NP-MRD: Showing NP-Card for dysolenticin A (NP0036312)

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Record Information

Version

2.0

Created at

2021-06-20 19:31:06 UTC

Updated at

2021-06-30 00:07:54 UTC

NP-MRD ID

NP0036312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dysolenticin A

Provided By

JEOL Database JEOL Logo

Description

dysolenticin A is found in Dysoxylum lenticellatum. dysolenticin A was first documented in 2011 (Huang, H. -L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121313D          

 83 87  0  0  0  0            999 V2000
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    2.1934   -1.2159    4.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -5.8874   -0.9712    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.6348    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -1.0007    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    0.3462    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -3.7837    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -3.3631    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -3.0504    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -4.0137    5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -4.7242    3.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -3.4209    4.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.8144    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -4.3993    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -3.9915    4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -3.7543    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -1.9323    4.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -1.5956    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 13  1  0
 13 11  1  0
  5  6  1  0
 34 35  1  0
  6  7  2  0
 11 12  1  1
  8  7  1  0
 13 14  1  0
 14 25  1  0
  2  4  1  0
 30 32  1  0
 30  4  1  0
  8  9  1  0
 14 15  1  0
 25 19  1  0
 19 17  1  0
 17 16  1  0
 16 15  1  0
  7 28  1  0
  2  1  1  1
 11 10  1  0
 28 29  1  6
 10  9  1  0
 30 31  1  1
 11 28  1  0
 19 21  1  0
 33 34  1  0
  2  3  1  0
 33 32  1  0
 19 20  1  1
 34  2  1  0
 17 18  2  0
 30  8  1  0
 21 24  1  1
  4  5  1  0
 21 22  1  0
 28 27  1  0
 21 23  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  1
 32 78  1  0
 32 79  1  0
  4 42  1  6
  5 43  1  0
  5 44  1  0
  6 45  1  0
  8 46  1  6
 10 49  1  0
 10 50  1  0
  9 47  1  0
  9 48  1  0
 27 70  1  0
 27 71  1  0
 26 68  1  0
 26 69  1  0
 13 54  1  6
 35 83  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 55  1  1
 25 66  1  0
 25 67  1  0
 15 56  1  0
 15 57  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 20 58  1  0
 24 65  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
M  END


  Mrv1652306202121313D          

 83 87  0  0  0  0            999 V2000
    2.1524   -1.7772    6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.2159    4.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5452    0.2913    4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.3474    3.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3813   -0.7643    4.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6616   -0.8723    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.6484    2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -2.6016    2.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3561   -2.2383    0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5737   -2.0470   -0.0851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6191   -1.0722    0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9635    0.3448    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -0.9738   -0.2339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1352   -0.1186   -1.5296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5793   -0.0459   -2.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0939   -1.3307   -2.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2707   -2.2936   -2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293   -3.4708   -2.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.8889   -3.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9555   -2.9399   -2.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -1.8454   -4.9457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0787   -3.2091   -5.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -0.8172   -5.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -1.4597   -5.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168   -0.6024   -2.7283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9348   -0.4293    0.8925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2112   -0.6250    2.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0648   -1.6027    1.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7110   -3.0246    1.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.7586    3.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0101   -3.7699    4.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -3.3669    2.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9920   -3.3404    3.5014 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3410   -1.9139    3.9268 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6541   -1.1580    2.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -1.5709    6.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -2.8565    6.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -1.3135    6.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    0.8000    5.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    0.4193    5.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.8188    3.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -0.7015    3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -1.2476    5.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    0.2996    4.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.2208    4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -3.6034    2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -3.0401    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.3347    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876   -1.6906   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -3.0223   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.1281    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    0.6245   -0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    0.4009    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198   -1.9950   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    0.9081   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2525    0.3615   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    0.6183   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -3.7752   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -3.1402   -6.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -3.9668   -5.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953   -3.5725   -5.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -0.7913   -6.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5708    0.2000   -5.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318   -1.0473   -5.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -2.0326   -4.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.2163   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.7059   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8874   -0.9712    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.6348    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -1.0007    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8467    0.3462    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -3.7837    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -3.3631    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -3.0504    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -4.0137    5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -4.7242    3.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -3.4209    4.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -2.8144    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -4.3993    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -3.9915    4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -3.7543    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -1.9323    4.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -1.5956    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0  0  0  0
 26 13  1  0  0  0  0
 13 11  1  0  0  0  0
  5  6  1  0  0  0  0
 34 35  1  0  0  0  0
  6  7  2  0  0  0  0
 11 12  1  1  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
  2  4  1  0  0  0  0
 30 32  1  0  0  0  0
 30  4  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
 25 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7 28  1  0  0  0  0
  2  1  1  1  0  0  0
 11 10  1  0  0  0  0
 28 29  1  6  0  0  0
 10  9  1  0  0  0  0
 30 31  1  1  0  0  0
 11 28  1  0  0  0  0
 19 21  1  0  0  0  0
 33 34  1  0  0  0  0
  2  3  1  0  0  0  0
 33 32  1  0  0  0  0
 19 20  1  1  0  0  0
 34  2  1  0  0  0  0
 17 18  2  0  0  0  0
 30  8  1  0  0  0  0
 21 24  1  1  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
 28 27  1  0  0  0  0
 21 23  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  1  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  0  0  0  0
  8 46  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 13 54  1  6  0  0  0
 35 83  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 55  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 20 58  1  0  0  0  0
 24 65  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036312

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18-,19-,20+,22-,23+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
HEMYFRUQBYQMQP-ATRGXSIFSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97505615856886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-hydroxy-5-[(1S,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.177199565333332

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.62895746104143

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35935661817298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.80680201797706

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
137.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-3-hydroxy-5-[(1S,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    2.1524   -1.7772    6.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.2159    4.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5452    0.2913    4.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346   -1.3474    3.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3813   -0.7643    4.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -0.8723    3.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.6484    2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -2.6016    2.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3561   -2.2383    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5737   -2.0470   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -1.0722    0.4968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9635    0.3448    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8587   -3.3631    2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2695   -4.7242    3.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5289   -4.3993    2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -3.9915    4.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -3.7543    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518   -1.9323    4.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -1.5956    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 64  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.152  -1.777   6.149  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.193  -1.216   4.711  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.545   0.291   4.860  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.835  -1.347   3.918  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.381  -0.764   4.672  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.662  -0.872   3.897  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.827  -1.648   2.811  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.728  -2.602   2.309  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.356  -2.238   0.851  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.574  -2.047  -0.085  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.619  -1.072   0.497  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.964   0.345   0.545  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.998  -0.974  -0.234  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.135  -0.119  -1.530  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.579  -0.046  -2.046  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.094  -1.331  -2.423  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.271  -2.294  -2.889  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.629  -3.471  -2.918  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.870  -1.889  -3.376  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.955  -2.940  -2.961  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.826  -1.845  -4.946  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.079  -3.209  -5.611  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.787  -0.817  -5.556  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.494  -1.460  -5.345  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.317  -0.602  -2.728  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.935  -0.429   0.893  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.211  -0.625   2.238  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.065  -1.603   1.918  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.711  -3.025   1.933  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.488  -2.759   3.325  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.010  -3.770   4.409  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.734  -3.367   2.633  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.992  -3.340   3.501  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.341  -1.914   3.927  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.654  -1.158   2.753  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.098  -1.571   6.666  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.018  -2.857   6.191  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.364  -1.313   6.750  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.865   0.800   5.551  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.560   0.419   5.255  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.496   0.819   3.901  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.971  -0.702   3.035  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.529  -1.248   5.642  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.210   0.300   4.870  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.460  -0.221   4.241  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.171  -3.603   2.242  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.251  -3.040   0.414  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.264  -1.335   0.833  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.188  -1.691  -1.043  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.027  -3.022  -0.291  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.667   1.128   0.842  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.578   0.625  -0.442  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.120   0.401   1.238  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.320  -1.995  -0.468  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.824   0.908  -1.300  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.253   0.362  -1.286  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.661   0.618  -2.914  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.469  -3.775  -2.978  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.929  -3.140  -6.696  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.369  -3.967  -5.263  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.095  -3.572  -5.437  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.680  -0.791  -6.648  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.571   0.200  -5.217  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.832  -1.047  -5.326  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.884  -2.033  -4.838  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.328   0.216  -3.458  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.262  -0.706  -2.467  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.887  -0.971   0.881  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.163   0.635   0.764  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.895  -1.001   3.008  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.847   0.346   2.591  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.111  -3.784   1.425  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.859  -3.363   2.967  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.698  -3.050   1.460  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.779  -4.014   5.140  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.270  -4.724   3.945  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.869  -3.421   4.958  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.971  -2.814   1.718  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.529  -4.399   2.323  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.880  -3.991   4.373  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.818  -3.754   2.909  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.252  -1.932   4.538  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.402  -1.596   2.312  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   34                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2   30    5   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6    5    7   45                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   30   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   13   12   10   28                                             
CONECT   12   11   51   52   53                                             
CONECT   13   26   11   14   54                                             
CONECT   14   13   25   15   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   17   15                                                       
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   25   17   21   20                                             
CONECT   20   19   58                                                       
CONECT   21   19   24   22   23                                             
CONECT   22   21   59   60   61                                             
CONECT   23   21   62   63   64                                             
CONECT   24   21   65                                                       
CONECT   25   14   19   66   67                                             
CONECT   26   27   13   68   69                                             
CONECT   27   26   28   70   71                                             
CONECT   28    7   29   11   27                                             
CONECT   29   28   72   73   74                                             
CONECT   30   32    4   31    8                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   33   78   79                                             
CONECT   33   34   32   80   81                                             
CONECT   34   35   33    2   82                                             
CONECT   35   34   83                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    2.1524   -1.7772    6.1493 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

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(3S,5R)-3-hydroxy-5-[(1S,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one

Traditional Name

(3S,5R)-3-hydroxy-5-[(1S,2R,5R,7R,11S,14S,15S)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-3-(2-hydroxypropan-2-yl)oxan-2-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)22-9-8-21-20(27(22,5)13-12-23(25)31)11-15-28(6)19(10-14-29(21,28)7)18-16-30(34,26(3,4)33)24(32)35-17-18/h8,18-20,22-23,31,33-34H,9-17H2,1-7H3/t18-,19-,20+,22-,23+,27+,28-,29+,30+/m0/s1

InChI Key

HEMYFRUQBYQMQP-ATRGXSIFSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dysoxylum lenticellatum	JEOL database	Huang, H. -L., et al, J. Nat. Prod. 74, 2235 (2011)

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	5	ALOGPS
logP	4.18	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.04 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Huang, H. -L., et al. (2011). Huang, H. -L., et al, J. Nat. Prod. 74, 2235 (2011). J. Nat. Prod..

Showing NP-Card for dysolenticin A (NP0036312)

MOL for NP0036312 (dysolenticin A)

3D MOL for NP0036312 (dysolenticin A)

3D SDF for NP0036312 (dysolenticin A)

3D-SDF for NP0036312 (dysolenticin A)

PDB for NP0036312 (dysolenticin A)

3D PDB for NP0036312 (dysolenticin A)

SMILES for NP0036312 (dysolenticin A)

INCHI for NP0036312 (dysolenticin A)

Structure for NP0036312 (dysolenticin A)

3D Structure for NP0036312 (dysolenticin A)