NP-MRD: Showing NP-Card for gelsebanine (NP0032415)

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Record Information

Version

2.0

Created at

2021-06-19 23:13:34 UTC

Updated at

2021-06-30 00:01:34 UTC

NP-MRD ID

NP0032415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gelsebanine

Provided By

JEOL Database JEOL Logo

Description

gelsebanine is found in Gelsemium elegans. gelsebanine was first documented in 2006 (Xu, Y. -K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101133D          

 73 80  0  0  0  0            999 V2000
   -1.5478    2.4727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2897   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.1283   -1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9550   -0.9105   -3.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4207   -2.1745   -2.5387 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4203   -3.2340   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.8124   -1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7532   -0.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036   -0.1146    0.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8249    0.9852    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1136    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    0.4816    1.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.2398    2.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4146    1.2502    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4043    0.1606    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0162    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.6375    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    2.0416    1.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0280    3.1008    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1792   -3.3373    4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -3.9832    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -2.5848    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    1.2137    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    2.2444   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.6311   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    0.8181   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.4180   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 37  1  0  0  0  0
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  2 40  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END

     RDKit          3D

 73 80  0  0  0  0  0  0  0  0999 V2000
   -1.5478    2.4727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2897   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2810    1.2398    2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3379    2.3798   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  3
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 22 58  1  1
 20 54  1  6
 19 52  1  0
 19 53  1  0
 13 48  1  0
 13 49  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 33 68  1  0
 33 69  1  0
 36 72  1  0
 36 73  1  0
 29 65  1  0
 28 64  1  0
 27 63  1  0
 30 66  1  0
  7 46  1  1
  8 47  1  6
  4 41  1  0
  4 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202101133D          

 73 80  0  0  0  0            999 V2000
   -1.5478    2.4727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2897   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.1283   -1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9550   -0.9105   -3.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4207   -2.1745   -2.5387 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4203   -3.2340   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.8124   -1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7532   -0.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036   -0.1146    0.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8249    0.9852    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1136    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    0.4816    1.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.2398    2.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4146    1.2502    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4043    0.1606    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0162    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.6375    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    2.0416    1.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3379    2.3798   -0.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1748    2.7968   -0.9393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6172    3.7044   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    3.4594    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8211    3.7291   -0.5252 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9610    4.1474    0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    2.5272    1.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -0.7529    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -1.5323    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.7060    3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -3.0723    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -2.2804    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.1217    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5395    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7214    1.3247   -0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5691    0.4063   -1.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0860   -1.0140   -1.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9289   -1.0333   -0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2901   -0.4582    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.7090   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    3.2455   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.1275   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -0.9903   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.6348   -3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -3.4713   -3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.9760   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.1518   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -2.6894   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.1395   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.8827    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.2631    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.0708    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    2.5007    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    3.2218    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.5435   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.8963   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    3.9608   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    4.6375   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    3.2069   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.4255    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.8418   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    4.5269   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.6428    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1008    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.2638    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -3.3373    4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -3.9832    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -2.5848    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    1.2137    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    2.2444   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.6311   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    0.8181   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.4180   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -2.0605    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -0.4919   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0  0  0  0
 36 37  1  0  0  0  0
 14 13  1  0  0  0  0
 29 28  2  0  0  0  0
 25 62  1  1  0  0  0
 28 27  1  0  0  0  0
 27 26  2  0  0  0  0
 17 15  1  0  0  0  0
 31 30  2  0  0  0  0
 30 29  1  0  0  0  0
 31 26  1  0  0  0  0
 18 51  1  1  0  0  0
 15 14  1  0  0  0  0
 20 21  1  0  0  0  0
 14 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 12  1  0  0  0  0
 12 10  1  0  0  0  0
  9 10  1  6  0  0  0
  9 31  1  0  0  0  0
 25 22  1  0  0  0  0
 10 11  2  0  0  0  0
  9 32  1  0  0  0  0
 23 24  1  0  0  0  0
 35  7  1  0  0  0  0
 22 20  1  0  0  0  0
 34  3  1  0  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 19 18  1  0  0  0  0
 35 71  1  6  0  0  0
 18 25  1  0  0  0  0
 32 67  1  1  0  0  0
 15 16  2  0  0  0  0
 34 70  1  6  0  0  0
 18 17  1  0  0  0  0
  7  5  1  0  0  0  0
 12 13  1  0  0  0  0
 34 33  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
 34 35  1  0  0  0  0
  5  6  1  0  0  0  0
 33 32  1  0  0  0  0
  3  2  1  6  0  0  0
 35 36  1  0  0  0  0
  2  1  2  3  0  0  0
 14 50  1  6  0  0  0
 22 58  1  1  0  0  0
 20 54  1  6  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 29 65  1  0  0  0  0
 28 64  1  0  0  0  0
 27 63  1  0  0  0  0
 30 66  1  0  0  0  0
  7 46  1  1  0  0  0
  8 47  1  6  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  2 40  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@@]([H])(C([H])([H])N3C(=O)[C@]4(C5=C([H])C([H])=C([H])C([H])=C35)[C@@]3([H])[C@]5([H])N(C([H])([H])[H])C([H])([H])[C@@]3(C([H])=C([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC([H])([H])[C@]53[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18-,20+,22-,23+,24+,25+,26-,29-,30-/m0/s1

> <INCHI_KEY>
QTXUXQFNNPLFTD-JBXVOFHBSA-N

> <FORMULA>
C30H36N2O5

> <MOLECULAR_WEIGHT>
504.627

> <EXACT_MASS>
504.262422267

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.96050173401072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-hexahydro-2H-cyclopenta[b]furan-3-yl]methyl}-2'-ethenyl-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2675883499999991

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.44850597235353

> <JCHEM_PKA_STRONGEST_BASIC>
9.731823747753445

> <JCHEM_POLAR_SURFACE_AREA>
79.31000000000002

> <JCHEM_REFRACTIVITY>
136.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2'S,3S,5'S,6'S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-hexahydrocyclopenta[b]furan-3-yl]methyl}-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 80  0  0  0  0  0  0  0  0999 V2000
   -1.5478    2.4727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2897   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.1283   -1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9550   -0.9105   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -2.1745   -2.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -3.2340   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.8124   -1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7532   -0.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036   -0.1146    0.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8249    0.9852    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1136    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    0.4816    1.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.2398    2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.2502    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4043    0.1606    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0162    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.6375    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    2.0416    1.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3379    2.3798   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.7968   -0.9393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6172    3.7044   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    3.4594    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8211    3.7291   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    4.1474    0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    2.5272    1.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -0.7529    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -1.5323    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.7060    3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -3.0723    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -2.2804    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.1217    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5395    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7214    1.3247   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.4063   -1.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0860   -1.0140   -1.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9289   -1.0333   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -0.4582    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.7090   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    3.2455   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.1275   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -0.9903   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.6348   -3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -3.4713   -3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.9760   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.1518   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -2.6894   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.1395   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.8827    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.2631    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.0708    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    2.5007    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    3.2218    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.5435   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.8963   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    3.9608   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    4.6375   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    3.2069   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.4255    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.8418   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    4.5269   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.6428    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1008    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.2638    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -3.3373    4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -3.9832    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -2.5848    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    1.2137    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    2.2444   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.6311   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    0.8181   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.4180   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -2.0605    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -0.4919   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 36 37  1  0
 14 13  1  0
 29 28  2  0
 25 62  1  1
 28 27  1  0
 27 26  2  0
 17 15  1  0
 31 30  2  0
 30 29  1  0
 31 26  1  0
 18 51  1  1
 15 14  1  0
 20 21  1  0
 14 25  1  0
 22 23  1  0
 26 12  1  0
 12 10  1  0
  9 10  1  6
  9 31  1  0
 25 22  1  0
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  9 32  1  0
 23 24  1  0
 35  7  1  0
 22 20  1  0
 34  3  1  0
 20 19  1  0
  7  8  1  0
  9  8  1  0
 19 18  1  0
 35 71  1  6
 18 25  1  0
 32 67  1  1
 15 16  2  0
 34 70  1  6
 18 17  1  0
  7  5  1  0
 12 13  1  0
 34 33  1  0
  5  4  1  0
  4  3  1  0
  8  3  1  0
 34 35  1  0
  5  6  1  0
 33 32  1  0
  3  2  1  6
 35 36  1  0
  2  1  2  3
 14 50  1  6
 22 58  1  1
 20 54  1  6
 19 52  1  0
 19 53  1  0
 13 48  1  0
 13 49  1  0
 21 55  1  0
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 29 65  1  0
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 27 63  1  0
 30 66  1  0
  7 46  1  1
  8 47  1  6
  4 41  1  0
  4 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  2 40  1  0
  1 38  1  0
  1 39  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      -1.548   2.473  -2.807  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.167   1.290  -2.306  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.067   0.128  -1.980  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.955  -0.911  -3.136  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.421  -2.175  -2.539  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.420  -3.234  -2.620  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.764  -1.812  -1.144  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.702  -0.753  -0.758  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.904  -0.115   0.649  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.825   0.985   0.904  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.795   2.114   0.431  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.124   0.482   1.793  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.281   1.240   2.237  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.415   1.250   1.205  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.404   0.161   1.504  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.134  -1.016   1.683  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.675   0.638   1.528  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.698   2.042   1.315  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.338   2.380  -0.035  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.175   2.797  -0.939  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.617   3.704  -2.077  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.206   3.459   0.049  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.821   3.729  -0.525  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.961   4.147   0.522  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.256   2.527   1.279  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.280  -0.753   2.304  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.342  -1.532   3.265  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.290  -2.706   3.677  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.527  -3.072   3.134  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.138  -2.280   2.158  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.501  -1.122   1.730  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.297   0.540   0.824  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.721   1.325  -0.428  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.569   0.406  -1.654  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.086  -1.014  -1.287  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.929  -1.033  -0.020  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.290  -0.458   1.114  0.00  0.00           O+0
HETATM   38  H   UNK     0      -2.586   2.709  -3.018  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.814   3.245  -3.018  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.102   1.127  -2.149  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.924  -0.990  -3.505  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.593  -0.635  -3.984  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.208  -3.471  -3.668  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.475  -2.976  -2.131  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.803  -4.152  -2.160  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.850  -2.689  -0.500  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.676  -1.139  -0.844  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.621   0.883   3.215  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.921   2.263   2.396  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.042   1.071   0.191  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.264   2.501   2.132  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.029   3.222   0.097  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.900   1.544  -0.463  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.717   1.896  -1.369  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.773   3.961  -2.724  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.050   4.638  -1.701  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.373   3.207  -2.694  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.625   4.426   0.370  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.405   2.842  -1.011  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.857   4.527  -1.273  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.123   3.643   0.413  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.028   3.101   2.186  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.299  -1.264   3.697  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.179  -3.337   4.427  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.015  -3.983   3.473  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.100  -2.585   1.761  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.291   1.214   1.689  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.142   2.244  -0.535  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.771   1.631  -0.335  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.107   0.818  -2.515  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.703  -1.418  -2.101  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.205  -2.061   0.242  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.868  -0.492  -0.185  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3   34    4    8    2                                             
CONECT    4    5    3   41   42                                             
CONECT    5    7    4    6                                                  
CONECT    6    5   43   44   45                                             
CONECT    7   35    8    5   46                                             
CONECT    8    7    9    3   47                                             
CONECT    9   10   31   32    8                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   26   10   13                                                  
CONECT   13   14   12   48   49                                             
CONECT   14   13   15   25   50                                             
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   51   19   25   17                                             
CONECT   19   20   18   52   53                                             
CONECT   20   21   22   19   54                                             
CONECT   21   20   55   56   57                                             
CONECT   22   23   25   20   58                                             
CONECT   23   22   24   59   60                                             
CONECT   24   23   61                                                       
CONECT   25   62   14   22   18                                             
CONECT   26   27   31   12                                                  
CONECT   27   28   26   63                                                  
CONECT   28   29   27   64                                                  
CONECT   29   28   30   65                                                  
CONECT   30   31   29   66                                                  
CONECT   31   30   26    9                                                  
CONECT   32   37    9   67   33                                             
CONECT   33   34   32   68   69                                             
CONECT   34    3   70   33   35                                             
CONECT   35    7   71   34   36                                             
CONECT   36   37   35   72   73                                             
CONECT   37   32   36                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  160    0
END

RDKit          3D

73 80  0  0  0  0  0  0  0  0999 V2000
   -1.5478    2.4727   -2.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.2897   -2.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.1283   -1.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9550   -0.9105   -3.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -2.1745   -2.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -3.2340   -2.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -1.8124   -1.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -0.7532   -0.7582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9036   -0.1146    0.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8249    0.9852    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1136    0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    0.4816    1.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    1.2398    2.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    1.2502    1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4043    0.1606    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.0162    1.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.6375    1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6981    2.0416    1.3146 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3379    2.3798   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    2.7968   -0.9393 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6172    3.7044   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    3.4594    0.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8211    3.7291   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    4.1474    0.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555    2.5272    1.2790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2803   -0.7529    2.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -1.5323    3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -2.7060    3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266   -3.0723    3.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -2.2804    2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -1.1217    1.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.5395    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7214    1.3247   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.4063   -1.6539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0860   -1.0140   -1.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9289   -1.0333   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -0.4582    1.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    2.7090   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    3.2455   -3.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    1.1275   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -0.9903   -3.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.6348   -3.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -3.4713   -3.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -2.9760   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -4.1518   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -2.6894   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -1.1395   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.8827    3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    2.2631    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.0708    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    2.5007    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    3.2218    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    1.5435   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.8963   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725    3.9608   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0498    4.6375   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    3.2069   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.4255    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048    2.8418   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    4.5269   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.6428    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280    3.1008    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2992   -1.2638    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -3.3373    4.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -3.9832    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -2.5848    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2911    1.2137    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418    2.2444   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.6311   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1073    0.8181   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.4180   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -2.0605    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679   -0.4919   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 37  1  0
 36 37  1  0
 14 13  1  0
 29 28  2  0
 25 62  1  1
 28 27  1  0
 27 26  2  0
 17 15  1  0
 31 30  2  0
 30 29  1  0
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 18 51  1  1
 15 14  1  0
 20 21  1  0
 14 25  1  0
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  9 10  1  6
  9 31  1  0
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  9 32  1  0
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 22 20  1  0
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  7  8  1  0
  9  8  1  0
 19 18  1  0
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 32 67  1  1
 15 16  2  0
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 18 17  1  0
  7  5  1  0
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  5  4  1  0
  4  3  1  0
  8  3  1  0
 34 35  1  0
  5  6  1  0
 33 32  1  0
  3  2  1  6
 35 36  1  0
  2  1  2  3
 14 50  1  6
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 20 54  1  6
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 21 55  1  0
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 29 65  1  0
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  7 46  1  1
  8 47  1  6
  4 41  1  0
  4 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆N₂O₅

Average Mass

504.6270 Da

Monoisotopic Mass

504.26242 Da

IUPAC Name

(1'R,2'S,3S,5'S,6'S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-hexahydro-2H-cyclopenta[b]furan-3-yl]methyl}-2'-ethenyl-4'-methyl-1,2-dihydro-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-one

Traditional Name

(1'R,2'S,3S,5'S,6'S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-hexahydrocyclopenta[b]furan-3-yl]methyl}-2'-ethenyl-4'-methyl-9'-oxa-4'-azaspiro[indole-3,7'-tetracyclo[6.3.1.0^{2,6}.0^{5,11}]dodecane]-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])OC(=O)[C@@]([H])(C([H])([H])N3C(=O)[C@]4(C5=C([H])C([H])=C([H])C([H])=C35)[C@@]3([H])[C@]5([H])N(C([H])([H])[H])C([H])([H])[C@@]3(C([H])=C([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])OC([H])([H])[C@]53[H])[C@]12[H]

InChI Identifier

InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18-,20+,22-,23+,24+,25+,26-,29-,30-/m0/s1

InChI Key

QTXUXQFNNPLFTD-JBXVOFHBSA-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
Gelsemium elegans	JEOL database	Xu, Y. -K., et al, J. Nat. Prod. 69, 1347 (2006)

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	2.05	ALOGPS
logP	1.27	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.45	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.84 m³·mol⁻¹	ChemAxon
Polarizability	53.96 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	No	ChemAxon

External Links

Not Available

References

General References

Xu, Y. -K., et al. (2006). Xu, Y. -K., et al, J. Nat. Prod. 69, 1347 (2006) . J. Nat. Prod..

Showing NP-Card for gelsebanine (NP0032415)

MOL for NP0032415 (gelsebanine)

3D MOL for NP0032415 (gelsebanine)

3D SDF for NP0032415 (gelsebanine)

3D-SDF for NP0032415 (gelsebanine)

PDB for NP0032415 (gelsebanine)

3D PDB for NP0032415 (gelsebanine)

SMILES for NP0032415 (gelsebanine)

INCHI for NP0032415 (gelsebanine)

Structure for NP0032415 (gelsebanine)

3D Structure for NP0032415 (gelsebanine)