NP-MRD: Showing NP-Card for Iso-16-deethylindanomycin (NP0011746)

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Record Information

Version

2.0

Created at

2021-01-05 21:20:30 UTC

Updated at

2021-07-15 17:09:48 UTC

NP-MRD ID

NP0011746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iso-16-deethylindanomycin

Provided By

NPAtlas

Description

Iso-16-deethylindanomycin is found in Streptomyces. Iso-16-deethylindanomycin was first documented in 2013 (PMID: 23639115). Based on a literature review very few articles have been published on (2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116583D          

 73 76  0  0  0  0            999 V2000
   -0.4041   -3.4437    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.2754    1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1532   -2.1040    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -0.9661    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.6007    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.6333    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.9840    2.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1238    2.0752    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    3.2555    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    3.6025    2.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6877    4.9844    1.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6616   -1.2836   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0857    1.5221   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.7255    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0707   -2.7386   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2626   -5.4593   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15  7  1  0  0  0  0
 22 18  1  0  0  0  0
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  1 35  1  0  0  0  0
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  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  4 40  1  0  0  0  0
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 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -0.4041   -3.4437    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.2754    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  1
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  1
 25 60  1  1
 26 61  1  6
 27 62  1  0
 27 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  6
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END


  Mrv1652306242116583D          

 73 76  0  0  0  0            999 V2000
   -0.4041   -3.4437    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.2754    1.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1532   -2.1040    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -0.9661    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.6007    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.6333    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.9840    2.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1238    2.0752    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    3.2555    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    3.6025    2.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6877    4.9844    1.5223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4142    4.8477    0.1822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4736    3.3423   -0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4161    2.8009    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    1.3576    1.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8974    0.4210    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.3221    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    0.1987   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.8432   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.7944   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    0.2566   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8219   -1.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -2.2200    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7237   -1.0100   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.0376   -0.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377    0.3471   -1.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1641    1.2891   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.4564   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -0.5097   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    1.6556   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -2.0515   -2.0456 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0130   -2.8761   -2.2534 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3459   -3.2823   -0.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9095   -4.6150   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -2.9196    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -3.4880    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -4.5473    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -3.5409    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.2145    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.1600    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.2393    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.3686    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.0944    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.7929    3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.9612    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    3.3458    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    5.6531    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    5.3739    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    5.2534    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    5.3812   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.9939    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    3.1403   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    3.0573    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.3955    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.5726   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.4751   -3.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.5760   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.6738   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -2.4190    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -1.2836   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6368   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5221   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.7255    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    2.1990   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    1.9340   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -2.7386   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -1.5674   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -2.2285   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -3.7446   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.4844   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -5.4593   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -4.7598   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -4.6146    0.5325 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15  7  1  0  0  0  0
 22 18  1  0  0  0  0
 33 23  1  0  0  0  0
 14 10  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  1  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  1  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  6  0  0  0
 15 54  1  1  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  1  0  0  0
 25 60  1  1  0  0  0
 26 61  1  6  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  6  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]2([H])C([H])=C([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2([H])C(=O)C2=C([H])C([H])=C([H])N2[H])\C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19-,21-,22+,23+,25+,26+,28-/m1/s1

> <INCHI_KEY>
HSZFOQSMGNAIJM-BTBOFAPCSA-N

> <FORMULA>
C29H39NO4

> <MOLECULAR_WEIGHT>
465.634

> <EXACT_MASS>
465.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.039849044911335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.821831234666666

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.974683599479913

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.700282359221767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2030841748443635

> <JCHEM_POLAR_SURFACE_AREA>
79.39

> <JCHEM_REFRACTIVITY>
137.21910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -0.4041   -3.4437    2.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663   -3.2754    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532   -2.1040    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -0.9661    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -0.6007    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.6333    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.9840    2.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1238    2.0752    3.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    3.2555    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    3.6025    2.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6877    4.9844    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    4.8477    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    3.3423   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    2.8009    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    1.3576    1.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8974    0.4210    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.3221    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    0.1987   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813   -0.8432   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -0.7944   -3.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    0.2566   -2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.8219   -1.6263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -2.2200    0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7237   -1.0100   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -1.0376   -0.9367 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4377    0.3471   -1.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1641    1.2891   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.4564   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   -0.5097   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242    1.6556   -2.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -2.0515   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.8761   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -3.2823   -0.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9095   -4.6150   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -2.9196    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -3.4880    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -4.5473    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -3.5409    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.2145    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.1600    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.2393    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.3686    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.0944    2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.7929    3.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    3.9612    3.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7571    3.3458    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    5.6531    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    5.3739    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    5.2534    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    5.3812   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.9939    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    3.1403   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057    3.0573    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.3955    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -1.5726   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.4751   -3.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.5760   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.6738   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -2.4190    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -1.2836   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6368   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5221   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.7255    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    2.1990   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    1.9340   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -2.7386   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -1.5674   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -2.2285   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -3.7446   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.4844   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -5.4593   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -4.7598   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -4.6146    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15  7  1  0
 22 18  1  0
 33 23  1  0
 14 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 11 48  1  0
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 14 53  1  6
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 23 59  1  1
 25 60  1  1
 26 61  1  6
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 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  6
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.404  -3.444   2.410  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.766  -3.275   1.570  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.153  -2.104   0.862  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.531  -0.966   0.834  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.673  -0.601   1.491  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.179   0.633   1.344  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.422   0.984   2.035  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.124   2.075   3.042  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.708   3.256   3.058  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.722   3.603   2.068  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.688   4.984   1.522  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.414   4.848   0.182  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.474   3.342  -0.108  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.416   2.801   0.788  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.598   1.358   1.196  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.897   0.421   0.148  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.942  -0.322   0.349  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.183   0.199  -1.083  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.481  -0.843  -1.976  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.595  -0.794  -3.023  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.764   0.257  -2.784  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.143   0.822  -1.626  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.468  -2.220   0.040  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.724  -1.010  -0.580  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.075  -1.038  -0.937  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.438   0.347  -1.424  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.164   1.289  -0.242  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.897   0.456  -1.692  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.686  -0.510  -1.521  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.424   1.656  -2.144  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.259  -2.051  -2.046  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.013  -2.876  -2.253  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.346  -3.282  -0.987  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.910  -4.615  -0.551  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.434  -2.920   3.389  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.398  -3.488   1.887  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.353  -4.547   2.783  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.670  -3.541   2.249  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.799  -4.215   0.890  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.999  -0.160   0.212  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.230  -1.239   2.111  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.640   1.369   0.729  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.749   0.094   2.639  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.355   1.793   3.783  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.393   3.961   3.853  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.757   3.346   2.378  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.276   5.653   2.184  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.668   5.374   1.391  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.441   5.253   0.287  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.854   5.381  -0.626  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.462   2.994   0.270  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.341   3.140  -1.181  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.406   3.057   0.455  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.484   1.395   1.921  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.275  -1.573  -1.870  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.567  -1.475  -3.882  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.933   0.576  -3.431  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.634   1.674  -1.276  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.263  -2.419   0.770  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.662  -1.284  -0.043  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.822   0.637  -2.295  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.086   1.522  -0.179  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.450   0.726   0.662  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.792   2.199  -0.313  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.327   1.934  -1.751  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.071  -2.739  -1.737  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.573  -1.567  -2.985  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.301  -2.228  -2.833  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.242  -3.745  -2.901  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.257  -3.484  -1.198  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.263  -5.459  -0.828  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.875  -4.760  -1.079  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.172  -4.615   0.533  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   23                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8   15   43                                             
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   14   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   13   15   10   53                                             
CONECT   15   14   16    7   54                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   18   58                                                  
CONECT   23    3   24   33   59                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   31   60                                             
CONECT   26   25   27   28   61                                             
CONECT   27   26   62   63   64                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   65                                                       
CONECT   31   25   32   66   67                                             
CONECT   32   31   33   68   69                                             
CONECT   33   32   34   23   70                                             
CONECT   34   33   71   72   73                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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    0.7663   -3.2754    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1786    0.6333    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.9840    2.0346 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7082    3.2555    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218    3.6025    2.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6877    4.9844    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4142    4.8477    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    3.3423   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    2.8009    0.7879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5981    1.3576    1.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7237   -1.0100   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6858   -0.5097   -1.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2586   -2.0515   -2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.8761   -2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -3.2823   -0.9866 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9095   -4.6150   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -2.9196    3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -3.4880    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6702   -3.5409    2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.2145    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.1600    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -1.2393    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    1.3686    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7571    3.3458    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756    5.6531    2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    5.3739    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2750   -1.5726   -1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.4751   -3.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    0.5760   -3.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335    1.6738   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -2.4190    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -1.2836   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    0.6368   -2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5221   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    0.7255    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    2.1990   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    1.9340   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0707   -2.7386   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -1.5674   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -2.2285   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422   -3.7446   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573   -3.4844   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -5.4593   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -4.7598   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -4.6146    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 15  7  1  0
 22 18  1  0
 33 23  1  0
 14 10  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  1
  8 44  1  0
  9 45  1  0
 10 46  1  1
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  6
 15 54  1  1
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  1
 25 60  1  1
 26 61  1  6
 27 62  1  0
 27 63  1  0
 27 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  6
 34 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3AS,4R,5R,7ar)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoate	Generator

Chemical Formula

C₂₉H₃₉NO₄

Average Mass

465.6340 Da

Monoisotopic Mass

465.28791 Da

IUPAC Name

(2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

Traditional Name

(2R)-2-[(2S,5R,6R)-6-[(3E,5E)-6-[(3aS,4R,5R,7aR)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC\C(=C/C=C/[C@H]1C=C[C@H]2CCC[C@@H]2[C@H]1C(=O)C1=CC=CN1)[C@@H]1O[C@@H](CC[C@H]1C)[C@@H](C)C(O)=O

InChI Identifier

InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19-,21-,22+,23+,25+,26+,28-/m1/s1

InChI Key

HSZFOQSMGNAIJM-BTBOFAPCSA-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
Streptomyces	NPAtlas	23639115

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	5.68	ALOGPS
logP	5.82	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.39 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.22 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004333

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584291

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lian XY, Zhang Z: Indanomycin-related antibiotics from marine Streptomyces antibioticus PTZ0016. Nat Prod Res. 2013;27(23):2161-7. doi: 10.1080/14786419.2013.793688. Epub 2013 May 2. [PubMed:23639115 ]

Showing NP-Card for Iso-16-deethylindanomycin (NP0011746)

MOL for NP0011746 (Iso-16-deethylindanomycin)

3D MOL for NP0011746 (Iso-16-deethylindanomycin)

3D SDF for NP0011746 (Iso-16-deethylindanomycin)

3D-SDF for NP0011746 (Iso-16-deethylindanomycin)

PDB for NP0011746 (Iso-16-deethylindanomycin)

3D PDB for NP0011746 (Iso-16-deethylindanomycin)

SMILES for NP0011746 (Iso-16-deethylindanomycin)

INCHI for NP0011746 (Iso-16-deethylindanomycin)

Structure for NP0011746 (Iso-16-deethylindanomycin)

3D Structure for NP0011746 (Iso-16-deethylindanomycin)