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -3.4739    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -2.8013   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.7444    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738   -1.6600    4.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -2.8551    4.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.0153    3.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.1104    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -0.6056    2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.1826    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    3.4737    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    2.6986    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.1797   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.6171   -3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -2.1084   -4.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.5563   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.5367   -2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    1.1313   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    2.8276   -3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7189    0.3806   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1154    1.2414   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    1.7413   -3.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8867    2.2676   -4.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306    3.2451   -2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    3.6716   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877    5.7005   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    4.7217   -2.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    4.2510    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    3.9861   -1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    2.3046   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    3.1150   -2.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.2708    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3758    4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.9436    5.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    2.7267    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.5222    5.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 41 42  1  0
 16 17  1  0
 18 17  1  0
 40  7  1  0
 37 35  1  0
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 40 14  1  0
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  3  4  2  0
 15 41  1  0
  2  1  1  0
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 37 73  1  1
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 23 58  1  0
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 13 52  1  0
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 39 74  1  0
 39 75  1  0
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 30 65  1  0
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 33 67  1  0
 33 68  1  0
 33 69  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.303  -6.226   0.444  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.050  -4.871   0.170  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.631  -4.245   1.219  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.950  -4.723   2.296  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.886  -2.829   0.849  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.039  -2.696  -0.094  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.193  -1.833   1.452  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.791  -2.248   2.520  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.615  -3.141   2.324  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.721  -1.508   3.873  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.675  -2.032   4.796  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.013  -0.041   3.557  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.471   0.126   3.055  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.004   0.408   2.528  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.459   1.629   2.810  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.113   2.407   1.726  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.453   2.111   0.319  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.020   0.554   0.104  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.424   0.482   0.058  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.821  -0.310  -0.972  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.961  -0.676  -1.186  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.665  -0.578  -1.832  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.875  -1.272  -3.124  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.370  -1.663  -3.691  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.389  -0.002  -1.242  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.704   0.306  -1.902  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.356   1.495  -1.209  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.548   2.178  -1.920  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.274   2.380  -3.303  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.845   1.363  -1.782  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.902   2.054  -2.476  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.120   1.459  -2.354  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.152   2.235  -3.113  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.346   0.440  -1.717  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.614   3.523  -1.211  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.832   4.720  -1.672  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.263   3.820  -0.597  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.330   2.632  -0.881  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.376   3.020  -2.041  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.466  -0.336   1.322  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.153   2.081   4.169  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.225   2.410   4.636  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.766   0.967   4.703  0.00  0.00           C+0
HETATM   44  H   UNK     0      -0.809  -6.630  -0.437  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.992  -6.281   1.294  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.594  -6.824   0.633  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.789  -3.474   0.094  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.702  -2.801  -1.129  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.561  -1.744   0.025  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.274  -1.660   4.307  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.020  -2.855   4.392  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.181   0.015   3.883  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.644   1.110   2.607  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.742  -0.606   2.287  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.185   2.183   1.722  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.996   3.474   1.950  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.479   2.699   0.324  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.470  -2.180  -2.978  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.393  -0.617  -3.832  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.162  -2.108  -4.530  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.375  -0.556  -1.867  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.539   0.537  -2.960  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.756   1.131  -0.249  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.059   2.828  -3.668  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.719   0.381  -2.252  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.115   1.241  -0.726  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.123   1.741  -3.012  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.887   2.268  -4.172  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.231   3.245  -2.704  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.492   3.672  -0.597  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.188   5.700  -1.369  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.406   4.722  -2.667  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.212   4.251   0.391  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.099   3.986  -1.831  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.436   2.305  -2.192  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.893   3.115  -2.999  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.566  -0.271   1.349  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.996   2.376   4.784  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.325   2.944   5.576  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.953   2.727   3.900  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.557   0.522   5.667  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6                                                  
CONECT    6    5   47   48   49                                             
CONECT    7   40    8    5                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   12   11    8   50                                             
CONECT   11   10   51                                                       
CONECT   12   10   13   14   43                                             
CONECT   13   12   52   53   54                                             
CONECT   14   40   12   15                                                  
CONECT   15   14   16   41                                                  
CONECT   16   17   15   55   56                                             
CONECT   17   16   18   38   57                                             
CONECT   18   17   25   40   19                                             
CONECT   19   20   18                                                       
CONECT   20   21   22   19                                                  
CONECT   21   20                                                            
CONECT   22   23   25   20                                                  
CONECT   23   22   24   58   59                                             
CONECT   24   23   60                                                       
CONECT   25   26   18   22                                                  
CONECT   26   27   25   61   62                                             
CONECT   27   26   38   28   63                                             
CONECT   28   35   27   29   30                                             
CONECT   29   28   64                                                       
CONECT   30   28   31   65   66                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   67   68   69                                             
CONECT   34   32                                                            
CONECT   35   37   36   28   70                                             
CONECT   36   37   35   71   72                                             
CONECT   37   35   36   38   73                                             
CONECT   38   17   27   37   39                                             
CONECT   39   38   74   75   76                                             
CONECT   40    7   14   18   77                                             
CONECT   41   42   15   43   78                                             
CONECT   42   43   41   79   80                                             
CONECT   43   42   12   41   81                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  176    0
END

RDKit          3D

81 88  0  0  0  0  0  0  0  0999 V2000
   -0.3033   -6.2258    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503   -4.8713    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -4.2451    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499   -4.7230    2.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.8287    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₀

Average Mass

594.6570 Da

Monoisotopic Mass

594.24650 Da

IUPAC Name

methyl 2-[(1S,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9-[(acetyloxy)methyl]-9,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,24}]tetracosa-5,16(24)-dien-23-ylidene]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C2C([H])([H])[C@@]3([H])[C@](O[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]4([H])[C@]3(C([H])([H])[H])[C@]3([H])C([H])([H])C4=C5[C@@]([H])(\C(=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C(=O)[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]5([H])C([H])([H])[C@]45[H])[C@]23OC1=O

InChI Identifier

InChI=1S/C33H38O10/c1-12(28(38)41-5)23-25-24-15(14-6-17(14)31(24,4)27(37)26(23)36)7-22-30(3)19-8-20(19)32(40,11-42-13(2)35)21(30)9-18-16(10-34)29(39)43-33(18,22)25/h14,17,19-22,25,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,17-,19-,20+,21-,22+,25-,27+,30+,31+,32+,33+/m1/s1

InChI Key

PTYGXYXSMVKJCZ-XJFAECHSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chloranthus multistachys	JEOL database	Zhang, S., et al, Tetrahedron Lett. 51, 764 (2010)

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	1.6	ALOGPS
logP	0.39	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.02 m³·mol⁻¹	ChemAxon
Polarizability	61.88 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, S., et al. (2010). Zhang, S., et al, Tetrahedron Lett. 51, 764 (2010). Tetrahedron Lett.

Showing NP-Card for multistalide B (NP0039757)

MOL for NP0039757 (multistalide B)

3D MOL for NP0039757 (multistalide B)

3D SDF for NP0039757 (multistalide B)

3D-SDF for NP0039757 (multistalide B)

PDB for NP0039757 (multistalide B)

3D PDB for NP0039757 (multistalide B)

SMILES for NP0039757 (multistalide B)

INCHI for NP0039757 (multistalide B)

Structure for NP0039757 (multistalide B)

3D Structure for NP0039757 (multistalide B)