NP-MRD: Showing NP-Card for 1-epi-paeciloketal B (NP0014886)

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Record Information

Version

2.0

Created at

2021-01-05 23:55:52 UTC

Updated at

2021-07-15 17:18:27 UTC

NP-MRD ID

NP0014886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-epi-paeciloketal B

Provided By

NPAtlas

Description

1-epi-paeciloketal B is found in Paecilomyces. Based on a literature review very few articles have been published on 1-[(2S,3'R)-7'-hydroxy-3'-methoxy-3'-octyl-3H,3'H-spiro[1-benzofuran-2,1'-[2]benzofuran]-4-yl]nonan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

 84 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    6.2626   -0.3833   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    1.2636   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    0.1950   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    0.0483   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878   -1.9532   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -2.3335   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -1.9427   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -1.7308   -4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -4.2290   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -4.0721   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581   -3.9492   -4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.0240   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    5.3483    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.2822   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    1.0691    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -0.3735    4.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.9298    4.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.6946    4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 30  1  1
 30 31  1  0
 21 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 16 11  1  0
 38 18  1  0
 19 15  1  0
 38 32  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 17 59  1  0
 17 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
M  END


  Mrv1652307042107083D          

 84 87  0  0  0  0            999 V2000
   -6.2493   -1.6968   -4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -2.2436   -3.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4004   -1.8411   -1.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1554   -2.3494   -1.2753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1093   -1.9945    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1319   -0.5208    0.3692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0654   -0.1167    1.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8330   -0.5942    2.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0700    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.7585    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    1.1902    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.9885    3.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    3.1910    3.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    3.5992    3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247    2.7824    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.5919    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    0.9878    0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4222    1.6577    1.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0056    2.9494    1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.7753    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.1675    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6181    1.8269   -0.3888 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6246    0.3364   -0.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7279   -0.1135   -1.5313 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0915    0.2132   -1.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1310   -0.2577   -2.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0636   -1.7534   -2.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1254   -2.2202   -3.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0302   -3.7187   -3.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    3.4925    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    4.2761   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    1.2963    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.8193    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.0241    3.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.3038    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.1894    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.1224    3.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.9897    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -2.4732   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.8482   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5548   -1.3856   -5.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662   -1.8577   -3.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -3.3481   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -0.7678   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744   -2.3763   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -1.9128   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -3.4688   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -2.4748    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -2.4653    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -0.0337   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -0.1394   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    0.9993    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805   -0.4772    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -0.2617    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.7099    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.7152    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    3.7893    4.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    4.5384    3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.2938   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.1107    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.2408   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.3597   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    0.0760   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.2187    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    0.2458   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -1.2367   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.3833   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    1.2636   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    0.1950   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    0.0483   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878   -1.9532   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -2.3335   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -1.9427   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -1.7308   -4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -4.2290   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -4.0721   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581   -3.9492   -4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.0240   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    5.3483    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.2822   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    1.0691    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -0.3735    4.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.9298    4.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.6946    4.2995 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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 16 11  1  0  0  0  0
 38 18  1  0  0  0  0
 19 15  1  0  0  0  0
 38 32  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
 12 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 37 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])[C@](OC([H])([H])[H])(O[C@]21OC2=C(C(=C([H])C([H])=C2[H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O5/c1-4-6-8-10-12-14-20-28(34)25-18-16-22-30-26(25)24-33(37-30)31-27(19-17-21-29(31)35)32(36-3,38-33)23-15-13-11-9-7-5-2/h16-19,21-22,35H,4-15,20,23-24H2,1-3H3/t32-,33+/m1/s1

> <INCHI_KEY>
YJXIKBMODFDOQS-SAIUNTKASA-N

> <FORMULA>
C33H46O5

> <MOLECULAR_WEIGHT>
522.726

> <EXACT_MASS>
522.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.66702302900294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S,3'R)-7'-hydroxy-3'-methoxy-3'-octyl-3H,3'H-spiro[1-benzofuran-2,1'-[2]benzofuran]-4-yl]nonan-1-one

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
10.068951981000001

> <ALOGPS_LOGS>
-7.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.980560331648604

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.499109439885565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.10098229018588

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
152.4914

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,3'R)-7'-hydroxy-3'-methoxy-3'-octyl-3H-spiro[1-benzofuran-2,1'-[2]benzofuran]-4-yl]nonan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -6.2493   -1.6968   -4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4164   -2.2436   -3.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -1.8411   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -2.3494   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -1.9945    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1319   -0.5208    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0654   -0.1167    1.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330   -0.5942    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5880   -0.0700    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.7585    1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    1.1902    2.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.9885    3.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    3.1910    3.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0056    2.9494    1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4702    2.1675    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4577    3.4925    0.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5593    1.2963    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.8193    2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213    0.0241    3.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -0.3038    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.1894    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.1224    3.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    0.9897    2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -2.4732   -4.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8027   -0.8482   -3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5548   -1.3856   -5.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3662   -1.8577   -3.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -3.3481   -3.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -0.7678   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744   -2.3763   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -1.9128   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -3.4688   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839   -2.4748    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0251   -2.4653    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -0.0337   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1233   -0.1394   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0771    0.9993    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805   -0.4772    2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -0.2617    3.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220   -1.7099    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    1.7152    3.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    3.7893    4.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    4.5384    3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.2938   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.1107    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439    2.2408   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.3597   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    0.0760   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462   -0.2187    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    0.2458   -2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -1.2367   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.3833   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    1.2636   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606    0.1950   -3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1616    0.0483   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878   -1.9532   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -2.3335   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -1.9427   -2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079   -1.7308   -4.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6839   -4.2290   -2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -4.0721   -3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581   -3.9492   -4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.0240   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503    5.3483    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    4.2822   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    1.0691    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998   -0.3735    4.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.9298    4.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.6946    4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
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 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
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 28 29  1  0
 21 30  1  1
 30 31  1  0
 21 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 16 11  1  0
 38 18  1  0
 19 15  1  0
 38 32  1  0
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 34 82  1  0
 35 83  1  0
 37 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.249  -1.697  -4.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.416  -2.244  -3.405  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.400  -1.841  -1.931  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.155  -2.349  -1.275  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.109  -1.994   0.180  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.132  -0.521   0.369  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.065  -0.117   1.832  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.833  -0.594   2.528  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.588  -0.070   1.917  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.063  -0.759   1.011  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.023   1.190   2.369  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.650   1.988   3.294  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.054   3.191   3.675  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.852   3.599   3.147  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.225   2.782   2.210  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.790   1.592   1.817  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.886   0.988   0.835  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.422   1.658   1.091  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.006   2.949   1.517  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.248   1.775   0.007  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.470   2.167   0.554  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.618   1.827  -0.389  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.625   0.336  -0.612  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.728  -0.114  -1.531  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.091   0.213  -1.045  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.131  -0.258  -2.020  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.064  -1.753  -2.227  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.125  -2.220  -3.204  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.030  -3.719  -3.389  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.458   3.493   0.920  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.207   4.276  -0.197  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.559   1.296   1.788  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.598   0.819   2.555  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.321   0.024   3.647  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.009  -0.304   3.987  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.014   0.189   3.202  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.288  -0.122   3.520  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.252   0.990   2.098  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.438  -2.473  -4.180  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.803  -0.848  -3.575  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.555  -1.386  -5.163  0.00  0.00           H+0
HETATM   42  H   UNK     0      -8.366  -1.858  -3.855  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.370  -3.348  -3.427  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.585  -0.768  -1.814  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.274  -2.376  -1.467  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.271  -1.913  -1.833  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.070  -3.469  -1.414  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.184  -2.475   0.584  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.025  -2.465   0.635  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.359  -0.034  -0.243  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.123  -0.139  -0.021  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.077   0.999   1.880  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.981  -0.477   2.342  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.854  -0.262   3.584  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.822  -1.710   2.589  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.596   1.715   3.736  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.595   3.789   4.415  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.410   4.538   3.459  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.239   1.294  -0.185  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.837  -0.111   0.846  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.544   2.241  -0.003  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.388   2.360  -1.352  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.661   0.076  -1.115  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.646  -0.219   0.341  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.595   0.246  -2.569  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.626  -1.237  -1.583  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.263  -0.383  -0.098  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.229   1.264  -0.737  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.961   0.195  -3.040  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.162   0.048  -1.689  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.088  -1.953  -2.762  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.043  -2.333  -1.302  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.130  -1.943  -2.779  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.008  -1.731  -4.170  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.684  -4.229  -2.467  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.042  -4.072  -3.685  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.358  -3.949  -4.258  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.220   4.024  -0.685  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.050   5.348   0.153  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.027   4.282  -0.933  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.604   1.069   2.298  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.100  -0.374   4.280  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.789  -0.930   4.846  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.567  -0.695   4.300  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   54   55                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   56                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15   58                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   11                                                  
CONECT   17   16   18   59   60                                             
CONECT   18   17   19   20   38                                             
CONECT   19   18   15                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   30   32                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   28   75   76   77                                             
CONECT   30   21   31                                                       
CONECT   31   30   78   79   80                                             
CONECT   32   21   33   38                                                  
CONECT   33   32   34   81                                                  
CONECT   34   33   35   82                                                  
CONECT   35   34   36   83                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   84                                                       
CONECT   38   36   18   32                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
   -6.2493   -1.6968   -4.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₅

Average Mass

522.7260 Da

Monoisotopic Mass

522.33452 Da

IUPAC Name

1-[(2S,3'R)-7'-hydroxy-3'-methoxy-3'-octyl-3H,3'H-spiro[1-benzofuran-2,1'-[2]benzofuran]-4-yl]nonan-1-one

Traditional Name

1-[(2S,3'R)-7'-hydroxy-3'-methoxy-3'-octyl-3H-spiro[1-benzofuran-2,1'-[2]benzofuran]-4-yl]nonan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(=O)C1=C2C[C@]3(OC2=CC=C1)O[C@@](CCCCCCCC)(OC)C1=CC=CC(O)=C31

InChI Identifier

InChI=1S/C33H46O5/c1-4-6-8-10-12-14-20-28(34)25-18-16-22-30-26(25)24-33(37-30)31-27(19-17-21-29(31)35)32(36-3,38-33)23-15-13-11-9-7-5-2/h16-19,21-22,35H,4-15,20,23-24H2,1-3H3/t32-,33+/m1/s1

InChI Key

YJXIKBMODFDOQS-SAIUNTKASA-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
Paecilomyces	NPAtlas	26562481

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	8.11	ALOGPS
logP	10.07	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	152.49 m³·mol⁻¹	ChemAxon
Polarizability	62.67 Å³	ChemAxon
Number of Rings	4	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

NPA011219

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

44210826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-epi-paeciloketal B (NP0014886)

MOL for NP0014886 (1-epi-paeciloketal B)

3D MOL for NP0014886 (1-epi-paeciloketal B)

3D SDF for NP0014886 (1-epi-paeciloketal B)

3D-SDF for NP0014886 (1-epi-paeciloketal B)

PDB for NP0014886 (1-epi-paeciloketal B)

3D PDB for NP0014886 (1-epi-paeciloketal B)

SMILES for NP0014886 (1-epi-paeciloketal B)

INCHI for NP0014886 (1-epi-paeciloketal B)

Structure for NP0014886 (1-epi-paeciloketal B)

3D Structure for NP0014886 (1-epi-paeciloketal B)