NP-MRD: Showing NP-Card for gnidicin (NP0036589)

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Record Information

Version

2.0

Created at

2021-06-20 19:43:21 UTC

Updated at

2021-06-30 00:08:19 UTC

NP-MRD ID

NP0036589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gnidicin

Provided By

JEOL Database JEOL Logo

Description

Gnidicin belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. gnidicin is found in Daphne acutiloba, Daphne gnidium, Gnidia lamprantha and Thymelaea hirsuta. gnidicin was first documented in 2006 (PMID: 16780156). Based on a literature review a small amount of articles have been published on Gnidicin (PMID: 22148316) (PMID: 33759279).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121433D          

 82 89  0  0  0  0            999 V2000
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    3.8309    1.4096   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -3.4606   -1.5201   -3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.8304   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.9710   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    3.2709   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.7487   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.8471   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.9792   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.0618    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    2.0619    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.2945    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.5431    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.4524    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -3.5560    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -4.2170    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -5.5718   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -7.6536   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -8.8965    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -8.0468    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -5.9771    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 11 12  2  0
 12  7  1  0
 30 31  1  0
 25 26  2  0
 31 33  1  0
 23 24  1  1
 15 14  1  0
 21 22  1  0
  4 35  1  0
 18 19  1  6
 35 33  1  0
 15 58  1  1
  4 14  1  0
  4  2  1  1
 23 21  1  0
 18 17  1  0
 16 17  1  0
 33 34  1  0
 16 18  1  0
 31 32  1  1
 30 29  1  0
 30 70  1  6
 29 27  2  0
  2  3  1  0
 14 13  1  0
  2  1  2  3
 13  6  1  0
 27 28  1  0
 32  6  1  0
  6  5  1  0
 19 20  1  0
 35 36  1  0
 27 25  1  0
 36 37  1  0
  6  7  1  1
 37 39  1  0
 25 23  1  0
 39 40  2  0
 40 41  1  0
  7  8  2  0
 37 38  2  0
 31 15  1  0
  8  9  1  0
 41 42  2  0
 21 18  1  0
 42 43  1  0
  9 10  2  0
 43 44  2  0
 23 30  1  0
 44 45  1  0
 10 11  1  0
 45 46  2  0
 46 41  1  0
  4  5  1  0
 16 59  1  1
 21 63  1  6
 29 69  1  0
 35 75  1  1
 33 71  1  6
 14 57  1  1
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 24 65  1  0
 22 64  1  0
 19 60  1  0
 19 61  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 20 62  1  0
 39 76  1  0
 40 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  1  0
M  END


  Mrv1652306202121433D          

 82 89  0  0  0  0            999 V2000
    2.6100   -2.4376    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8439    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.9263    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0565    1.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142    0.2567    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4453   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8309    1.4096   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    1.4877   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.3811   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    3.2171   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    3.1630    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.2693    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.8374   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -1.6314   -0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6999   -1.3612   -0.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8515   -1.8312   -2.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8866   -0.8726   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -1.7825   -3.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1437   -2.7999   -4.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8316   -3.9830   -4.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.0581   -3.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6300   -2.0353   -3.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.2967   -1.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2015   -1.2032   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    0.6385   -2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.3154   -2.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.9745   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    3.0484   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.9695   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.6849   -1.5681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3240    0.1275   -0.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4945    0.9706   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671    0.2088    0.9723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0739    1.6031    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.8249    1.8821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1233   -2.0867    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.1852    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -1.3509    3.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -3.4470    2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -4.3649    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -5.5967    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -6.0982   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -7.2790   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -7.9768    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -7.4977    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -6.3163    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -2.4137    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -2.9716    4.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -0.9266    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -2.4489    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -2.4714    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.8429   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.4239   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    3.9129   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    3.8179    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.2475    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.6912   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.0286   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.6795   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.4228   -5.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.0734   -4.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -3.6900   -3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.3784   -4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.5201   -3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.8304   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.9710   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    3.2709   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.7487   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.8471   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.9792   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.0618    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    2.0619    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.2945    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.5431    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.4524    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -3.5560    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -4.2170    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -5.5718   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -7.6536   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -8.8965    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -8.0468    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -5.9771    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 30 31  1  0  0  0  0
 25 26  2  0  0  0  0
 31 33  1  0  0  0  0
 23 24  1  1  0  0  0
 15 14  1  0  0  0  0
 21 22  1  0  0  0  0
  4 35  1  0  0  0  0
 18 19  1  6  0  0  0
 35 33  1  0  0  0  0
 15 58  1  1  0  0  0
  4 14  1  0  0  0  0
  4  2  1  1  0  0  0
 23 21  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 33 34  1  0  0  0  0
 16 18  1  0  0  0  0
 31 32  1  1  0  0  0
 30 29  1  0  0  0  0
 30 70  1  6  0  0  0
 29 27  2  0  0  0  0
  2  3  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  2  3  0  0  0
 13  6  1  0  0  0  0
 27 28  1  0  0  0  0
 32  6  1  0  0  0  0
  6  5  1  0  0  0  0
 19 20  1  0  0  0  0
 35 36  1  0  0  0  0
 27 25  1  0  0  0  0
 36 37  1  0  0  0  0
  6  7  1  1  0  0  0
 37 39  1  0  0  0  0
 25 23  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  7  8  2  0  0  0  0
 37 38  2  0  0  0  0
 31 15  1  0  0  0  0
  8  9  1  0  0  0  0
 41 42  2  0  0  0  0
 21 18  1  0  0  0  0
 42 43  1  0  0  0  0
  9 10  2  0  0  0  0
 43 44  2  0  0  0  0
 23 30  1  0  0  0  0
 44 45  1  0  0  0  0
 10 11  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  4  5  1  0  0  0  0
 16 59  1  1  0  0  0
 21 63  1  6  0  0  0
 29 69  1  0  0  0  0
 35 75  1  1  0  0  0
 33 71  1  6  0  0  0
 14 57  1  1  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 24 65  1  0  0  0  0
 22 64  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 20 62  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
 44 80  1  0  0  0  0
 45 81  1  0  0  0  0
 46 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
OTTFLYUONKAFGT-LUUDNWDQSA-N

> <FORMULA>
C36H36O10

> <MOLECULAR_WEIGHT>
628.674

> <EXACT_MASS>
628.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.297437446792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
4.335955074333334

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.327888189956163

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64635001670891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859472193

> <JCHEM_POLAR_SURFACE_AREA>
144.28

> <JCHEM_REFRACTIVITY>
163.38829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 89  0  0  0  0  0  0  0  0999 V2000
    2.6100   -2.4376    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8439    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.9263    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0565    1.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142    0.2567    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4453   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8309    1.4096   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    1.4877   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0739    1.6031    1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878   -0.8249    1.8821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1233   -2.0867    1.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -2.1852    2.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -1.3509    3.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -3.4470    2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -4.3649    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -5.5967    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -6.0982   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -7.2790   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -7.9768    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -7.4977    1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -6.3163    2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -2.4137    3.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -2.9716    4.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -0.9266    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -2.4489    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0393   -2.4714    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8581    0.8429   -2.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    2.4239   -3.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    3.9129   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    3.8179    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.2475    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.6912   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.0286   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.6795   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.4228   -5.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.0734   -4.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -3.6900   -3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.3784   -4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.5201   -3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.8304   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.9710   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    3.2709   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.7487   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.8471   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.9792   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.0618    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    2.0619    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.2945    1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.5431    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.4524    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -3.5560    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -4.2170    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -5.5718   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -7.6536   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -8.8965    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926   -8.0468    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -5.9771    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 11 12  2  0
 12  7  1  0
 30 31  1  0
 25 26  2  0
 31 33  1  0
 23 24  1  1
 15 14  1  0
 21 22  1  0
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 35 33  1  0
 15 58  1  1
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 23 21  1  0
 18 17  1  0
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 31 32  1  1
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  2  3  1  0
 14 13  1  0
  2  1  2  3
 13  6  1  0
 27 28  1  0
 32  6  1  0
  6  5  1  0
 19 20  1  0
 35 36  1  0
 27 25  1  0
 36 37  1  0
  6  7  1  1
 37 39  1  0
 25 23  1  0
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  7  8  2  0
 37 38  2  0
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  8  9  1  0
 41 42  2  0
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 42 43  1  0
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 43 44  2  0
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 10 11  1  0
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 16 59  1  1
 21 63  1  6
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 33 71  1  6
 14 57  1  1
  8 52  1  0
  9 53  1  0
 10 54  1  0
 11 55  1  0
 12 56  1  0
 24 65  1  0
 22 64  1  0
 19 60  1  0
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 34 72  1  0
 34 73  1  0
 34 74  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
 28 66  1  0
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 20 62  1  0
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 42 78  1  0
 43 79  1  0
 44 80  1  0
 45 81  1  0
 46 82  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       2.610  -2.438   3.443  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.977  -1.844   2.291  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.426  -1.926   1.863  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.034  -1.056   1.366  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.614   0.257   1.221  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.719   0.445  -0.186  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.831   1.410  -0.544  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.294   1.488  -1.871  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.306   2.381  -2.227  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.867   3.217  -1.265  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.415   3.163   0.051  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.403   2.269   0.409  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.997  -0.837  -0.743  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.010  -1.631  -0.075  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.700  -1.361  -0.846  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.852  -1.831  -2.275  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.887  -0.873  -3.324  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.240  -1.783  -3.350  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.144  -2.800  -4.459  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.832  -3.983  -4.066  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.572  -1.058  -3.256  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.630  -2.035  -3.417  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.833  -0.297  -1.950  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.201  -1.203  -0.903  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.016   0.639  -2.127  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.078   0.315  -2.646  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.741   1.974  -1.574  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.752   3.048  -1.493  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.443   1.970  -1.253  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.712   0.685  -1.568  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.324   0.128  -0.542  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.494   0.971  -0.712  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.167   0.209   0.972  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.074   1.603   1.622  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.588  -0.825   1.882  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.123  -2.087   1.860  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.214  -2.185   2.656  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.591  -1.351   3.464  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.946  -3.447   2.420  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.588  -4.365   1.508  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.342  -5.597   1.236  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.358  -6.098  -0.074  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.040  -7.279  -0.376  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.705  -7.977   0.630  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.683  -7.498   1.938  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.000  -6.316   2.241  0.00  0.00           C+0
HETATM   47  H   UNK     0       1.598  -2.414   3.830  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.331  -2.972   4.057  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.860  -0.927   1.764  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.521  -2.449   0.907  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.039  -2.471   2.589  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.858   0.843  -2.632  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.653   2.424  -3.256  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.655   3.913  -1.542  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.849   3.818   0.802  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.061   2.248   1.442  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.283  -2.691  -0.128  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.065  -2.029  -0.444  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.529  -2.680  -2.342  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.587  -2.423  -5.387  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.895  -3.073  -4.674  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.746  -3.690  -3.866  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.640  -0.378  -4.116  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.461  -1.520  -3.529  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.839  -1.830  -1.304  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.321   3.971  -1.091  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.158   3.271  -2.485  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.577   2.749  -0.840  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.917   2.847  -0.895  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.158   0.979  -2.471  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.228  -0.062   0.996  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.912   2.062   1.518  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.811   2.295   1.214  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.296   1.543   2.694  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.628  -0.452   2.914  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.835  -3.556   3.031  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.710  -4.217   0.884  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.844  -5.572  -0.876  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.050  -7.654  -1.396  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.235  -8.896   0.395  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.193  -8.047   2.725  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.983  -5.977   3.273  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   49   50   51                                             
CONECT    4   35   14    2    5                                             
CONECT    5    6    4                                                       
CONECT    6   13   32    5    7                                             
CONECT    7   12    6    8                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   12   10   55                                                  
CONECT   12   11    7   56                                                  
CONECT   13   14    6                                                       
CONECT   14   15    4   13   57                                             
CONECT   15   16   14   58   31                                             
CONECT   16   15   17   18   59                                             
CONECT   17   18   16                                                       
CONECT   18   19   17   16   21                                             
CONECT   19   18   20   60   61                                             
CONECT   20   19   62                                                       
CONECT   21   22   23   18   63                                             
CONECT   22   21   64                                                       
CONECT   23   24   21   25   30                                             
CONECT   24   23   65                                                       
CONECT   25   26   27   23                                                  
CONECT   26   25                                                            
CONECT   27   29   28   25                                                  
CONECT   28   27   66   67   68                                             
CONECT   29   30   27   69                                                  
CONECT   30   31   29   70   23                                             
CONECT   31   30   33   32   15                                             
CONECT   32   31    6                                                       
CONECT   33   31   35   34   71                                             
CONECT   34   33   72   73   74                                             
CONECT   35    4   33   36   75                                             
CONECT   36   35   37                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40   76                                                  
CONECT   40   39   41   77                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   78                                                  
CONECT   43   42   44   79                                                  
CONECT   44   43   45   80                                                  
CONECT   45   44   46   81                                                  
CONECT   46   45   41   82                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  178    0
END

RDKit          3D

82 89  0  0  0  0  0  0  0  0999 V2000
    2.6100   -2.4376    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8439    2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.9263    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0565    1.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6142    0.2567    1.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4453   -0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8309    1.4096   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941    1.4877   -1.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.3811   -2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    3.2171   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    3.1630    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.2693    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -0.8374   -0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101   -1.6314   -0.0753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6999   -1.3612   -0.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8515   -1.8312   -2.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8866   -0.8726   -3.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8316   -3.9830   -4.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -1.0581   -3.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6300   -2.0353   -3.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.2967   -1.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.6547    3.9129   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8495    3.8179    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.2475    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.6912   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.0286   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286   -2.6795   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -2.4228   -5.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.0734   -4.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -3.6900   -3.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400   -0.3784   -4.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.5201   -3.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390   -1.8304   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    3.9710   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    3.2709   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5771    2.7487   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    2.8471   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.9792   -2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.0618    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    2.0619    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2963    1.5431    2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.4524    2.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0496   -7.6536   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1926   -8.0468    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -5.9771    3.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
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 46 82  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₁₀

Average Mass

628.6740 Da

Monoisotopic Mass

628.23085 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35+,36-/m1/s1

InChI Key

OTTFLYUONKAFGT-LUUDNWDQSA-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
Daphne acutiloba	LOTUS Database	35616633
Daphne gnidium	JEOL database	Vidal, V., et al, J. Nat. Prod. 75, 414 (2012)
Gnidia lamprantha	Plant	KNApSAcK
Thymelaea hirsuta	LOTUS Database	35616633

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	2.98	ALOGPS
logP	4.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.39 m³·mol⁻¹	ChemAxon
Polarizability	65.3 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28525253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70691946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vidal V, Potterat O, Louvel S, Hamy F, Mojarrab M, Sanglier JJ, Klimkait T, Hamburger M: Library-based discovery and characterization of daphnane diterpenes as potent and selective HIV inhibitors in Daphne gnidium. J Nat Prod. 2012 Mar 23;75(3):414-9. doi: 10.1021/np200855d. Epub 2011 Dec 8. [PubMed:22148316 ]
Sisakht M, Mahmoodzadeh A, Darabian M: Plant-derived chemicals as potential inhibitors of SARS-CoV-2 main protease (6LU7), a virtual screening study. Phytother Res. 2021 Jun;35(6):3262-3274. doi: 10.1002/ptr.7041. Epub 2021 Mar 23. [PubMed:33759279 ]
Zhou GX, Yang YC, Shi JG: [Study of chemical constituents in stem rind of Daphne giraldii]. Zhongguo Zhong Yao Za Zhi. 2006 Apr;31(7):555-7. [PubMed:16780156 ]
Vidal, V., et al. (2012). Vidal, V., et al, J. Nat. Prod. 75, 414 (2012). J. Nat. Prod..

Showing NP-Card for gnidicin (NP0036589)

MOL for NP0036589 (gnidicin)

3D MOL for NP0036589 (gnidicin)

3D SDF for NP0036589 (gnidicin)

3D-SDF for NP0036589 (gnidicin)

PDB for NP0036589 (gnidicin)

3D PDB for NP0036589 (gnidicin)

SMILES for NP0036589 (gnidicin)

INCHI for NP0036589 (gnidicin)

Structure for NP0036589 (gnidicin)

3D Structure for NP0036589 (gnidicin)