Np mrd loader

Showing NP-Card for 13-Demethoxy-13-methylascomycin (NP0006210)

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Record Information
Version2.0
Created at2020-12-09 03:14:38 UTC
Updated at2021-07-15 16:54:08 UTC
NP-MRD IDNP0006210
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Demethoxy-13-methylascomycin
Provided ByNPAtlasNPAtlas Logo
Description 13-Demethoxy-13-methylascomycin is found in Streptomyces hygroscopicus. 13-Demethoxy-13-methylascomycin was first documented in 2005 (PMID: 16466025). Based on a literature review very few articles have been published on (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]Octacos-18-ene-2,3,10,16-tetrone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006210 (13-Demethoxy-13-methylascomycin)


  Mrv1652307012119033D          

124127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006210 (13-Demethoxy-13-methylascomycin)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   -0.8199    6.8710   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    5.6159   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    4.4963   -0.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9400    5.0322    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    4.7713    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    5.7012    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.5293   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    2.5765    0.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9450    2.0680    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3072    0.3254    1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006210 (13-Demethoxy-13-methylascomycin)


  Mrv1652307012119033D          

124127  0  0  0  0            999 V2000
   -0.8199    6.8710   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    5.6159   -1.0444 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0820    4.4963   -0.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9400    5.0322    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    4.7713    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    5.7012    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.5293   -0.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1733    2.5765    0.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9450    2.0680    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.5841    0.2524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3072    0.3254    1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0729    0.4089    2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    0.1864    3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -0.7757    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7425   -1.4739    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5503   -2.1878   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024   -5.2377   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4079   -5.0297   -0.4742 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9410   -3.1710    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5594   -1.7746    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.3204    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9006   -0.4035   -1.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9993    0.0456   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    1.0183    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188   -0.5097   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0318    0.3637    1.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -0.8376    1.5610 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4449   -1.7581    2.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4373    0.6747   -2.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3978    0.8514   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922    2.0227   -1.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8951    2.8606   -2.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1194    2.0549   -0.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2677    3.3325   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193    3.4824    0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068   -3.5244    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8437   -4.9168    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311   -2.9400   -0.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3826   -1.5665   -0.5017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7244   -0.7864   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258    7.4880   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507    6.6399   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840    7.5008   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    5.8951   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144    5.3675   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    4.2749   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    5.6589    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597    5.1675    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    6.2307    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    6.4389    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    3.0272   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    3.8081   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7627    3.1950    1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.5599    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    2.9718    1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    1.4788    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    1.3529   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    2.1230    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    0.0909    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -0.8102    2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025    0.9189    2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0812    0.4214    4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.3113   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -2.9936   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -5.9933   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -4.8724   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -6.8877   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -6.1805    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -5.0400    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -5.3693   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -3.0175   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -3.4804   -1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -3.1734    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184   -1.2466   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897    0.5205    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.9109    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.3575    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -1.2409   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    0.6247    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312   -0.5359   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1721    1.1425   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3364    1.6808    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    1.1229   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   -1.0397    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7829    1.3273    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    0.0122    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9717   -1.2400    3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -2.1103    4.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326   -0.3852    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -2.0142    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -1.9587   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    0.3228   -2.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.0445   -4.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.9599   -3.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.7976   -4.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    2.4767   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    2.4002   -3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.2278   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.8322   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -3.4510    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -5.4910    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459   -5.3992   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -4.9283   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -3.5577   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -2.8892   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594   -1.6577    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    0.0035   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -0.4614   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504   -1.5250   -2.4274 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  0  0  0  0
  4  5  2  0  0  0  0
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  5  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 32 34  2  0  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 55123  1  0  0  0  0
 55124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006210

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H69NO11/c1-10-31-18-24(2)17-25(3)19-37(53-9)39-26(4)20-28(6)43(51,55-39)40(48)41(49)44-16-12-11-13-32(44)42(50)54-38(29(7)34(46)23-35(31)47)27(5)21-30-14-15-33(45)36(22-30)52-8/h18,21,25-26,28-34,36-39,45-46,51H,10-17,19-20,22-23H2,1-9H3/b24-18-,27-21+/t25-,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38+,39-,43+/m0/s1

> <INCHI_KEY>
FMXJJPHNGGRBTC-ZFYDLYRZSA-N

> <FORMULA>
C43H69NO11

> <MOLECULAR_WEIGHT>
776.021

> <EXACT_MASS>
775.487062046

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.64315420026186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
6.250289444333334

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.071406001728285

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.961376372516053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881455248883

> <JCHEM_POLAR_SURFACE_AREA>
169.12999999999997

> <JCHEM_REFRACTIVITY>
209.33409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006210 (13-Demethoxy-13-methylascomycin)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   -0.8199    6.8710   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    5.6159   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    4.4963   -0.7429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9400    5.0322    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2181    4.7713    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    5.7012    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.5293   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1733    2.5765    0.8822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9450    2.0680    1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666    1.5841    0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072    0.3254    1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0729    0.4089    2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    0.1864    3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -0.7757    0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7425   -1.4739    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -2.5708    0.7116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5503   -2.1878   -0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907   -3.1828    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453   -2.7888    2.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -4.2012    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -5.3158    2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -4.1432    0.4685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -5.2377   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023   -5.9644   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -5.0297   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -3.6059   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -3.1710    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5594   -1.7746    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155   -1.3204    1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -0.8980   -0.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.4035   -1.4339 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006210 (13-Demethoxy-13-methylascomycin)

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      -0.820   6.871  -1.491  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.073   5.616  -1.044  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.082   4.496  -0.743  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.940   5.032   0.335  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.218   4.771   0.366  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.222   5.701   1.006  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.721   3.529  -0.240  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.173   2.576   0.882  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.945   2.068   1.538  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.067   1.584   0.252  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.307   0.325   1.008  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.073   0.409   2.358  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.223   0.186   3.111  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.454  -0.776   0.355  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.743  -1.474   1.294  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.133  -2.571   0.712  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.550  -2.188  -0.488  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.191  -3.183   1.659  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.245  -2.789   2.878  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.186  -4.201   1.384  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.285  -5.316   2.063  0.00  0.00           O+0
HETATM   22  N   UNK     0      -0.106  -4.143   0.469  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.002  -5.238  -0.521  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.302  -5.964  -0.130  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.408  -5.030  -0.474  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.899  -3.606  -0.739  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.941  -3.171   0.368  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.559  -1.775   0.208  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.116  -1.320   1.214  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.780  -0.898  -0.778  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.901  -0.404  -1.434  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.999   0.046  -0.601  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.024   1.018   0.494  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.219  -0.510  -0.871  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.434  -0.168  -0.125  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.542   0.290  -1.088  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.673   0.786  -0.193  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.172  -0.259   0.752  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.032   0.364   1.654  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.032  -0.838   1.561  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.445  -1.758   2.490  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.078  -1.345   3.770  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.030  -1.406   0.561  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.437   0.675  -2.361  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.398   0.851  -3.536  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.192   2.023  -1.761  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.895   2.861  -2.892  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.119   2.055  -0.969  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.268   3.333  -0.266  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.319   3.482   0.812  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.307  -3.524   0.400  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.844  -4.917   0.118  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.931  -2.940  -0.860  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.383  -1.567  -0.502  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.724  -0.786  -1.754  0.00  0.00           C+0
HETATM   56  H   UNK     0      -1.126   7.488  -0.601  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.651   6.640  -2.161  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.084   7.501  -2.040  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.501   5.895  -0.159  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.614   5.367  -1.855  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.588   4.275  -1.676  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.512   5.659   1.124  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.160   5.168   1.229  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.791   6.231   1.864  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.474   6.439   0.194  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.020   3.027  -0.903  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.611   3.808  -0.869  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.763   3.195   1.611  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.057   1.560   2.489  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.301   2.972   1.760  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.352   1.479   0.790  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.642   1.353  -0.769  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.030   2.123   0.008  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.406   0.091   0.895  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.660  -0.810   2.934  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.003   0.919   2.747  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.081   0.421   4.175  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.692  -0.311  -0.340  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.165  -2.994  -0.912  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.766  -5.993  -0.465  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.055  -4.872  -1.545  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.317  -6.888  -0.717  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.242  -6.181   0.954  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.251  -5.040   0.231  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.837  -5.369  -1.460  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.854  -3.018  -0.676  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.503  -3.480  -1.742  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.621  -3.173   1.280  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.218  -1.247  -2.139  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.490   0.521   1.413  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.644   1.911   0.340  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.024   1.357   0.824  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.321  -1.241  -1.670  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.348   0.625   0.609  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.931  -0.536  -1.689  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.172   1.143  -1.659  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.336   1.681   0.372  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.524   1.123  -0.831  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.759  -1.040   0.241  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.783   1.327   1.806  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.509   0.012   2.051  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.972  -1.240   3.836  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.352  -2.110   4.532  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.533  -0.385   4.066  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.261  -2.014   1.032  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.625  -1.959  -0.194  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.482   0.323  -2.838  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.240   0.045  -4.288  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.434   0.960  -3.212  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.109   1.798  -4.044  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.028   2.477  -1.237  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.150   2.400  -3.340  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.106   1.228  -0.235  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.971   1.832  -1.656  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.023  -3.451   1.226  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.836  -5.491   1.055  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.646  -5.399  -0.515  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.910  -4.928  -0.449  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.806  -3.558  -1.109  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.168  -2.889  -1.659  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.359  -1.658   0.060  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.462   0.004  -1.559  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.841  -0.461  -2.322  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.250  -1.525  -2.427  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   49   61                                             
CONECT    4    3    5   62                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   63   64   65                                             
CONECT    7    5    8   66   67                                             
CONECT    8    7    9   10   68                                             
CONECT    9    8   69   70   71                                             
CONECT   10    8   11   72   73                                             
CONECT   11   10   12   14   74                                             
CONECT   12   11   13                                                       
CONECT   13   12   75   76   77                                             
CONECT   14   11   15   54   78                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18   51                                             
CONECT   17   16   79                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   80   81                                             
CONECT   24   23   25   82   83                                             
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   86   87                                             
CONECT   27   26   28   22   88                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   44   89                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   90   91   92                                             
CONECT   34   32   35   93                                                  
CONECT   35   34   36   43   94                                             
CONECT   36   35   37   95   96                                             
CONECT   37   36   38   97   98                                             
CONECT   38   37   39   40   99                                             
CONECT   39   38  100                                                       
CONECT   40   38   41   43  101                                             
CONECT   41   40   42                                                       
CONECT   42   41  102  103  104                                             
CONECT   43   40   35  105  106                                             
CONECT   44   31   45   46  107                                             
CONECT   45   44  108  109  110                                             
CONECT   46   44   47   48  111                                             
CONECT   47   46  112                                                       
CONECT   48   46   49  113  114                                             
CONECT   49   48   50    3                                                  
CONECT   50   49                                                            
CONECT   51   16   52   53  115                                             
CONECT   52   51  116  117  118                                             
CONECT   53   51   54  119  120                                             
CONECT   54   53   55   14  121                                             
CONECT   55   54  122  123  124                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   17                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   31                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   55                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END
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3D PDB for NP0006210 (13-Demethoxy-13-methylascomycin)

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SMILES for NP0006210 (13-Demethoxy-13-methylascomycin)
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]2([H])OC(=O)[C@@]3([H])N(C(=O)C(=O)[C@]4(O[H])O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C([H])/[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0006210 (13-Demethoxy-13-methylascomycin)
InChI=1S/C43H69NO11/c1-10-31-18-24(2)17-25(3)19-37(53-9)39-26(4)20-28(6)43(51,55-39)40(48)41(49)44-16-12-11-13-32(44)42(50)54-38(29(7)34(46)23-35(31)47)27(5)21-30-14-15-33(45)36(22-30)52-8/h18,21,25-26,28-34,36-39,45-46,51H,10-17,19-20,22-23H2,1-9H3/b24-18-,27-21+/t25-,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38+,39-,43+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC43H69NO11
Average Mass776.0210 Da
Monoisotopic Mass775.48706 Da
IUPAC Name(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
Traditional Name(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
CAS Registry NumberNot Available
SMILES
CC[C@@H]1\C=C(C)/C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2C)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC
InChI Identifier
InChI=1S/C43H69NO11/c1-10-31-18-24(2)17-25(3)19-37(53-9)39-26(4)20-28(6)43(51,55-39)40(48)41(49)44-16-12-11-13-32(44)42(50)54-38(29(7)34(46)23-35(31)47)27(5)21-30-14-15-33(45)36(22-30)52-8/h18,21,25-26,28-34,36-39,45-46,51H,10-17,19-20,22-23H2,1-9H3/b24-18-,27-21+/t25-,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38+,39-,43+/m0/s1
InChI KeyFMXJJPHNGGRBTC-ZFYDLYRZSA-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 hygroscopicusNPAtlas
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
logP3.73ALOGPS
logP6.25ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area169.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity209.33 m³·mol⁻¹ChemAxon
Polarizability86.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002197  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439602  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583710  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Carney JR, Ashley GW, Arslanian RL, Buchannan GO: Structure elucidation of new ascomycins produced by genetic engineering. J Antibiot (Tokyo). 2005 Nov;58(11):715-21. doi: 10.1038/ja.2005.97. [PubMed:16466025  ]