Np mrd loader

Showing NP-Card for Trioxacarcin F (NP0005729)

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Record Information
Version1.0
Created at2020-12-09 02:53:50 UTC
Updated at2021-07-15 16:52:49 UTC
NP-MRD IDNP0005729
Secondary Accession NumbersNone
Natural Product Identification
Common NameTrioxacarcin F
Provided ByNPAtlasNPAtlas Logo
Description Trioxacarcin F is found in Streptomyces sp. It was first documented in 2004 (PMID: 15745111). Based on a literature review very few articles have been published on 6-{[(6S,8S)-4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]Henicosa-1(21),2(10),11,13,15(20)-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005729 (Trioxacarcin F)


  Mrv1652307012118043D          

120126  0  0  0  0            999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.2778    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6320   -2.6276    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.7089    2.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1949    3.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -1.7052    2.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8808   -3.0698    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -3.5991    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -1.0158    3.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.3260    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.4150    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001    0.5388    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1289    3.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5395   -0.7030    3.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.7930    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1938   -0.7133   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5904   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346    0.8060   -1.9608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2273    2.0772   -2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9745    3.1368   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.8725   -2.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9390    0.5689   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.8706   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.4212   -4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    4.0592   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    1.9358   -1.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6946    1.9980   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7583   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2126    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.7520    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    3.6020    1.0885 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.0360    2.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7828    4.1402    1.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    1.8139    2.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9952    1.2522    0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1661    0.6037    0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    1.3356   -0.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    1.7756    0.5592 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5721    1.7550   -0.1997 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    2.0433    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6230    2.6971   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    0.3707   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894   -0.4364    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -1.0436   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -1.8905    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.8769   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8792   -2.7639   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -1.0592   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.2299   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5826   -4.8271   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005729 (Trioxacarcin F)

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005729 (Trioxacarcin F)


  Mrv1652307012118043D          

120126  0  0  0  0            999 V2000
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    8.6230    2.6971   -1.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008    0.3707   -0.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4894   -0.4364    0.1359 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087   -1.0436   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3682   -1.8905    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.8769   -1.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -0.2487   -1.1417 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6416   -1.1364   -2.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    0.6756   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.7639   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -1.0592   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -2.2299   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    2.5074    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -4.8271   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -4.5886   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -5.0823    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.1469   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861   -3.9909    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -3.2849   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005   -2.4024    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -3.1016    3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0013   -1.5308    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1270   -3.5895    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -4.6694    1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6649   -3.1133    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9602    0.4092    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6680    0.2169    4.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0077   -0.9844    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896    0.9885    2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.0999    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.2949    4.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.9001    4.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.2710    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.0464   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.9019   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866    2.1902   -3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    3.5149   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732    0.6031   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866    2.2673   -5.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7945    1.4804   -4.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389    3.1836   -4.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    2.8321   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0361    1.6686   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1071    2.9790   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0491    1.1824   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    3.1912    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.4681    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    1.0454    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.1559    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227    2.2274    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    2.2805   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831    2.8010    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.1522    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3344    1.7718    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6311    1.5216    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091    3.1571    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    2.3058   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3820    0.4485   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693   -2.6665    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428   -1.1825    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801   -2.3063    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   -0.9194   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751   -2.1465   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -0.6271   -3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503   -1.2068   -2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
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 63120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@@]4(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]([H])(O[C@](O[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@@]4(O[H])C([H])([H])O[H])[C@@]3([H])O[H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16-,18+,21+,22+,23-,24-,25-,32-,35-,36-,38-,39-,40-,41+,42-/m0/s1

> <INCHI_KEY>
NMAGTQYUIUDCEW-ZGZWJCMRSA-N

> <FORMULA>
C42H56O22

> <MOLECULAR_WEIGHT>
912.888

> <EXACT_MASS>
912.326323443

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
92.3905007138763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
0.2889106420000029

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.125651011812208

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.156158976556602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3300212087033136

> <JCHEM_POLAR_SURFACE_AREA>
325.58000000000004

> <JCHEM_REFRACTIVITY>
210.3783

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005729 (Trioxacarcin F)

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
    4.2807   -1.8478   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.5106   -0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585   -0.7293    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.5617    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    1.3548    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.8538    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    1.5912    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.4647    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.9884    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -2.2974    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -3.0671   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -4.4907   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085   -2.5513   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.2348    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -2.9035    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2846   -2.6481   -1.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.2778    1.2895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6320   -2.6276    1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351   -1.7089    2.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6501   -2.1949    3.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5278   -1.7052    2.4723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8808   -3.0698    2.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580   -3.5991    1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191   -1.0158    3.5350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2278   -0.3260    3.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -0.4150    2.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3001    0.5388    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374    0.1289    3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395   -0.7030    3.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -0.7930    0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1938   -0.7133   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.5904   -0.6365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7346    0.8060   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    2.0772   -2.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9745    3.1368   -1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    1.8725   -2.7514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9390    0.5689   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    2.8706   -3.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2470    2.4212   -4.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3485    4.0592   -3.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920    1.9358   -1.2758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6946    1.9980   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    0.7583   -0.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.2126    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005729 (Trioxacarcin F)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.281  -1.848  -1.245  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.574  -1.511  -0.143  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.559  -0.729   0.219  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.724   0.562   0.615  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.619   1.355   0.994  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.350   0.854   0.976  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.756   1.591   1.337  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.169  -0.465   0.573  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.118  -0.988   0.557  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.248  -2.297   0.156  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.183  -3.067  -0.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.300  -4.491  -0.651  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.109  -2.551  -0.199  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.249  -1.235   0.204  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.621  -2.904   0.133  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.285  -2.648  -1.050  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.315  -2.278   1.290  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.632  -2.628   1.490  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.035  -1.709   2.494  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.650  -2.195   3.753  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.528  -1.705   2.472  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.881  -3.070   2.761  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.658  -3.599   1.738  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.119  -1.016   3.535  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.228  -0.326   3.125  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.358  -0.415   2.157  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.300   0.539   1.851  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.537   0.129   3.300  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.539  -0.703   3.744  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.490  -0.793   0.980  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.194  -0.713  -0.226  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.420   0.590  -0.637  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.735   0.806  -1.961  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.227   2.077  -2.634  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.974   3.137  -1.767  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.742   1.873  -2.751  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.939   0.569  -3.179  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.417   2.871  -3.565  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.247   2.421  -4.715  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.348   4.059  -3.369  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.192   1.936  -1.276  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.695   1.998  -1.280  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.792   0.758  -0.704  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.231  -0.213   0.937  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.861   2.752   1.414  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.018   3.602   1.089  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.084   3.036   2.188  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.783   4.140   1.748  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.015   1.814   2.178  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.995   1.252   0.710  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.166   0.604   0.490  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.079   1.336  -0.263  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.260   1.776   0.559  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.572   1.755  -0.200  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.687   2.043   0.767  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.623   2.697  -1.218  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.801   0.371  -0.781  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.489  -0.436   0.136  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.709  -1.044  -0.073  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.368  -1.891   0.973  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.277  -0.877  -1.175  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.450  -0.249  -1.142  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.642  -1.136  -2.383  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.487   0.676  -1.369  0.00  0.00           O+0
HETATM   65  H   UNK     0       3.879  -2.764  -1.790  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.511  -1.059  -1.993  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.293  -2.230  -0.904  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.855   2.507   1.647  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.583  -4.827  -1.193  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.177  -4.589  -1.321  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.456  -5.082   0.293  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.961  -3.147  -0.481  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.586  -3.991   0.269  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.053  -3.285  -1.075  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.700  -2.402   2.209  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.045  -3.102   3.833  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.001  -1.531   1.500  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.127  -3.590   0.764  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.843  -4.669   1.968  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.665  -3.113   1.673  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.960   0.409   2.351  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.668   0.217   4.014  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.008  -0.984   2.685  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.690   0.989   2.613  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.072   1.100   2.993  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.242   0.295   4.160  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.595  -0.900   4.714  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.985   1.271   0.110  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.895  -0.046  -2.649  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.646   0.902  -1.795  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.787   2.190  -3.612  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.079   3.515  -1.860  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.973   0.603  -4.174  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.687   2.267  -5.649  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.795   1.480  -4.492  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.039   3.184  -4.920  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.738   2.832  -0.789  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.036   1.669  -0.269  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.107   2.979  -1.563  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.049   1.182  -1.973  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.806   3.191   3.249  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.459   4.468   0.880  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.630   1.045   2.871  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.012   2.156   2.444  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.923   2.227   0.145  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.537   2.281  -0.538  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.083   2.801   0.905  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.361   1.152   1.497  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.334   1.772   1.784  0.00  0.00           H+0
HETATM  110  H   UNK     0      10.631   1.522   0.500  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.809   3.157   0.800  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.326   2.306  -2.091  0.00  0.00           H+0
HETATM  113  H   UNK     0       9.382   0.449  -1.704  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.969  -2.667   0.465  0.00  0.00           H+0
HETATM  115  H   UNK     0      12.043  -1.183   1.539  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.580  -2.306   1.641  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.202  -0.919  -0.306  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.275  -2.147  -2.185  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.153  -0.627  -3.231  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.750  -1.207  -2.605  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   68                                                       
CONECT    8    6    9   14                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   69   70   71                                             
CONECT   13   11   14   72                                                  
CONECT   14   13    3    8                                                  
CONECT   15   10   16   17   73                                             
CONECT   16   15   74                                                       
CONECT   17   15   18   30   75                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19   76                                                       
CONECT   21   19   22   24   77                                             
CONECT   22   21   23                                                       
CONECT   23   22   78   79   80                                             
CONECT   24   21   25                                                       
CONECT   25   24   81   82   83                                             
CONECT   26   19   27   28   30                                             
CONECT   27   26   84                                                       
CONECT   28   26   29   85   86                                             
CONECT   29   28   87                                                       
CONECT   30   26   31   44   17                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   43   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   36   91                                             
CONECT   35   34   92                                                       
CONECT   36   34   37   38   41                                             
CONECT   37   36   93                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38   94   95   96                                             
CONECT   40   38                                                            
CONECT   41   36   42   43   97                                             
CONECT   42   41   98   99  100                                             
CONECT   43   41   32                                                       
CONECT   44   30    9                                                       
CONECT   45    5   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  101                                             
CONECT   48   47  102                                                       
CONECT   49   47   50  103  104                                             
CONECT   50   49   51    4  105                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   64  106                                             
CONECT   53   52   54  107  108                                             
CONECT   54   53   55   56   57                                             
CONECT   55   54  109  110  111                                             
CONECT   56   54  112                                                       
CONECT   57   54   58   62  113                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59  114  115  116                                             
CONECT   61   59                                                            
CONECT   62   57   63   64  117                                             
CONECT   63   62  118  119  120                                             
CONECT   64   62   52                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    7                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   37                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   53                                                            
CONECT  109   55                                                            
CONECT  110   55                                                            
CONECT  111   55                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   60                                                            
CONECT  115   60                                                            
CONECT  116   60                                                            
CONECT  117   62                                                            
CONECT  118   63                                                            
CONECT  119   63                                                            
CONECT  120   63                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  252    0
END
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3D PDB for NP0005729 (Trioxacarcin F)

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SMILES for NP0005729 (Trioxacarcin F)
[H]OC1=C2C(=O)[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C3([H])[H])C2=C(OC([H])([H])[H])C2=C([H])C(=C3C(O[C@@]4(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@@]([H])(O[C@](O[H])(C([H])(OC([H])([H])[H])OC([H])([H])[H])[C@@]4(O[H])C([H])([H])O[H])[C@@]3([H])O[H])=C12)C([H])([H])[H]
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INCHI for NP0005729 (Trioxacarcin F)
InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16-,18+,21+,22+,23-,24-,25-,32-,35-,36-,38-,39-,40-,41+,42-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
6-{[(6S,8S)-4-[(5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0,.0,.0,]henicosa-1(21),2(10),11,13,15(20)-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetic acidGenerator
Chemical FormulaC42H56O22
Average Mass912.8880 Da
Monoisotopic Mass912.32632 Da
IUPAC Name(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
Traditional Name(2S,3S,4S,6R)-6-{[(4R,5S,6S,8S,9S,16R,18R)-4-{[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-(dimethoxymethyl)-5,6,9,18,21-pentahydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-19-oxo-3,7-dioxapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1,10,12,14,20-pentaen-16-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl acetate
CAS Registry NumberNot Available
SMILES
COC(OC)[C@@]1(O)O[C@H]2C(O)C3=C(C)C=C4C(OC)=C5C(CC(O)C(=O)C5=C(O)C4=C3OC2(OC2CC(O)C(O)(C(C)O2)C(C)=O)C1(O)CO)OC1CC(C)(O)C(OC(C)=O)C(C)O1
InChI Identifier
InChI=1S/C42H56O22/c1-15-10-20-27(31(49)29-28(33(20)55-7)22(11-21(46)30(29)48)61-25-13-38(6,51)35(16(2)58-25)60-19(5)45)34-26(15)32(50)36-42(63-34,39(52,14-43)41(54,64-36)37(56-8)57-9)62-24-12-23(47)40(53,17(3)44)18(4)59-24/h10,16,18,21-25,32,35-37,43,46-47,49-54H,11-14H2,1-9H3/t16?,18?,21?,22?,23?,24?,25?,32?,35?,36-,38?,39?,40?,41+,42?/m0/s1
InChI KeyNMAGTQYUIUDCEW-ZGZWJCMRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.52ALOGPS
logP0.29ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.16ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area325.58 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity210.38 m³·mol⁻¹ChemAxon
Polarizability92.39 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006505  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445117  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584937  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Maskey RP, Helmke E, Kayser O, Fiebig HH, Maier A, Busche A, Laatsch H: Anti-cancer and antibacterial trioxacarcins with high anti-malaria activity from a marine Streptomycete and their absolute stereochemistry. J Antibiot (Tokyo). 2004 Dec;57(12):771-9. doi: 10.7164/antibiotics.57.771. [PubMed:15745111  ]