NP-MRD: Showing NP-Card for (1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one (NP0156339)

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Record Information

Version

2.0

Created at

2022-09-02 13:31:52 UTC

Updated at

2022-09-02 13:31:52 UTC

NP-MRD ID

NP0156339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one

Description

(1S,2E,16E,23R)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]Nonacosa-2,4,14,16,18(29),19,21(28)-heptaen-25-one belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Based on a literature review very few articles have been published on (1S,2E,16E,23R)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]Nonacosa-2,4,14,16,18(29),19,21(28)-heptaen-25-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215312D          

 32 35  0  0  1  0            999 V2000
    7.4653   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9954   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7251    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  6  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 30  1  6  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    6.3905   -1.5320   -1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605   -1.2102   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6632    0.0678   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -0.1652   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   -0.4795   -0.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4285   -1.4857   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -2.6311   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365   -2.8585    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -4.0521    1.4673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -2.0975    1.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -1.4033    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627   -1.9936    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -2.2948    0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -1.3613   -0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -0.4862   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315    0.1942   -1.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    1.6938   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    2.1020   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.7598    0.1209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    2.5704    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    2.2530    2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843    3.7269    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0655    3.7312    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    2.6605    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    2.8497    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    2.0287    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.9581    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.7225    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    1.5813   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -0.0570    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -1.1640    0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.0935   -0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923    0.2787   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    0.9368   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.7050   -2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -1.0325   -2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8461   -1.2248   -1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -3.5601   -1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -4.9434    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.3083    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644   -1.4677    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.9478    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.2573    2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -2.2433    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -3.3336    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.8573   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.3027    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.0395   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.0563   -2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882   -0.1047   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    1.9591   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    2.1832   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    1.6069   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    3.1879   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687    3.0490    2.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    4.6717    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    4.7976    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311    3.7092    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9102    2.1866    2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.3731   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627   -1.7156    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -2.6987   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -2.6909    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  2  0
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 13 12  1  0
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 10  8  2  0
  8  9  1  0
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  2 32  1  0
 32 31  1  0
 31 30  1  0
 30 27  1  0
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 22 20  1  0
 31  5  1  0
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 28  5  1  0
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  9 39  1  0
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  4 35  1  0
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  3 33  1  0
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 32 62  1  0
 32 63  1  0
 31 61  1  1
 26 59  1  0
 25 58  1  0
 29 60  1  0
 23 57  1  0
 22 56  1  0
M  END


  Mrv1652309022215312D          

 32 35  0  0  1  0            999 V2000
    7.4653   -0.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7423   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2569    0.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9954   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8276   -2.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -2.0138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171   -1.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1403   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022    0.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7251    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  2  0  0  0  0
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 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 30  1  6  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=NCCCCNCCCN=C(O)\C=C\[C@]23CCC(=O)C[C@H]2OC2=CC=C(C=C32)\C=C\1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)28-15-3-13-26-12-1-2-14-27-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,30)(H,28,31)/b7-5+,11-9+/t22-,25+/m1/s1

> <INCHI_KEY>
NSVPHQMOMALUHK-LLMLIWGDSA-N

> <FORMULA>
C25H31N3O4

> <MOLECULAR_WEIGHT>
437.54

> <EXACT_MASS>
437.23145649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18057642817346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2E,16E,23R)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0^{1,23}.0^{21,28}]nonacosa-2,4,14,16,18,20,28-heptaen-25-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
-0.5384130723691992

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.0900249626723335

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.495227334700736

> <JCHEM_PKA_STRONGEST_BASIC>
10.65487998869743

> <JCHEM_POLAR_SURFACE_AREA>
103.51

> <JCHEM_REFRACTIVITY>
125.50409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2E,16E,23R)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0^{1,23}.0^{21,28}]nonacosa-2,4,14,16,18,20,28-heptaen-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      13.935  -1.645   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.586  -0.903   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.268  -1.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.919  -0.959   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.813   0.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.325  -0.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.346  -1.991   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.857  -3.452   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.878  -4.605   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.348  -3.759   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.328  -2.606   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.819  -2.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.798  -1.761   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.289  -2.068   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.268  -0.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.759  -1.223   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.262  -0.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.226   1.391   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.735   1.698   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.223   3.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.203   4.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.732   3.467   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.753   2.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.262   2.621   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.859   4.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.387   4.234   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.318   3.007   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.792   1.776   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.283   1.468   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.852   2.878   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.204   1.379   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.554   0.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28   31                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27    5   29                                                  
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31    2                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁N₃O₄

Average Mass

437.5400 Da

Monoisotopic Mass

437.23146 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=NCCCCNCCCN=C(O)\C=C\[C@]23CCC(=O)C[C@H]2OC2=CC=C(C=C32)\C=C\1

InChI Identifier

InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)28-15-3-13-26-12-1-2-14-27-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,30)(H,28,31)/b7-5+,11-9+/t22-,25+/m1/s1

InChI Key

NSVPHQMOMALUHK-LLMLIWGDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
Ketone
Cyclic ketone
Secondary aliphatic amine
Ether
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.58	ALOGPS
logS	-4.7	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163195230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one (NP0156339)

MOL for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

3D MOL for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

3D SDF for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

3D-SDF for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

PDB for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

3D PDB for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

SMILES for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

INCHI for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

Structure for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)

3D Structure for NP0156339 ((1s,2e,16e,23r)-4,15-dihydroxy-22-oxa-5,9,14-triazatetracyclo[16.9.2.0¹,²³.0²¹,²⁸]nonacosa-2,4,14,16,18,20,28-heptaen-25-one)