NP-MRD: Showing NP-Card for 20-O-acetyl-9-methoxycamptothecin (NP0083423)

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Record Information

Version

2.0

Created at

2022-04-29 04:28:35 UTC

Updated at

2022-04-29 04:28:35 UTC

NP-MRD ID

NP0083423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-O-acetyl-9-methoxycamptothecin

Description

20-O-acetyl-9-methoxycamptothecin is found in Nothapodytes foetida (Wight)Sleumer. Based on a literature review very few articles have been published on (4S)-4beta-Acetoxy-4-ethyl-10-methoxy-1H-pyrano[3',4':6,7]Indolizino[1,2-b]quinoline-3,14(4H,12H)-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206282D          

 31 35  0  0  1  0            999 V2000
   -4.2220   -1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -2.2536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1633   -1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -4.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -4.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -4.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -2.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -5.0490    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  4 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 14 31  2  0  0  0  0
M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.2230    1.1278   -1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -0.3191   -1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -0.7715   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3517   -0.0005    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7212    0.0739    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403    0.9219    1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2509   -0.5854   -0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -2.1960   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -2.7230   -1.2043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -2.8076    1.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0338   -0.3486   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -0.5066    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -1.1736    1.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.7217    2.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372   -2.3325    3.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.1666    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.4179    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -0.0665    0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.6572   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    1.0136   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    0.5975    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7369    0.9094    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    1.7384   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    2.1347   -2.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786    1.7760   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844    1.0475   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    0.6987   -1.1571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.0101   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5783   -0.5829   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1133    0.3055    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -2.8986    2.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -1.4039    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.1814   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -0.5600    2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2781    0.4094    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    1.9851    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.0001   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.7021   -3.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.0870   -3.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
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  5  7  2  0
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 13  3  1  0
 31 15  1  0
 17 12  1  0
 31 20  1  0
 23 22  1  0
  1 32  1  0
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  2 35  1  0
  2 36  1  0
  6 37  1  0
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  6 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
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 21 45  1  0
 28 51  1  0
 27 50  1  0
 26 49  1  0
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 25 47  1  0
 25 48  1  0
M  END


  Mrv1652304292206282D          

 31 35  0  0  1  0            999 V2000
   -4.2220   -1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630   -2.2536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1633   -1.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -4.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280   -4.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -4.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -2.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -2.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460   -3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -4.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -2.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5039   -2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -5.0490    0.0000 O   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
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 14 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0083423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(OC(C)=O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4OC)N=C13)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O6/c1-4-23(31-12(2)26)16-9-18-20-13(8-14-17(24-20)6-5-7-19(14)29-3)10-25(18)21(27)15(16)11-30-22(23)28/h5-9H,4,10-11H2,1-3H3/t23-/m0/s1

> <INCHI_KEY>
IQJUTSNYSBIJMT-QHCPKHFHSA-N

> <FORMULA>
C23H20N2O6

> <MOLECULAR_WEIGHT>
420.421

> <EXACT_MASS>
420.132136372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.50296424889573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-8-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
1.5036973826666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.682487299544757

> <JCHEM_POLAR_SURFACE_AREA>
95.03

> <JCHEM_REFRACTIVITY>
110.10719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-8-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -7.881  -3.382   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.851  -4.527   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.326  -5.991   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.296  -7.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.344  -4.207   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.038  -3.391   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.092  -1.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.452  -1.129   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.786  -1.035   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.921  -2.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.446  -2.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.314  -5.351   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.790  -6.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.759  -7.960   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.253  -7.640   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.007  -8.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.239  -7.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.745  -7.960   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.776  -6.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.300  -5.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.330  -4.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.837  -4.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.313  -5.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.282  -7.136   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.758  -8.601   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.264  -8.921   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.794  -5.031   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.237  -6.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.777  -6.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.807  -5.031   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.235  -9.425   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3   13                                                       
CONECT    5    2    6   10   12                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13   30                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   27   17   29                                                  
CONECT   29   28   15   30                                                  
CONECT   30   29   12                                                       
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
(4S)-4b-Acetoxy-4-ethyl-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	Generator
(4S)-4Β-acetoxy-4-ethyl-10-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione	Generator

Chemical Formula

C₂₃H₂₀N₂O₆

Average Mass

420.4210 Da

Monoisotopic Mass

420.13214 Da

IUPAC Name

(19S)-19-ethyl-8-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl acetate

Traditional Name

(19S)-19-ethyl-8-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl acetate

CAS Registry Number

Not Available

SMILES

CC[C@@]1(OC(C)=O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4OC)N=C13)C2=O

InChI Identifier

InChI=1S/C23H20N2O6/c1-4-23(31-12(2)26)16-9-18-20-13(8-14-17(24-20)6-5-7-19(14)29-3)10-25(18)21(27)15(16)11-30-22(23)28/h5-9H,4,10-11H2,1-3H3/t23-/m0/s1

InChI Key

IQJUTSNYSBIJMT-QHCPKHFHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nothapodytes nimmoniana	Plant	KNApSAcK

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	2.63	ALOGPS
logP	1.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.11 m³·mol⁻¹	ChemAxon
Polarizability	43.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00052110

Chemspider ID

103885521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12085390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 20-O-acetyl-9-methoxycamptothecin (NP0083423)

MOL for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

3D MOL for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

3D SDF for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

3D-SDF for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

PDB for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

3D PDB for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

SMILES for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

INCHI for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

Structure for NP0083423 (20-O-acetyl-9-methoxycamptothecin)

3D Structure for NP0083423 (20-O-acetyl-9-methoxycamptothecin)