NP-MRD: Showing NP-Card for Camptothecin (NP0006153)

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Record Information

Version

2.0

Created at

2020-12-09 03:12:20 UTC

Updated at

2021-08-19 23:59:39 UTC

NP-MRD ID

NP0006153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camptothecin

Provided By

NPAtlas

Description

Camptothecin is also known as CPT. Camptothecin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Camptothecin is found in Didymochlaena truncatula, Fusarium solani, Ophiorrhiza kuroiwae, Ophiorrhiza pumila, Rinorea anguifera and Unknown-fungus sp.. Camptothecin was first documented in 2000 (PMID: 11024478). Based on a literature review a small amount of articles have been published on Camptothecin (PMID: 16378360) (PMID: 11549373) (PMID: 23344961) (PMID: 23474217).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 42 46  0  0  0  0            999 V2000
   -4.5902   -2.3498    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.6328    0.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6991   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818   -1.4754   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.2636   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0456    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.3469   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5895   -2.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1458    1.1872   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.0688   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2369   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5243   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.6063   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9212   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.9277   -2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.2601   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3696    1.4133   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.4970   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.5353    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6208    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.3024    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.3228    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.4210    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.4892    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.5652    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3739    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.2047   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4637    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.0694    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.3945    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.1148    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4052    2.6836   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.0683   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.0902    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2607   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.3593   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3030   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    1.4312    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.1849    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -2.0330    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -2.2381    2.5049 H   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  6  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   -3.2602   -1.6328    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6991   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818   -1.4754   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.2636   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0456    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.3469   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5895   -2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.1872   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.0688   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2369   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5243   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.6063   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9212   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.9277   -2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.2601   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4133   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.4970   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.5353    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6208    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.3024    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.3228    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.4210    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.4892    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.5652    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3739    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.2047   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4637    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.0694    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.3945    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.1148    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.4518   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    2.6836   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.0683   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.0902    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2607   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.3593   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3030   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    1.4312    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.1849    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -2.0330    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -2.2381    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
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  5  7  1  0
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M  END


  Mrv1652306242118253D          

 42 46  0  0  0  0            999 V2000
   -4.5902   -2.3498    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.6328    0.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6991   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818   -1.4754   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.2636   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0456    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.3469   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5895   -2.1365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1458    1.1872   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.0688   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2369   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5243   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.6063   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9212   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.9277   -2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.2601   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3696    1.4133   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.4970   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.5353    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6208    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.3024    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.3228    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7978   -1.0902    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2607   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.3593   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1907    1.4312    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.1849    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5224   -2.2381    2.5049 H   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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  2 31  1  0  0  0  0
  4 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
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 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)OC([H])([H])C2=C1C([H])=C1N(C2=O)C([H])([H])C2=C([H])C3=C([H])C([H])=C([H])C([H])=C3N=C12)C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

> <INCHI_KEY>
VSJKWCGYPAHWDS-FQEVSTJZSA-N

> <FORMULA>
C20H16N2O4

> <MOLECULAR_WEIGHT>
348.352

> <EXACT_MASS>
348.11100701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.402929817367834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.2202432380000001

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71053349505143

> <JCHEM_PKA_STRONGEST_BASIC>
3.073286676093204

> <JCHEM_POLAR_SURFACE_AREA>
79.73

> <JCHEM_REFRACTIVITY>
94.4925

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
   -4.5902   -2.3498    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.6328    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6991   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818   -1.4754   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.2636   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0456    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.3469   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5895   -2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.1872   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.0688   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2369   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5243   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.6063   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9212   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.9277   -2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.2601   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4133   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.4970   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.5353    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6208    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.3024    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.3228    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.4210    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.4892    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.5652    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3739    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.2047   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4637    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.0694    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.3945    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.1148    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.4518   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    2.6836   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.0683   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.0902    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2607   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.3593   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3030   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    1.4312    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.1849    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -2.0330    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -2.2381    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  3  1  0
 26 12  1  0
 14  9  1  0
 26 17  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.590  -2.350   0.811  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.260  -1.633   0.703  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.334  -0.699  -0.483  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.582  -1.475  -1.613  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.455   0.264  -0.348  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.315   0.046   0.539  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.483   1.347  -1.211  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.433   1.589  -2.136  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.146   1.187  -1.495  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.100   0.069  -0.688  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.878  -0.237  -0.133  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.261   0.524  -0.359  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.199   1.606  -1.145  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.003   1.921  -1.701  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.079   2.928  -2.437  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.495   2.260  -1.251  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.370   1.413  -0.408  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.710   1.497  -0.097  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.242   0.535   0.733  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.603   0.621   1.048  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.212  -0.302   1.873  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.435  -1.323   2.383  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.086  -1.421   2.080  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.475  -0.489   1.249  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.166  -0.565   0.942  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.642   0.374   0.130  0.00  0.00           C+0
HETATM   27  H   UNK     0      -5.223  -2.205  -0.087  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.439  -3.464   0.883  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.143  -2.069   1.721  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.491  -2.394   0.490  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.050  -1.115   1.641  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.599  -2.452  -1.410  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.405   2.684  -2.346  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.588   1.068  -3.090  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.798  -1.090   0.496  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.423   3.261  -0.740  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.842   2.359  -2.289  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.310   2.303  -0.504  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.191   1.431   0.635  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.264  -0.185   2.080  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.945  -2.033   3.028  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.522  -2.238   2.505  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4    5   10                                             
CONECT    4    3   32                                                       
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   33   34                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15    9                                                  
CONECT   15   14                                                            
CONECT   16   13   17   36   37                                             
CONECT   17   16   18   26                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   17                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

RDKit          3D

42 46  0  0  0  0  0  0  0  0999 V2000
   -4.5902   -2.3498    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.6328    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.6991   -0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818   -1.4754   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.2636   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3151    0.0456    0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829    1.3469   -1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4331    1.5895   -2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.1872   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    0.0688   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775   -0.2369   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5243   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.6063   -1.1449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    1.9212   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    2.9277   -2.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.2601   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.4133   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    1.4970   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    0.5353    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6208    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.3024    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351   -1.3228    2.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -1.4210    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -0.4892    1.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -0.5652    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    0.3739    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228   -2.2047   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -3.4637    0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426   -2.0694    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912   -2.3945    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -1.1148    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -2.4518   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052    2.6836   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.0683   -3.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.0902    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    3.2607   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    2.3593   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.3030   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1907    1.4312    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639   -0.1849    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -2.0330    3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -2.2381    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  3  1  0
 26 12  1  0
 14  9  1  0
 26 17  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(+)-Camptothecin	ChEBI
(+)-Camptothecine	ChEBI
(S)-(+)-Camptothecin	ChEBI
20(S)-Camptothecine	ChEBI
21,22-Secocamptothecin-21-Oic acid lactone	ChEBI
Camptothecine	ChEBI
CPT	ChEBI
D-Camptothecin	ChEBI
21,22-Secocamptothecin-21-Oate lactone	Generator

Chemical Formula

C₂₀H₁₆N₂O₄

Average Mass

348.3520 Da

Monoisotopic Mass

348.11101 Da

IUPAC Name

(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

Traditional Name

(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=CC=CC=C4N=C13)C2=O

InChI Identifier

InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

InChI Key

VSJKWCGYPAHWDS-FQEVSTJZSA-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
Camptotheca acuminata	KNApSAcK Database	22123792
Camptotheca acuminate	KNApSAcK Database	22123792
Chonemorpha grandiflora	KNApSAcK Database	22123792
Didymochlaena truncatula	LOTUS Database	35616633
Ervatamia heyneana	KNApSAcK Database	22123792
Fusarium solani	LOTUS Database	35616633
Mappia foetida	KNApSAcK Database	22123792
Merrilliodendron megacarpum	KNApSAcK Database	22123792
Mostuea brunonis	KNApSAcK Database	22123792
Nothapodytes foetida	KNApSAcK Database	22123792
Nothapodytes nimmoniana	KNApSAcK Database	22123792
Ophiorrhiza filistipula	KNApSAcK Database	22123792
Ophiorrhiza kuroiwai	LOTUS Database	35616633
Ophiorrhiza liukiuensis	KNApSAcK Database	22123792
Ophiorrhiza mungos	KNApSAcK Database	22123792
Ophiorrhiza pumila	LOTUS Database	35616633
Ophiorrhiza pumila Champ.	KNApSAcK Database	22123792
Ophiorrhiza rugosa var. prostrata	KNApSAcK Database	22123792
Pyrenacantha klaineana	KNApSAcK Database	22123792
Rinorea anguifera	LOTUS Database	35616633
Tabernaemontana heyneana	KNApSAcK Database	22123792
Taxus chinensis	KNApSAcK Database	22123792
Unknown-fungus sp.	NPAtlas	16378360

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Camptothecins

Sub Class

Not Available

Direct Parent

Camptothecins

Alternative Parents

Substituents

Camptothecin
Pyranopyridine
Quinoline
Pyridinone
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Carboxylic acid ester
Lactam
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinoline alkaloid (CHEBI:27656 )
pyranoindolizinoquinoline (CHEBI:27656 )
Alkaloids (C01897 )
Quinoline alkaloids (C01897 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	757.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	207 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.740	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	1.22	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	3.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.73 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.49 m³·mol⁻¹	ChemAxon
Polarizability	36.4 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

NPAtlas ID

NPA018135

HMDB ID

Not Available

DrugBank ID

DB04690

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00002145

Chemspider ID

22775

KEGG Compound ID

C01897

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Camptothecin

METLIN ID

Not Available

PubChem Compound

24360

PDB ID

Not Available

ChEBI ID

27656

Good Scents ID

rw1141581

References

General References

Puri SC, Verma V, Amna T, Qazi GN, Spiteller M: An endophytic fungus from Nothapodytes foetida that produces camptothecin. J Nat Prod. 2005 Dec;68(12):1717-9. doi: 10.1021/np0502802. [PubMed:16378360 ]
Mosesso P, Pichierri P, Franchitto A, Palitti F: Evidence that camptothecin-induced aberrations in the G(2) phase of cell cycle of Chinese hamster ovary (CHO) cell lines is associated with transcription. Mutat Res. 2000 Sep 18;452(2):189-95. doi: 10.1016/s0027-5107(00)00083-x. [PubMed:11024478 ]
Czuwara-Ladykowska J, Makiela B, Smith EA, Trojanowska M, Rudnicka L: The inhibitory effects of camptothecin, a topoisomerase I inhibitor, on collagen synthesis in fibroblasts from patients with systemic sclerosis. Arthritis Res. 2001;3(5):311-8. doi: 10.1186/ar321. Epub 2001 Aug 2. [PubMed:11549373 ]
Lin RK, Ho CW, Liu LF, Lyu YL: Topoisomerase IIbeta deficiency enhances camptothecin-induced apoptosis. J Biol Chem. 2013 Mar 8;288(10):7182-92. doi: 10.1074/jbc.M112.415471. Epub 2013 Jan 22. [PubMed:23344961 ]
Ramesha BT, Suma HK, Senthilkumar U, Priti V, Ravikanth G, Vasudeva R, Kumar TR, Ganeshaiah KN, Shaanker RU: New plant sources of the anti-cancer alkaloid, camptothecine from the Icacinaceae taxa, India. Phytomedicine. 2013 Apr 15;20(6):521-7. doi: 10.1016/j.phymed.2012.12.003. Epub 2013 Mar 7. [PubMed:23474217 ]

Showing NP-Card for Camptothecin (NP0006153)

MOL for NP0006153 (Camptothecin)

3D MOL for NP0006153 (Camptothecin)

3D SDF for NP0006153 (Camptothecin)

3D-SDF for NP0006153 (Camptothecin)

PDB for NP0006153 (Camptothecin)

3D PDB for NP0006153 (Camptothecin)

SMILES for NP0006153 (Camptothecin)

INCHI for NP0006153 (Camptothecin)

Structure for NP0006153 (Camptothecin)

3D Structure for NP0006153 (Camptothecin)