NP-MRD: Showing NP-Card for 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one (NP0189289)

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Record Information

Version

2.0

Created at

2022-09-04 05:45:15 UTC

Updated at

2022-09-04 05:45:15 UTC

NP-MRD ID

NP0189289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one

Description

10-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosa-15,17-dien-22-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one is found in Ilex kaushue. 10-[(3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosa-15,17-dien-22-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505392D          

 54 61  0  0  0  0            999 V2000
    7.4978    2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    1.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3971    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3504    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9129    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7878    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    2.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    2.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484    2.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0133    2.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2109    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    0.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4224   -0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719   -1.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1604   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229   -1.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870   -0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4250   -1.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -3.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -3.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489   -0.2808    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
 40 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

116123  0  0  0  0  0  0  0  0999 V2000
    1.7563    1.1769    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    1.1118   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.4154   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.0079   -1.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5884   -0.6505   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.7398   -2.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7805   -2.0498   -2.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -2.3142   -2.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936   -2.3234   -1.8088 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3214   -2.4734   -2.2070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -1.0521   -1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9299   -0.5007   -0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -0.4351    0.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2042    0.7949    1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    1.2824    1.5063 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4825    2.7043    0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    3.2891    1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    0.5105    0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3300    0.5677   -0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   -0.8972    1.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3525   -1.6520    0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262   -1.4365    1.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7832   -1.9507    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.0640   -1.7544 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6318    0.9995   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9733   -1.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -1.3638   -0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.1618    0.1873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2855    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    1.0539   -0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0666    2.2757    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5390   -0.2507   -0.1028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1401   -1.4724    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731   -1.4968    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1883   -0.2966    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4814   -0.3585    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798    0.8158    0.5947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9768    0.9443   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5197   -0.4101   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5568   -1.3889   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2827   -2.6129   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2037   -0.7216    1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    0.4304    1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8306    1.0815    2.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1238   -1.7037    0.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5088   -2.5115   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2333   -2.3796    1.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    2.0494    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    2.2072    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940    0.9834    0.9874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1427    1.0775    2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2630    3.2774   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131    2.6095   -2.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3209   -1.6291   -3.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -3.3409   -3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584   -3.2389   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5038   -1.9240   -3.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1758   -1.3371   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0924   -0.8799    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7825    1.3647    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    3.2945    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1699    2.6215   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705    2.9449    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4905    0.9905    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7614   -0.1971   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -0.8425    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4160   -2.5828    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073   -2.3195    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -1.9124    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    0.2898   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3559   -0.6343   -2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1097   -2.1446   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9424    3.1123   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    2.2220    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    3.1083    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    1.0448   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505392D          

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M  END
> <DATABASE_ID>
NP0189289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2C=CC2=C3C(C)(O)C4(C)CCC3(CCC12C)C(=O)O4)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O13/c1-35(2)23-10-13-38(5)24(9-8-20-31-40(7,49)39(6)15-17-41(31,34(48)54-39)16-14-37(20,38)4)36(23,3)12-11-25(35)52-32-29(47)30(21(43)19-50-32)53-33-28(46)27(45)26(44)22(18-42)51-33/h8-9,21-30,32-33,42-47,49H,10-19H2,1-7H3

> <INCHI_KEY>
LONTYZCTTHPBLF-UHFFFAOYSA-N

> <FORMULA>
C41H62O13

> <MOLECULAR_WEIGHT>
762.934

> <EXACT_MASS>
762.419042056

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.9911707883328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.6107611736666692

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.445176250533656

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.936984882117038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653348002

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
192.9761

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      13.996   5.027   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.210   3.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.675   3.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.932   2.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.116   0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.576   0.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.854   2.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.037   0.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.671   3.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.948   4.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.409   4.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.593   3.665   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.870   5.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.315   2.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.498   0.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.959   1.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.237   2.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.650   2.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.087   0.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.609   0.417   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.134  -0.891   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.372   0.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.777  -1.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.123   1.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.724   2.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.678   3.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.690   4.961   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.232   5.098   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.054   3.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.390   5.222   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.920   3.403   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.892   4.549   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.443   1.747   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.471   2.087   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.194   0.727   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.733   0.673   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.455  -0.687   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.638  -1.993   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.361  -3.353   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.099  -1.939   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.283  -3.244   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.744  -3.190   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.021  -1.830   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.482  -1.776   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.760  -0.416   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.221  -0.361   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.666  -3.081   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.127  -3.027   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.388  -4.441   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.572  -5.747   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.927  -4.496   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.650  -5.856   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.377  -0.579   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.838  -0.524   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   29                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   33                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   27   31                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   17   30                                             
CONECT   30   29                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   22                                                       
CONECT   34    4   35                                                       
CONECT   35   34   36   53                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   35   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₃

Average Mass

762.9340 Da

Monoisotopic Mass

762.41904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2C=CC2=C3C(C)(O)C4(C)CCC3(CCC12C)C(=O)O4)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C41H62O13/c1-35(2)23-10-13-38(5)24(9-8-20-31-40(7,49)39(6)15-17-41(31,34(48)54-39)16-14-37(20,38)4)36(23,3)12-11-25(35)52-32-29(47)30(21(43)19-50-32)53-33-28(46)27(45)26(44)22(18-42)51-33/h8-9,21-30,32-33,42-47,49H,10-19H2,1-7H3

InChI Key

LONTYZCTTHPBLF-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

Species Name	Source	Reference
Ilex kaushue	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.09	ALOGPS
logP	1.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	192.98 m³·mol⁻¹	ChemAxon
Polarizability	82.99 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73068761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one (NP0189289)

MOL for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

3D MOL for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

3D SDF for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

3D-SDF for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

PDB for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

3D PDB for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

SMILES for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

INCHI for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

Structure for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)

3D Structure for NP0189289 (10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosa-15,17-dien-22-one)