NP-MRD: Showing NP-Card for Shearinine O (NP0019768)

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Record Information

Version

2.0

Created at

2021-01-06 05:17:31 UTC

Updated at

2021-07-15 17:31:51 UTC

NP-MRD ID

NP0019768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Shearinine O

Provided By

NPAtlas

Description

Shearinine O is found in Penicillium. Based on a literature review very few articles have been published on (2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]Hentriaconta-1(17),5,10,18(30),19,22(27),28-heptaen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107493D          

 88 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    2.0602    1.9175    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.1395   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.7191   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.2967   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.9318   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.0016   -3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.2072   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.7306    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.5541    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.8876    3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.0948    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -2.0255    3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -1.5632    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6691   -0.4072    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -3.1364    3.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -3.3950   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805   -1.2602   -2.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -1.9137   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.1011    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    0.2072    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.4335    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    3.0972   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720    3.6531   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647    2.6831    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473    1.8598    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5714    2.6276    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8327   -0.5292    3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    0.2550    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    1.2017    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 12 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  1
 28 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 19 39  1  0
  6 40  1  0
 40 41  1  1
 40 42  1  0
 40 43  1  0
 43  2  1  0
 16  5  1  0
 37 17  1  0
 16  8  1  0
 37 22  1  0
 14 10  2  0
 34 24  1  0
 39 11  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
  7 53  1  0
  9 54  1  0
 13 55  1  0
 15 56  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  1
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
 28 67  1  1
 30 68  1  0
 30 69  1  0
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 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 35 75  1  0
 36 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 41 83  1  0
 41 84  1  0
 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
M  END


  Mrv1652307042107493D          

 88 95  0  0  0  0            999 V2000
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   -7.2877   -1.2930    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0886   -2.5667    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -1.4795    1.0803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1951   -0.1891    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679    0.9117    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    2.1109    0.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7316    1.5662    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    2.1796   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.3756   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.6865   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5015   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.4899   -0.9216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.0071   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8908    0.1966    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    0.8088   -1.7137 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9818    2.1378   -1.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1930    2.8172   -1.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3597    1.8795   -1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1361    0.4961   -1.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1725   -0.3767   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    0.1323   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -0.7205    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9091   -2.0793    0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5999   -2.0119    2.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4480   -1.0835    2.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983   -1.4862    2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -3.2575    2.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -2.5769   -0.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.7931   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -2.3357   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -1.4599   -1.9613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7982   -0.1157   -1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6357   -0.3586    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    2.8335   -1.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2442    0.7179    1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9774    2.0560    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399    0.3888    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9759   -0.2388    1.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4485   -3.4309    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6782   -0.0369   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.5946   -3.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.3996   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.9175    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2073    0.0016   -3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.2072   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5882   -3.3950   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5590    3.0972   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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 40 43  1  0  0  0  0
 43  2  1  0  0  0  0
 16  5  1  0  0  0  0
 37 17  1  0  0  0  0
 16  8  1  0  0  0  0
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  7 52  1  0  0  0  0
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  9 54  1  0  0  0  0
 13 55  1  0  0  0  0
 15 56  1  0  0  0  0
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 35 75  1  0  0  0  0
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 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC2=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4(C5=C(C6=C(N5[H])C([H])=C5C(=C6[H])C([H])([H])C6=C5C([H])([H])C(OC6(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(O[H])C2=C([H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h10,13,16-17,20,31,38,40-41H,9,11-12,14-15,18H2,1-8H3/t20-,31-,35+,36+,37+/m0/s1

> <INCHI_KEY>
RQPYXDSIXUKREP-LQDUPRBQSA-N

> <FORMULA>
C37H45NO5

> <MOLECULAR_WEIGHT>
583.769

> <EXACT_MASS>
583.329773553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.74298353161409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),5,10,18,20(28),22(27),29-heptaen-9-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.845172268666666

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.438806296819529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065577509192616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1861438500195485

> <JCHEM_POLAR_SURFACE_AREA>
91.78

> <JCHEM_REFRACTIVITY>
170.18000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),5,10,18,20(28),22(27),29-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 95  0  0  0  0  0  0  0  0999 V2000
   -7.0770   -0.9960   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877   -1.2930    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0886   -2.5667    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8913   -1.4795    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.1891    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679    0.9117    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445    2.1109    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316    1.5662    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    2.1796   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199    1.3756   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.6865   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.5015   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.4899   -0.9216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.0071   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -0.5772   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    0.1966    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9818    2.1378   -1.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3112    0.3421   -3.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7626   -1.4599   -1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -0.1157   -1.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6357   -0.3586    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792    2.8335   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.7179    1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9774    2.0560    1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2399    0.3888    3.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3368   -1.5288   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.6597   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.0369   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    1.5946   -3.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.3996   -3.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    1.9175    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.1395   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.7191   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.2967   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.9318   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.0016   -3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.2072   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.7306    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.5541    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -0.8876    3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849   -0.0948    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9344   -2.0255    3.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6691   -0.4072    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5882   -3.3950   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8327   -0.5292    3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    0.2550    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    1.2017    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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  2  4  1  0
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 37 38  1  1
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 42 88  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      -7.077  -0.996  -1.011  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.288  -1.293   0.475  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.089  -2.567   0.545  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.891  -1.480   1.080  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.195  -0.189   0.856  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.868   0.912   1.139  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.045   2.111   0.860  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.732   1.566   0.355  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.574   2.180  -0.062  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.520   1.376  -0.479  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.252   1.687  -0.945  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.370   0.501  -1.212  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.476  -0.490  -0.922  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.638   0.007  -0.472  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.809  -0.577  -0.049  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.891   0.197   0.377  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.728   0.809  -1.714  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.646   0.979  -3.204  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.982   2.138  -1.001  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.193   2.817  -1.474  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.360   1.880  -1.155  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.136   0.496  -1.631  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.311   0.342  -3.004  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.173  -0.377  -0.981  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.292   0.132  -0.530  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.285  -0.721   0.095  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.483  -0.291   0.254  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.909  -2.079   0.543  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.600  -2.012   2.025  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.448  -1.083   2.326  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.798  -1.486   2.787  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.301  -3.257   2.551  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.865  -2.577  -0.234  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.907  -1.793  -0.848  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.764  -2.336  -1.307  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.763  -1.460  -1.961  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.798  -0.116  -1.264  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.636  -0.359   0.209  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.679   2.833  -1.260  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.244   0.718   1.654  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.977   2.056   1.502  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.240   0.389   3.142  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.976  -0.239   1.008  0.00  0.00           O+0
HETATM   44  H   UNK     0      -6.123  -1.382  -1.383  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.894  -1.447  -1.612  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.140   0.110  -1.198  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.449  -3.431   0.785  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.587  -2.808  -0.430  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.903  -2.518   1.305  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.939  -1.719   2.145  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.425  -2.322   0.545  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.833   2.607   1.815  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.507   2.774   0.104  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.501   3.254  -0.060  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.337  -1.529  -1.002  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.950  -1.660  -0.026  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.678  -0.037  -3.650  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.432   1.595  -3.636  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.651   1.400  -3.469  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.060   1.918   0.066  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.198   3.139  -2.518  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.366   3.719  -0.852  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.219   2.297  -1.746  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.593   1.932  -0.090  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.207   0.002  -3.231  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.511   1.207  -0.609  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.805  -2.731   0.369  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.468  -1.554   2.122  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.436  -0.888   3.439  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.585  -0.095   1.867  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.934  -2.026   3.746  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.731  -1.563   2.209  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.669  -0.407   3.073  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.202  -3.136   3.529  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.588  -3.395  -1.195  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.180  -1.260  -2.993  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.776  -1.914  -2.010  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.592  -0.101   0.557  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.384   0.207   0.761  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.752  -1.434   0.458  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.559   3.097  -2.310  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.472   3.653  -0.544  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.765   2.683   2.408  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.047   1.860   1.388  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.571   2.628   0.642  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.833  -0.529   3.363  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.205   0.255   3.525  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.687   1.202   3.747  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   43                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2    5   50   51                                             
CONECT    5    4    6   16                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   55                                                  
CONECT   14   13   15   10                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15    5    8                                                  
CONECT   17   12   18   19   37                                             
CONECT   18   17   57   58   59                                             
CONECT   19   17   20   39   60                                             
CONECT   20   19   21   61   62                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   24   37                                             
CONECT   23   22   65                                                       
CONECT   24   22   25   34                                                  
CONECT   25   24   26   66                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   67                                             
CONECT   29   28   30   31   32                                             
CONECT   30   29   68   69   70                                             
CONECT   31   29   71   72   73                                             
CONECT   32   29   74                                                       
CONECT   33   28   34                                                       
CONECT   34   33   35   24                                                  
CONECT   35   34   36   75                                                  
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   17   22                                             
CONECT   38   37   78   79   80                                             
CONECT   39   19   11   81   82                                             
CONECT   40    6   41   42   43                                             
CONECT   41   40   83   84   85                                             
CONECT   42   40   86   87   88                                             
CONECT   43   40    2                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    9                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  190    0
END

RDKit          3D

88 95  0  0  0  0  0  0  0  0999 V2000
   -7.0770   -0.9960   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877   -1.2930    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0886   -2.5667    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6792    2.8335   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442    0.7179    1.6543 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0602    1.9175    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979    3.1395   -2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.7191   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    2.2967   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5930    1.9318   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.0016   -3.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115    1.2072   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8051   -2.7306    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.5541    2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6872    1.2017    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  7 52  1  0
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  9 54  1  0
 13 55  1  0
 15 56  1  0
 18 57  1  0
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 18 59  1  0
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 23 65  1  0
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 38 80  1  0
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 41 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₄₅NO₅

Average Mass

583.7690 Da

Monoisotopic Mass

583.32977 Da

IUPAC Name

(2S,3R,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{20,28}.0^{22,27}]hentriaconta-1(17),5,10,18,20(28),22(27),29-heptaen-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1OC2=CC[C@]3(C)[C@]4(C)[C@H](CC5=C4NC4=CC6=C(CC7=C6CC(C)(C)OC7(C)C)C=C54)CC[C@@]3(O)C2=CC1=O

InChI Identifier

InChI=1S/C37H45NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h10,13,16-17,20,31,38,40-41H,9,11-12,14-15,18H2,1-8H3/t20-,31-,35+,36+,37+/m0/s1

InChI Key

RQPYXDSIXUKREP-LQDUPRBQSA-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
Penicillium	NPAtlas	31117519

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	5.8	ALOGPS
logP	4.85	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	170.18 m³·mol⁻¹	ChemAxon
Polarizability	69.74 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025257

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Shearinine O (NP0019768)

MOL for NP0019768 (Shearinine O)

3D MOL for NP0019768 (Shearinine O)

3D SDF for NP0019768 (Shearinine O)

3D-SDF for NP0019768 (Shearinine O)

PDB for NP0019768 (Shearinine O)

3D PDB for NP0019768 (Shearinine O)

SMILES for NP0019768 (Shearinine O)

INCHI for NP0019768 (Shearinine O)

Structure for NP0019768 (Shearinine O)

3D Structure for NP0019768 (Shearinine O)