NP-MRD: Showing NP-Card for Aglaia dasyclada Forbagline-like compound (NP0025874)

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Record Information

Version

2.0

Created at

2021-06-19 17:53:07 UTC

Updated at

2021-06-29 23:51:04 UTC

NP-MRD ID

NP0025874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aglaia dasyclada Forbagline-like compound

Provided By

JEOL Database JEOL Logo

Description

Aglaia dasyclada Forbagline-like compound is found in Aglaia dasyclada. Aglaia dasyclada Forbagline-like compound was first documented in 2001 (Chaidir).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

112116  0  0  0  0            999 V2000
   -0.3264    5.0410   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    3.8381   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    3.6548   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.4575   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    2.3302   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1075    2.1838    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    2.3634    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    2.1901    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    1.8614    3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    1.6529    4.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.0221    5.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.6962    3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.8592    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.6716   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.9499   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    2.7042   -2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0714   -3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    2.6962   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    4.1176   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.6733   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0968   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.4638   -2.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.1570   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.5621   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.2124   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.7567    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.2684   -1.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2256   -1.2880   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -1.0656   -3.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -2.4616   -1.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -3.5194   -2.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4633   -4.5333   -2.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6078   -5.3698   -1.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7019   -6.4324   -1.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0245   -5.9253   -2.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -5.4907   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -5.2553   -1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -5.3071    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -6.3901    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -4.1734    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -3.7266    1.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0650   -3.8028    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -2.7607    2.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6480   -2.9362    3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.9293    4.6657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4075   -2.2136    6.1210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0729   -3.5541    6.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.9419    4.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1672   -0.8855    5.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.8088    2.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2564   -1.9592    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -2.8478    2.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4023   -2.6097    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.1126   -1.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510    1.0528   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.4517   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4110   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.9607   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    1.5448   -3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.5858   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    5.0798   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    5.0429   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    5.9155   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.6576    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    2.3300    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    2.0815    6.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    1.2556    5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    3.0043    5.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.4210    3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.7196    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.7857   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    4.4535   -4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.4779   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    4.5440   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.2135   -3.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -2.0206   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.2222   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.8513   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.5967   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -2.6081   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -4.0060   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -3.0751   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -4.0114   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -5.2010   -3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -5.8773   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -4.7091   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -7.1563   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -6.9829   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -5.9754   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8028   -6.2291    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -7.3564    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -6.4597    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902   -3.4706   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -4.3574    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.7058    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -1.7916    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.9504    4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -2.1105    6.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -1.5298    6.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -4.1164    5.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -2.8817    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3832   -2.5956    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1628    0.0065    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -0.0540   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9810    1.9617   -4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.0274   -3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -0.3264    5.0410   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    3.8381   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7157   -0.0968   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119533D          

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M  END
> <DATABASE_ID>
NP0025874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]2([H])C(=O)C3=C(O[C@](C(=O)OC([H])([H])[H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@]2([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)/b24-17+/t31-,33-,34-,35-,37+,38-,41-,43-/m1/s1

> <INCHI_KEY>
MGBXEJCVVOOFHS-MFYOKOOGSA-N

> <FORMULA>
C43H52N2O15

> <MOLECULAR_WEIGHT>
836.888

> <EXACT_MASS>
836.336768982

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1163544080758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-({4-[(2E)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enamido]butyl}carbamoyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.4997219579999994

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18732901861259

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208969706944524

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18009210567579947

> <JCHEM_POLAR_SURFACE_AREA>
237.86999999999995

> <JCHEM_REFRACTIVITY>
213.73229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-({4-[(2E)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enamido]butyl}carbamoyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -0.3264    5.0410   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    3.8381   -2.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    3.6548   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.4575   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    2.3302   -0.7275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1075    2.1838    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741    2.3634    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    2.1901    2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    1.8614    3.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    1.6529    4.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.0221    5.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.6962    3.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.8592    1.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.6716   -0.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    1.9499   -1.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    2.7042   -2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0714   -3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    2.6962   -4.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    4.1176   -4.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    0.6733   -3.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7157   -0.0968   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.4638   -2.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164   -2.1570   -3.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683    0.5621   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.2124   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.7567    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -0.2684   -1.1480 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2256   -1.2880   -2.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -1.0656   -3.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -2.4616   -1.8754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -3.5194   -2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -4.5333   -2.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -5.3698   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -6.4324   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -5.9253   -2.0714 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -5.4907   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1375   -5.2553   -1.6446 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -5.3071    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -6.3901    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -4.1734    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -3.7266    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -3.8028    1.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -2.7607    2.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6480   -2.9362    3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -1.9293    4.6657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4075   -2.2136    6.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -3.5541    6.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -1.9419    4.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1672   -0.8855    5.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430   -1.8088    2.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2564   -1.9592    2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -2.8478    2.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4023   -2.6097    0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    1.1126   -1.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6510    1.0528   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.4517   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4110   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.9607   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5763    1.5448   -3.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.5858   -2.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    5.0798   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    5.0429   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587    5.9155   -2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    2.6576    0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    2.3300    3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    2.0815    6.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    1.2556    5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    3.0043    5.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.4210    3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.7196    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465    3.7857   -2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    4.4535   -4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.4779   -4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825    4.5440   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.2135   -3.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809   -2.0206   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -3.2222   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.8513   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -0.5967   -0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -2.6081   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -4.0060   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -3.0751   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -4.0114   -3.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3432   -5.8773   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4904   -2.1105    6.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6867   -1.5177    3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -3.8551    2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -2.5956    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5641   -0.0540   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9810    1.9617   -4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    2.0274   -3.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47100  1  0
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      -0.326   5.041  -3.199  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.165   3.838  -2.606  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.220   3.655  -1.300  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.924   4.457  -0.697  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.379   2.330  -0.728  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.108   2.184   0.790  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.174   2.363   1.337  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.416   2.190   2.705  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.377   1.861   3.569  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.728   1.653   4.874  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.270   2.022   5.826  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.906   1.696   3.060  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.142   1.859   1.690  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.800   2.672  -0.869  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.651   1.950  -1.652  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.532   2.704  -2.430  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.491   2.071  -3.222  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.400   2.696  -4.031  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.364   4.118  -4.069  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.575   0.673  -3.224  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.716  -0.097  -2.438  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.717  -1.464  -2.382  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.516  -2.157  -3.333  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.768   0.562  -1.644  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.883  -0.212  -0.772  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.334  -0.757   0.233  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.425  -0.268  -1.148  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.226  -1.288  -2.262  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.581  -1.066  -3.418  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.377  -2.462  -1.875  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.675  -3.519  -2.819  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.463  -4.533  -2.938  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.608  -5.370  -1.665  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.702  -6.432  -1.749  0.00  0.00           C+0
HETATM   35  N   UNK     0       3.025  -5.925  -2.071  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.007  -5.491  -1.230  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.138  -5.255  -1.645  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.664  -5.307   0.202  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.118  -6.390   1.120  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.006  -4.173   0.500  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.486  -3.727   1.823  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.065  -3.803   1.736  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.413  -2.761   2.457  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.648  -2.936   3.858  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.018  -1.929   4.666  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.408  -2.214   6.121  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.073  -3.554   6.476  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.507  -1.942   4.471  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.167  -0.886   5.179  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.843  -1.809   2.985  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.256  -1.959   2.769  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.097  -2.848   2.152  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.402  -2.610   0.762  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.127   1.113  -1.602  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.651   1.053  -1.812  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.526   0.452  -0.893  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.902   0.411  -1.130  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.428   0.961  -2.295  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.576   1.545  -3.228  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.201   1.586  -2.991  0.00  0.00           C+0
HETATM   61  H   UNK     0       0.032   5.080  -4.231  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.421   5.043  -3.213  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.059   5.915  -2.665  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.015   2.658   0.711  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.423   2.330   3.091  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.212   2.082   6.806  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.049   1.256   5.884  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.701   3.004   5.602  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.743   1.421   3.694  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.165   1.720   1.343  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.446   3.786  -2.396  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.146   4.454  -4.758  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.404   4.478  -4.453  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.582   4.544  -3.084  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.336   0.214  -3.848  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.581  -2.021  -3.118  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.288  -3.222  -3.249  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.276  -1.851  -4.357  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.096  -0.597  -0.244  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.617  -2.608  -0.892  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.597  -4.006  -2.483  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.872  -3.075  -3.800  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.402  -4.011  -3.159  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.254  -5.201  -3.783  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.343  -5.877  -1.460  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.786  -4.709  -0.816  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.450  -7.156  -2.531  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.752  -6.983  -0.803  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.327  -5.975  -3.036  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.803  -6.229   2.154  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.713  -7.356   0.802  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.211  -6.460   1.114  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.790  -3.471  -0.306  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.816  -4.357   2.652  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.834  -2.706   2.017  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.804  -1.792   2.124  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.428  -0.950   4.397  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.490  -2.111   6.248  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.088  -1.530   6.817  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.456  -4.116   5.775  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.935  -2.882   4.840  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.739  -0.033   4.960  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.604  -0.802   2.626  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.687  -1.518   3.530  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.468  -3.855   2.379  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.383  -2.596   0.740  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.279   1.282  -2.611  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.163   0.007   0.029  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.564  -0.054  -0.403  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.498   0.926  -2.481  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.981   1.962  -4.146  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.560   2.027  -3.752  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   54   14    3    6                                             
CONECT    6    7   13    5                                                  
CONECT    7    6    8   64                                                  
CONECT    8    7    9   65                                                  
CONECT    9   10    8   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   66   67   68                                             
CONECT   12    9   13   69                                                  
CONECT   13   12    6   70                                                  
CONECT   14    5   15                                                       
CONECT   15   24   16   14                                                  
CONECT   16   17   15   71                                                  
CONECT   17   20   18   16                                                  
CONECT   18   17   19                                                       
CONECT   19   18   72   73   74                                             
CONECT   20   21   17   75                                                  
CONECT   21   24   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   76   77   78                                             
CONECT   24   15   21   25                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25                                                            
CONECT   27   25   28   54   79                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   80                                                  
CONECT   31   30   32   81   82                                             
CONECT   32   33   31   83   84                                             
CONECT   33   32   34   85   86                                             
CONECT   34   33   35   87   88                                             
CONECT   35   34   36   89                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   90   91   92                                             
CONECT   40   38   41   93                                                  
CONECT   41   40   42   94   95                                             
CONECT   42   41   43                                                       
CONECT   43   52   44   42   96                                             
CONECT   44   45   43                                                       
CONECT   45   48   44   46   97                                             
CONECT   46   47   45   98   99                                             
CONECT   47   46  100                                                       
CONECT   48   50   45   49  101                                             
CONECT   49   48  102                                                       
CONECT   50   52   48   51  103                                             
CONECT   51   50  104                                                       
CONECT   52   43   50   53  105                                             
CONECT   53   52  106                                                       
CONECT   54   55    5   27  107                                             
CONECT   55   60   54   56                                                  
CONECT   56   57   55  108                                                  
CONECT   57   56   58  109                                                  
CONECT   58   57   59  110                                                  
CONECT   59   58   60  111                                                  
CONECT   60   59   55  112                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   16                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   53                                                            
CONECT  107   54                                                            
CONECT  108   56                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
CONECT  111   59                                                            
CONECT  112   60                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  232    0
END

RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -0.3264    5.0410   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₂O₁₅

Average Mass

836.8880 Da

Monoisotopic Mass

836.33677 Da

IUPAC Name

methyl (2S,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-({4-[(2E)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-2-enamido]butyl}carbamoyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]2([H])C(=O)C3=C(O[C@](C(=O)OC([H])([H])[H])(C4=C([H])C([H])=C(OC([H])([H])[H])C([H])=C4[H])[C@]2([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C(OC([H])([H])[H])C([H])=C3OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)/b24-17+/t31-,33-,34-,35-,37+,38-,41-,43-/m1/s1

InChI Key

MGBXEJCVVOOFHS-MFYOKOOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aglaia dasyclada	JEOL database	Chaidir, J. Nat. Prod. 64, 1216 (2001)

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	2.54	ALOGPS
logP	1.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.87 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	213.73 m³·mol⁻¹	ChemAxon
Polarizability	85.12 Å³	ChemAxon
Number of Rings	5	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

Chaidir (2001). Chaidir, J. Nat. Prod. 64, 1216 (2001). J. Nat. Prod..

Showing NP-Card for Aglaia dasyclada Forbagline-like compound (NP0025874)

MOL for NP0025874 (Aglaia dasyclada Forbagline-like compound)

3D MOL for NP0025874 (Aglaia dasyclada Forbagline-like compound)

3D SDF for NP0025874 (Aglaia dasyclada Forbagline-like compound)

3D-SDF for NP0025874 (Aglaia dasyclada Forbagline-like compound)

PDB for NP0025874 (Aglaia dasyclada Forbagline-like compound)

3D PDB for NP0025874 (Aglaia dasyclada Forbagline-like compound)

SMILES for NP0025874 (Aglaia dasyclada Forbagline-like compound)

INCHI for NP0025874 (Aglaia dasyclada Forbagline-like compound)

Structure for NP0025874 (Aglaia dasyclada Forbagline-like compound)

3D Structure for NP0025874 (Aglaia dasyclada Forbagline-like compound)