NP-MRD: Showing NP-Card for daphcalycinosidine (NP0027407)

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Record Information

Version

1.0

Created at

2021-06-19 19:34:31 UTC

Updated at

2021-06-29 23:53:30 UTC

NP-MRD ID

NP0027407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphcalycinosidine

Provided By

JEOL Database JEOL Logo

Description

daphcalycinosidine is found in Daphniphyllum calycinum. It was first documented in 2004 (Bitar, H. E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121343D          

100108  0  0  0  0            999 V2000
    1.9006   -1.7808    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.7128    0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1857   -0.6921    1.3318 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    0.4923    0.5008 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4108    1.5439    0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5035    2.3596   -0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4931    3.5074   -0.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0090    3.1571   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5604    2.5233   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    1.5322   -2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.2957   -3.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9085    1.7730   -3.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6934    2.9441   -2.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9005   -0.1151   -4.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0178   -1.2675   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -2.2103   -3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -1.1784   -4.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -2.2230   -3.9430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4511   -1.6020   -3.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7880   -0.6160    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -1.1227    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.6025    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2109   -0.9330    4.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.3764    4.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.6959    2.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    1.7937    3.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5736    2.6025    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    2.3435    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    2.9667    1.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2457    1.3154    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0317    0.7071   -2.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2222    1.2499   -2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -0.1609   -3.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0843    0.6358   -4.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -0.8300   -4.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6313   -1.7069   -5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.1830   -3.5525 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2910    0.5872   -2.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9660    1.9739   -4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    2.0811   -4.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    1.0061   -3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9888   -0.2242   -5.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0795   -2.4202   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.8618   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3630    1.4052    4.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    2.4234    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    3.3104    3.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    3.3357    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964    2.2424    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6056    1.8777    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    1.5667   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333    1.6763   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1705   -0.9149   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7454    1.1673   -4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -0.0649   -4.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475   -1.1729   -6.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.2982   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -1.2271   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -2.4908   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.3221   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603   -1.8554   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.4803   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    1.1770   -3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2443    2.5208   -2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    2.6063   -3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1   3  19
M  END

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    1.9006   -1.7808    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.7128    0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4108    1.5439    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.3596   -0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4931    3.5074   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1   3  19
M  END


  Mrv1652306192121343D          

100108  0  0  0  0            999 V2000
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 15 16  2  0  0  0  0
 25 26  2  0  0  0  0
 15 17  1  0  0  0  0
 49  4  1  0  0  0  0
 23 22  1  0  0  0  0
 36 30  1  0  0  0  0
 33 34  1  0  0  0  0
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 50 44  1  0  0  0  0
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 45 47  1  0  0  0  0
 37 21  1  0  0  0  0
 37 39  1  0  0  0  0
 39 41  1  0  0  0  0
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 18 17  1  0  0  0  0
 47 48  1  0  0  0  0
 26 27  1  0  0  0  0
 50  6  1  0  0  0  0
 27 29  1  0  0  0  0
  2 47  1  0  0  0  0
 27 28  2  0  0  0  0
 50 51  1  6  0  0  0
 36 85  1  6  0  0  0
 30 26  1  0  0  0  0
 30 78  1  6  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  0  0  0  0
 23 75  1  6  0  0  0
 25 76  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
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 35 84  1  0  0  0  0
 13 68  1  0  0  0  0
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 48 95  1  0  0  0  0
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  2 55  1  6  0  0  0
 47 94  1  6  0  0  0
 51 98  1  0  0  0  0
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 51100  1  0  0  0  0
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 29 77  1  0  0  0  0
M  ISO  1   3  19
M  END
> <DATABASE_ID>
NP0027407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]3([H])C([H])([H])[C@@]45C6=C(C([H])([H])C([H])([H])[C@]36[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])N6[19C]([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C4=O)C([H])([H])[C@@]6([H])[C@@]53C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]2([H])C(=C([H])C([H])([H])[C@@]12[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H,45,46)/t16-,19+,20+,21-,22+,23-,25-,26+,27+,29-,30+,31-,35+,36+,37+,38-/m1/s1/i11+7

> <INCHI_KEY>
BGFSQHCTVLDZEX-YEXOTSHWSA-N

> <FORMULA>
C38H49NO12

> <MOLECULAR_WEIGHT>
718.829

> <EXACT_MASS>
718.360724116

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.07224946233961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,7aR)-1-{[(2S,3R,4S,5S,6R)-6-{[(1S,2R,3S,5S,6S,10R,16R,17R)-2,6-dimethyl-20-oxo(7-19C)-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-17-carbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-2.1055183521505096

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227112135682862

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.922503279260189

> <JCHEM_PKA_STRONGEST_BASIC>
10.885430444337448

> <JCHEM_POLAR_SURFACE_AREA>
192.51999999999998

> <JCHEM_REFRACTIVITY>
178.75419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,7aR)-1-{[(2S,3R,4S,5S,6R)-6-{[(1S,2R,3S,5S,6S,10R,16R,17R)-2,6-dimethyl-20-oxo(7-19C)-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-17-carbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    1.9006   -1.7808    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.7128    0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1857   -0.6921    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.4923    0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.5439    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.3596   -0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4931    3.5074   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    3.1571   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.5233   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    1.5322   -2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.2957   -3.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9085    1.7730   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    2.9441   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.1151   -4.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0178   -1.2675   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -2.2103   -3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1515   -2.2230   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.6020   -3.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7478    0.8284   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1070   -1.1227    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0908    2.3435    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2457    1.3154    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0843    0.6358   -4.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6313   -1.7069   -5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2910    0.5872   -2.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707   -0.4628   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.4487   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.5441   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5718    0.2607   -0.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    1.2865   -1.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3842    1.9323   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8441   -0.8618   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -0.4199   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122   -2.0049    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -2.7063    5.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6367   -1.2271   -3.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  6  5  1  0
 36 23  1  0
  6  7  1  0
 23 24  1  0
  7  8  1  0
  9  8  1  0
 24 25  1  0
  2  3  1  0
  9 13  1  0
  2  1  1  0
 13 12  1  0
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 44 10  1  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
 11 14  1  0
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  4  3  1  0
 30 31  1  0
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 50  6  1  0
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  2 55  1  6
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 21 74  1  1
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 39 88  1  1
 40 89  1  0
 37 86  1  6
 38 87  1  0
 18 71  1  0
 18 72  1  0
 19 73  1  1
 29 77  1  0
M  ISO  1   3  19
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.901  -1.781   1.656  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.154  -1.713   0.790  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.186  -0.692   1.332  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.397   0.492   0.501  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.411   1.544   0.727  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.503   2.360  -0.551  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.493   3.507  -0.633  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.009   3.157  -0.573  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.560   2.523  -1.833  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.165   1.532  -2.491  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.502   1.296  -3.812  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.909   1.773  -3.527  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.693   2.944  -2.551  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.901  -0.115  -4.170  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.018  -1.268  -3.724  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.415  -2.210  -3.051  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.216  -1.178  -4.292  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.151  -2.223  -3.943  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.451  -1.602  -3.413  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.105  -0.739  -2.323  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.211  -0.115  -1.688  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.748   0.828  -0.717  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.968   0.212   0.315  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.788  -0.616   1.150  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.107  -1.123   2.229  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.987  -0.603   2.755  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.275  -1.286   3.854  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.211  -0.933   4.331  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.909  -2.376   4.317  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.396   0.696   2.245  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.348   1.794   3.328  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.574   2.603   3.056  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.091   2.344   1.846  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.282   2.967   1.198  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.762   4.071   1.952  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.246   1.315   1.111  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.032   0.707  -2.700  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.222   1.250  -2.107  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.433  -0.161  -3.886  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.084   0.636  -4.890  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.204  -0.830  -4.502  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.631  -1.707  -5.548  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.326  -0.183  -3.553  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.291   0.587  -2.173  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.871  -0.463  -1.098  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.750  -0.449  -0.580  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.917  -1.544  -0.732  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.283  -1.188  -1.331  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.572   0.261  -0.952  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.631   1.287  -1.687  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.384   1.932  -2.871  0.00  0.00           C+0
HETATM   52  H   UNK     0       1.155  -2.455   1.223  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.452  -0.797   1.799  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.150  -2.163   2.652  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.629  -2.700   0.903  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.954  -0.402   2.365  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.155  -1.203   1.407  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.405   1.150   0.886  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.678   2.143   1.604  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.477   2.877  -0.499  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.697   4.184   0.208  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.697   4.096  -1.538  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.452   4.093  -0.433  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.767   2.527   0.288  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.966   1.974  -4.545  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.442   2.081  -4.431  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.504   1.006  -3.028  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.534   3.889  -3.081  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.548   3.046  -1.876  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.989  -0.224  -5.260  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.335  -2.825  -4.839  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.747  -2.886  -3.170  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.080  -2.420  -3.036  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.844  -0.862  -1.194  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.199  -0.420  -0.150  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.612  -2.005   2.605  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.318  -2.706   5.024  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.385   0.491   1.876  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.363   1.405   4.350  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.459   2.423   3.210  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.978   3.310   3.768  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.028   3.336   0.199  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.096   2.242   1.111  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.009   4.674   2.067  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.606   1.878   0.419  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.448   1.567  -3.054  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.933   1.676  -1.276  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.170  -0.915  -3.584  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.745   1.167  -4.400  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.563  -0.065  -4.957  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.247  -1.173  -6.091  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.008   0.298  -4.261  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.637  -1.227  -3.475  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.563  -2.491  -1.157  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.336  -1.322  -2.412  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.060  -1.855  -0.935  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.620   0.480  -1.190  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.789   1.177  -3.552  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.244   2.521  -2.531  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.734   2.606  -3.438  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   47   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    5    3   49                                                  
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   50                                             
CONECT    7    6    8   61   62                                             
CONECT    8    7    9   63   64                                             
CONECT    9    8   13   10                                                  
CONECT   10   44   11    9                                                  
CONECT   11   12   10   14   65                                             
CONECT   12   13   11   66   67                                             
CONECT   13    9   12   68   69                                             
CONECT   14   11   43   15   70                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   71   72                                             
CONECT   19   41   20   18   73                                             
CONECT   20   19   21                                                       
CONECT   21   37   20   22   74                                             
CONECT   22   23   21                                                       
CONECT   23   36   24   22   75                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   76                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   77                                                       
CONECT   30   31   36   26   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   31   33   81                                                  
CONECT   33   32   36   34                                                  
CONECT   34   33   35   82   83                                             
CONECT   35   34   84                                                       
CONECT   36   23   33   30   85                                             
CONECT   37   21   39   38   86                                             
CONECT   38   37   87                                                       
CONECT   39   37   41   40   88                                             
CONECT   40   39   89                                                       
CONECT   41   39   19   42   90                                             
CONECT   42   41   91                                                       
CONECT   43   14   44   92   93                                             
CONECT   44   10   43   50   45                                             
CONECT   45   46   44   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48    2   94                                             
CONECT   48   49   47   95   96                                             
CONECT   49    4   48   50   97                                             
CONECT   50   49   44    6   51                                             
CONECT   51   50   98   99  100                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   21                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   51                                                            
CONECT   99   51                                                            
CONECT  100   51                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  216    0
END

RDKit          3D

100108  0  0  0  0  0  0  0  0999 V2000
    1.9006   -1.7808    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.7128    0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1857   -0.6921    1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.4923    0.5008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.5439    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.3596   -0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4931    3.5074   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    3.1571   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    2.5233   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    1.5322   -2.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.2957   -3.8124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9085    1.7730   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934    2.9441   -2.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.1151   -4.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0178   -1.2675   -3.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -2.2103   -3.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -1.1784   -4.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -2.2230   -3.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.6020   -3.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1048   -0.7393   -2.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -0.1150   -1.6884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7478    0.8284   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    0.2124    0.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7880   -0.6160    1.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1070   -1.1227    2.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -0.6025    2.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.2862    3.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -0.9330    4.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.3764    4.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.6959    2.2455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    1.7937    3.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    2.6025    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908    2.3435    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    2.9667    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617    4.0705    1.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    1.3154    1.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0317    0.7071   -2.7003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2222    1.2499   -2.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4331   -0.1609   -3.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0843    0.6358   -4.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -0.8300   -4.5022 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6313   -1.7069   -5.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -0.1830   -3.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    0.5872   -2.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707   -0.4628   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503   -0.4487   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.5441   -0.7318 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2830   -1.1876   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    0.2607   -0.9521 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6312    1.2865   -1.6869 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3842    1.9323   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551   -2.4550    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -0.7965    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.1634    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -2.6997    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -0.4023    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.2033    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    1.1503    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    2.1427    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774    2.8769   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    4.1844    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    4.0958   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    4.0926   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    2.5275    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1   3  19
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₉NO₁₂

Average Mass

718.8290 Da

Monoisotopic Mass

718.36072 Da

IUPAC Name

(1S,4aR,7aR)-1-{[(2S,3R,4S,5S,6R)-6-{[(1S,2R,3S,5S,6S,10R,16R,17R)-2,6-dimethyl-20-oxo(7-19C)-8-azahexacyclo[11.5.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{16,19}]icos-13(19)-ene-17-carbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-(hydroxymethyl)-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]3([H])C([H])([H])[C@@]45C6=C(C([H])([H])C([H])([H])[C@]36[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])N6[19C]([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C4=O)C([H])([H])[C@@]6([H])[C@@]53C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]2([H])C(=C([H])C([H])([H])[C@@]12[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C38H49NO12/c1-16-11-39-12-19-6-3-17-4-8-21-23(10-38(28(17)21)32(44)22(16)9-26(39)37(19,38)2)34(47)48-15-25-29(41)30(42)31(43)36(50-25)51-35-27-18(13-40)5-7-20(27)24(14-49-35)33(45)46/h5,14,16,19-23,25-27,29-31,35-36,40-43H,3-4,6-13,15H2,1-2H3,(H,45,46)/t16-,19+,20+,21-,22+,23-,25-,26+,27+,29-,30+,31-,35+,36+,37+,38-/m1/s1/i11+7

InChI Key

BGFSQHCTVLDZEX-YEXOTSHWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Daphniphyllum calycinum	JEOL database	Bitar, H. E., et al, J. Nat. Prod. 67, 1094 (2004)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.3	ALOGPS
logP	-2.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	178.75 m³·mol⁻¹	ChemAxon
Polarizability	72.07 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Bitar, H. E., et al. (2004). Bitar, H. E., et al, J. Nat. Prod. 67, 1094 (2004). J. Nat. Prod..

Showing NP-Card for daphcalycinosidine (NP0027407)

MOL for NP0027407 (daphcalycinosidine)

3D MOL for NP0027407 (daphcalycinosidine)

3D SDF for NP0027407 (daphcalycinosidine)

3D-SDF for NP0027407 (daphcalycinosidine)

PDB for NP0027407 (daphcalycinosidine)

3D PDB for NP0027407 (daphcalycinosidine)

SMILES for NP0027407 (daphcalycinosidine)

INCHI for NP0027407 (daphcalycinosidine)

Structure for NP0027407 (daphcalycinosidine)

3D Structure for NP0027407 (daphcalycinosidine)