NP-MRD: Showing NP-Card for 9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol (NP0219484)

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Record Information

Version

2.0

Created at

2022-09-05 20:29:20 UTC

Updated at

2022-09-05 20:29:20 UTC

NP-MRD ID

NP0219484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol

Description

SCHEMBL13131862 belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. SCHEMBL13131862 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500252D          

 33 36  0  0  0  0            999 V2000
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -3.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -4.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
   -3.4134    4.9393    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356    3.9285   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    2.6057   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.2032    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    0.8868    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -0.0880   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663   -1.4861    0.0515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4128   -1.5281    1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -1.9387   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6940   -2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -3.1136   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -2.7715   -3.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730   -2.0204   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727   -1.5803   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531   -0.8337    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.4130    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9194    1.1174    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -0.8310    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.3139    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    1.1346    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9217    1.8208    1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    1.2832    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9956    3.3255    1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.8922   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -1.6155   -1.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -3.0937   -2.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -2.6711   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135   -2.5527   -1.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -2.3940    0.1875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2770   -1.8054    0.9594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -2.5724    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789    0.3226   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699    1.6357   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389    5.9552   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    4.8924    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    4.8600    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    2.9455    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066    0.6222    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -1.3152    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -3.7069   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -3.0561   -3.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.3991   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    1.5073   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601    1.6458    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.3465    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4485   -1.9301    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.6734    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750   -0.7209    2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.6915    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7311    1.9462   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    1.2640   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    0.3000    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    3.8570    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.6327    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    3.5731    2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -0.6286   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -1.9166   -2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -3.6649   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -3.3658    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -2.0251    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -2.7855    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768   -3.5496    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -0.3781   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695    1.9774   -2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
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 27 26  1  0
 26 10  1  0
 10 11  2  0
 11 12  1  0
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 13 25  1  0
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 24 16  1  0
 16 17  1  1
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 18 19  1  0
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 20 21  2  3
 21 22  1  0
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 16 15  1  0
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 14  9  2  0
  9  7  1  0
  7  8  1  1
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  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 33  1  0
 33 32  2  0
  7 29  1  0
 32  6  1  0
  9 10  1  0
 14 13  1  0
 31 60  1  0
 31 61  1  0
 31 62  1  0
 29 59  1  1
 26 58  1  0
 11 40  1  0
 12 41  1  0
 25 57  1  0
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 17 42  1  0
 17 43  1  0
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 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
  8 39  1  0
  5 38  1  0
  4 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 33 64  1  0
 32 63  1  0
M  END


  Mrv1533004241500252D          

 33 36  0  0  0  0            999 V2000
    1.2079   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5206   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6836   -3.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0909   -3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1723   -4.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -2.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276   -2.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -4.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(=O)NC2=CC=C3C=CC(C)(CCC=C(C)C)OC3=C2C1(O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)

> <INCHI_KEY>
CPWPNTRWIIAFEG-UHFFFAOYSA-N

> <FORMULA>
C27H31NO5

> <MOLECULAR_WEIGHT>
449.547

> <EXACT_MASS>
449.220223102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.809932612548415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-2H,7H,8H,9H,10H-chromeno[7,8-b]pyridin-8-one

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.359825655

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.720939425372292

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.704810692491616

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055156117640128

> <JCHEM_POLAR_SURFACE_AREA>
77.02000000000001

> <JCHEM_REFRACTIVITY>
130.9222

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-7H,9H-chromeno[7,8-b]pyridin-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.255  -4.207   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.795  -4.207   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.255  -1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.565  -0.206   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.172  -3.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.457  -4.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010  -4.917   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.743  -6.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.922  -7.423   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.370  -6.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.655  -8.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.185  -2.874   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.411  -3.690   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.158  -4.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.518  -5.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.572  -6.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.266  -7.491   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.320  -9.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.679  -9.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.906  -6.768   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.852  -5.229   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22    7   24                                                  
CONECT   24   23    3   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁NO₅

Average Mass

449.5470 Da

Monoisotopic Mass

449.22022 Da

IUPAC Name

10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-2H,7H,8H,9H,10H-chromeno[7,8-b]pyridin-8-one

Traditional Name

10-hydroxy-9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-7H,9H-chromeno[7,8-b]pyridin-8-one

CAS Registry Number

Not Available

SMILES

COC1C(=O)NC2=CC=C3C=CC(C)(CCC=C(C)C)OC3=C2C1(O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)

InChI Key

CPWPNTRWIIAFEG-UHFFFAOYSA-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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Chromenopyridine
Tetrahydroquinolone
Quinolone
Tetrahydroquinoline
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactam
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen 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	4.46	ALOGPS
logP	4.36	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.7	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.02 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.92 m³·mol⁻¹	ChemAxon
Polarizability	48.81 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

23760094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol (NP0219484)

MOL for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

3D MOL for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

3D SDF for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

3D-SDF for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

PDB for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

3D PDB for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

SMILES for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

INCHI for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

Structure for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)

3D Structure for NP0219484 (9-methoxy-10-(4-methoxyphenyl)-2-methyl-2-(4-methylpent-3-en-1-yl)-9h-chromeno[7,8-b]pyridine-8,10-diol)