NP-MRD: Showing NP-Card for Hibarimicinone (NP0004167)

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Record Information

Version

2.0

Created at

2020-12-09 01:39:46 UTC

Updated at

2021-07-15 16:48:26 UTC

NP-MRD ID

NP0004167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hibarimicinone

Provided By

NPAtlas

Description

Hibarimicinone is found in Microbispora, Microbispora rosea and Microbispora rosea subsp. hibaria TP-A0121 blocked mutant. Hibarimicinone was first documented in 2002 (PMID: 12014442). Based on a literature review very few articles have been published on (2R,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]Nonadeca-1(11),12,15,18-tetraene-10,14,17-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

114122  0  0  0  0            999 V2000
    7.8936   -4.6622   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137   -3.6109   -1.9246 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573   -2.2920   -2.1916 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0411   -1.2392   -1.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4306   -0.0367   -1.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287    0.6597   -0.2971 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7623    0.6062   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9345    1.7000   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331    2.9456   -0.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.5636    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835    0.2986    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092   -0.8010    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.0692    0.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -0.6397    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750   -1.8059    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -2.9648    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8497   -0.1858    0.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3142    0.0669    0.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5536    1.2397    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871    0.1248   -0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3619   -0.0189   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5401   -1.0030   -1.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8188   -0.6168   -2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    0.2185    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -0.8888    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    1.3740    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    1.1664    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    0.5522    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    0.1551    3.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.1150    4.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.3157    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -0.3061    3.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -1.7345    3.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    0.6643    1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    0.4050    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3427    1.3766   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    1.6336   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679    2.2282   -1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9975    1.2699    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    1.5225    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    2.1222   -1.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    1.7447   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2735    2.6764   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7029    1.0331   -0.8267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6838    1.9050   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1261    0.9563    0.6433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0290    0.4608    1.5216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3382    0.1360    0.8482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0850   -1.0917    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1828   -0.1126   -0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.9113   -0.2857   -1.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4774   -1.3369   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182   -0.5719   -2.7476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8473   -0.5379   -2.8823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1563   -1.5712   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.5527    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    3.6638    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    4.5442    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.6986    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    3.8310   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012   -4.6635   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -4.5064   -3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478   -5.6871   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327   -4.0436   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164   -3.5858   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.4589   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741   -1.9497   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.6570   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    3.1396   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.3824    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -3.1375    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2107    1.1147    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9093    0.5749   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346   -1.9031   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    0.3654   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    2.0894    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.7834    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.3135    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -2.0975    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.1877    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -2.0630    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.0773    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    2.5447   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3105    2.0354    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    0.9098    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0083   -0.9248    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9677   -2.1349   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -1.6188   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6073   -0.8198   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    0.4083   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0847   -1.6553   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1609    4.0327    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    5.0812    1.7818 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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END

     RDKit          3D

114122  0  0  0  0  0  0  0  0999 V2000
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    8.3137   -3.6109   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9345    1.7000   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3142    0.0669    0.9610 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5536    1.2397    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117503D          

114122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]4(O[H])[C@]([H])(C([H])([H])C3=C([H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C1=C(OC([H])([H])[H])C(=O)C2=C(C1=O)C(O[H])=C1C(=O)[C@]3(O[H])[C@]5([H])[C@@]([H])(O[C@@]3(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C1=C2O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4(O[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H48O21/c1-6-8-42(60)40(58)32(54)24(46)14-11-12-10-13-16(25(47)15(12)38(56)44(14,42)61)26(48)20(37(65-5)34(13)63-3)19-27(49)17-18(30(52)36(19)64-4)28(50)21-22(29(17)51)39(57)45(62)23-31(53)33(55)41(59)43(45,9-7-2)66-35(21)23/h10,14,23-24,31-33,35,40-41,46-48,50-51,53-55,58-62H,6-9,11H2,1-5H3/t14-,23+,24+,31+,32-,33-,35+,40+,41+,42+,43+,44-,45-/m1/s1

> <INCHI_KEY>
SSVUTDACAKUVQH-HAYJQOOLSA-N

> <FORMULA>
C45H48O21

> <MOLECULAR_WEIGHT>
924.858

> <EXACT_MASS>
924.268808566

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
92.69041275985282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(19),11,13(18),15-tetraene-10,14,17-trione

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4634737063333354

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3920061036185745

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.823241732483801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.72793451745848

> <JCHEM_POLAR_SURFACE_AREA>
368.19000000000005

> <JCHEM_REFRACTIVITY>
223.05670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(19),11,13(18),15-tetraene-10,14,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114122  0  0  0  0  0  0  0  0999 V2000
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   -7.4774   -1.3369   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8473   -0.5379   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563   -1.5712   -1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.5527    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6641    2.6986    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    3.8310   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6012   -4.6635   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8779   -4.5064   -3.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9478   -5.6871   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0327   -4.0436   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164   -3.5858   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667   -2.4589   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741   -1.9497   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    1.6570   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    3.1396   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -2.3824    1.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518   -3.1375    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -0.0611    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -0.7742    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2107    1.1147    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8154    1.1108   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9093    0.5749   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346   -1.9031   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    0.3654   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    2.0894    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.7834    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.3135    4.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -2.0975    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824   -2.1877    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -2.0630    2.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793   -0.0773    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    2.5447   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096    2.3774   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8892    2.6244   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3105    2.0354    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2276    0.9098    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1281   -0.6492    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9920    0.6935    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0083   -0.9248    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8346   -1.0058   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5296    0.9393   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7101    0.2798   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5431   -1.8341   -2.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9677   -2.1349   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -1.6188   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8280    0.0916   -3.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -0.8198   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    0.4083   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -1.3223   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6753   -2.5472   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -1.6553   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737    5.3418    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    4.0327    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    5.0812    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 11 26  1  0
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 31 32  1  0
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 33 34  1  0
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 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
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 43 44  1  0
 39 45  1  0
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 45 47  1  0
 47 48  1  6
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  1
 57 59  1  0
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 60 61  1  0
 28 62  2  0
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 62 65  1  0
 65 66  2  0
 17  4  1  0
 43 29  1  0
 57 47  1  0
 24  4  1  0
 42 36  1  0
 19  6  1  0
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 53100  1  1
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 64114  1  0
M  END

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       7.894  -4.662  -2.952  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.314  -3.611  -1.925  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.657  -2.292  -2.192  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.041  -1.239  -1.212  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.431  -0.037  -1.471  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.229   0.660  -0.297  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.762   0.606  -0.023  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.934   1.700  -0.036  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.433   2.946  -0.319  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.572   1.564   0.238  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.083   0.299   0.521  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.909  -0.801   0.535  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.490  -2.069   0.805  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.265  -0.640   0.259  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.175  -1.806   0.264  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.693  -2.965   0.320  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.624  -1.569   0.203  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.389  -2.534   0.803  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.850  -0.186   0.831  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.314   0.067   0.961  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.554   1.240   1.648  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.987   0.125  -0.389  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.362  -0.019  -0.155  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.540  -1.003  -1.292  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.819  -0.617  -2.603  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.664   0.219   0.797  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.140  -0.889   1.063  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.767   1.374   0.790  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.644   1.166   1.044  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.997   0.552   2.234  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.032   0.155   3.177  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.314   1.115   4.157  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.300   0.316   2.523  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.686  -0.306   3.724  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.766  -1.734   3.660  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.342   0.664   1.666  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.653   0.405   2.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.665   0.768   1.116  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.343   1.377  -0.067  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.018   1.634  -0.395  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.668   2.228  -1.553  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.998   1.270   0.490  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.653   1.523   0.173  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.422   2.122  -1.030  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.449   1.745  -0.949  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.274   2.676  -1.785  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.703   1.033  -0.827  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.684   1.905  -1.410  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.126   0.956   0.643  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.029   0.461   1.522  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.338   0.136   0.848  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.085  -1.092   1.495  0.00  0.00           O+0
HETATM   53  C   UNK     0     -10.183  -0.113  -0.348  0.00  0.00           C+0
HETATM   54  O   UNK     0     -11.093   0.944  -0.521  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.444  -0.441  -1.597  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.639  -1.730  -2.060  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.911  -0.286  -1.418  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.477  -1.337  -0.565  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.318  -0.572  -2.748  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.847  -0.538  -2.882  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.156  -1.571  -1.991  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.240   2.553   0.524  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.447   3.664   0.506  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.233   4.544   1.567  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.664   2.699   0.236  0.00  0.00           C+0
HETATM   66  O   UNK     0       3.170   3.831  -0.031  0.00  0.00           O+0
HETATM   67  H   UNK     0       8.601  -4.664  -3.819  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.878  -4.506  -3.324  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.948  -5.687  -2.524  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.033  -4.044  -0.940  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.416  -3.586  -1.965  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.567  -2.459  -2.231  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.974  -1.950  -3.199  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.658   1.657  -0.293  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.381   3.140  -0.528  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.608  -2.382   1.016  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.852  -3.138   1.393  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.312  -0.061   1.766  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.753  -0.774   1.542  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.211   1.115   2.378  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.815   1.111  -0.845  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.909   0.575  -0.693  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.135  -1.903  -1.077  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.693   0.365  -2.641  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.592   2.089   3.687  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.233   0.783   4.717  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.502   1.313   4.866  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.488  -2.098   4.426  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.782  -2.188   3.862  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.189  -2.063   2.677  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.879  -0.077   2.944  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.187   2.545  -2.298  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.610   2.377  -1.505  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.889   2.624  -0.792  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.310   2.035   0.924  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.228   0.910   2.544  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.128  -0.649   1.735  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.992   0.694   1.585  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.008  -0.925   2.468  0.00  0.00           H+0
HETATM  100  H   UNK     0     -10.835  -1.006  -0.112  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.530   0.939  -1.387  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.710   0.280  -2.396  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.543  -1.834  -2.446  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.968  -2.135  -0.842  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.643  -1.619  -3.046  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.828   0.092  -3.518  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.607  -0.820  -3.965  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.332   0.408  -2.743  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.196  -1.322  -0.931  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.675  -2.547  -2.191  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.085  -1.655  -2.289  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.474   5.342   1.198  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.161   4.033   2.458  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.195   5.081   1.782  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4   72   73                                             
CONECT    4    3    5   17   24                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   19   74                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   75                                                       
CONECT   10    8   11   65                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   76                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19    4                                             
CONECT   18   17   77                                                       
CONECT   19   17   20    6   78                                             
CONECT   20   19   21   22   79                                             
CONECT   21   20   80                                                       
CONECT   22   20   23   24   81                                             
CONECT   23   22   82                                                       
CONECT   24   22   25    4   83                                             
CONECT   25   24   84                                                       
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   62                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   85   86   87                                             
CONECT   33   30   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   88   89   90                                             
CONECT   36   33   37   42                                                  
CONECT   37   36   38   91                                                  
CONECT   38   37   39   50                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   92                                                       
CONECT   42   40   43   36                                                  
CONECT   43   42   44   29                                                  
CONECT   44   43   93                                                       
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   57                                             
CONECT   48   47   94                                                       
CONECT   49   47   50   51   95                                             
CONECT   50   49   38   96   97                                             
CONECT   51   49   52   53   98                                             
CONECT   52   51   99                                                       
CONECT   53   51   54   55  100                                             
CONECT   54   53  101                                                       
CONECT   55   53   56   57  102                                             
CONECT   56   55  103                                                       
CONECT   57   55   58   59   47                                             
CONECT   58   57  104                                                       
CONECT   59   57   60  105  106                                             
CONECT   60   59   61  107  108                                             
CONECT   61   60  109  110  111                                             
CONECT   62   28   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63  112  113  114                                             
CONECT   65   62   66   10                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    3                                                            
CONECT   74    6                                                            
CONECT   75    9                                                            
CONECT   76   13                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   41                                                            
CONECT   93   44                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   58                                                            
CONECT  105   59                                                            
CONECT  106   59                                                            
CONECT  107   60                                                            
CONECT  108   60                                                            
CONECT  109   61                                                            
CONECT  110   61                                                            
CONECT  111   61                                                            
CONECT  112   64                                                            
CONECT  113   64                                                            
CONECT  114   64                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  244    0
END

RDKit          3D

114122  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₅H₄₈O₂₁

Average Mass

924.8580 Da

Monoisotopic Mass

924.26881 Da

IUPAC Name

(2R,4S,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(19),11,13(18),15-tetraene-10,14,17-trione

Traditional Name

(2R,4S,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(19),11,13(18),15-tetraene-10,14,17-trione

CAS Registry Number

Not Available

SMILES

CCCC12O[C@@H]3[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@]2(O)C(=O)C1=C(O)C2=C(C(O)=C31)C(=O)C(OC)=C(C2=O)C1=C(O)C2=C(O)C3=C(C[C@@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@](O)(CCC)[C@]4(O)C3=O)C=C2C(OC)=C1OC

InChI Identifier

InChI=1S/C45H48O21/c1-6-8-42(60)40(58)32(54)24(46)14-11-12-10-13-16(25(47)15(12)38(56)44(14,42)61)26(48)20(37(65-5)34(13)63-3)19-27(49)17-18(30(52)36(19)64-4)28(50)21-22(29(17)51)39(57)45(62)23-31(53)33(55)41(59)43(45,9-7-2)66-35(21)23/h10,14,23-24,31-33,35,40-41,46-48,50-51,53-55,58-62H,6-9,11H2,1-5H3/t14-,23+,24+,31+,32-,33-,35+,40+,41+,42+,43?,44-,45-/m1/s1

InChI Key

SSVUTDACAKUVQH-HAYJQOOLSA-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
Microbispora	NPAtlas	12014442
Microbispora rosea	LOTUS Database	35616633
Microbispora rosea subsp. hibaria TP-A0121 blocked mutant	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.57	ALOGPS
logP	0.46	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	368.19 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	223.06 m³·mol⁻¹	ChemAxon
Polarizability	92.69 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020445

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cho SI, Fukazawa H, Honma Y, Kajiura T, Hori H, Igarashi Y, Furumai T, Oki T, Uehara Y: Effects of hibarimicins and hibarimicin-related compounds produced by Microbispora on v-Src kinase activity and growth and differentiation of human myeloid leukemia HL-60 cells. J Antibiot (Tokyo). 2002 Mar;55(3):270-8. doi: 10.7164/antibiotics.55.270. [PubMed:12014442 ]

Showing NP-Card for Hibarimicinone (NP0004167)

MOL for NP0004167 (Hibarimicinone)

3D MOL for NP0004167 (Hibarimicinone)

3D SDF for NP0004167 (Hibarimicinone)

3D-SDF for NP0004167 (Hibarimicinone)

PDB for NP0004167 (Hibarimicinone)

3D PDB for NP0004167 (Hibarimicinone)

SMILES for NP0004167 (Hibarimicinone)

INCHI for NP0004167 (Hibarimicinone)

Structure for NP0004167 (Hibarimicinone)

3D Structure for NP0004167 (Hibarimicinone)