NP-MRD: Showing NP-Card for munronoid A (NP0041047)

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Record Information

Version

2.0

Created at

2021-06-20 23:03:46 UTC

Updated at

2021-06-30 00:15:20 UTC

NP-MRD ID

NP0041047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

munronoid A

Provided By

JEOL Database JEOL Logo

Description

munronoid A is found in Munronia unifoliolata Oliv. munronoid A was first documented in 2012 (Ge, Y.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101033D          

 80 83  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
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   -1.4854    1.7880    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    3.4496    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.8945    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.6589   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.8883    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 20 21  1  0
 23 24  1  0
 12  3  1  0
 32 33  1  6
 21 35  1  0
 32 34  1  0
 35 36  1  0
 35 32  1  0
 21 22  1  1
  7 11  2  0
 19 20  1  0
 21 23  1  0
 19 14  1  0
 32 31  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 20  2  1  0
 15 16  1  0
 23 28  1  0
 16 17  1  0
  2  3  1  0
 16 18  2  0
 31 29  1  0
 24 25  1  0
 28 29  1  0
 25 26  1  0
  3  4  2  0
 25 27  2  0
  2  1  2  3
 36 37  1  0
  4  5  1  0
 37 38  2  0
 29 30  2  0
 37 39  1  0
  5  6  1  0
 39 40  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 14 53  1  1
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  6
 35 75  1  6
 23 63  1  6
 28 67  1  0
 28 68  1  0
  1 41  1  0
  1 42  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 36 76  1  0
 36 77  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 11 49  1  0
  9 48  1  0
  8 47  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
M  END


  Mrv1652306212101033D          

 80 83  0  0  0  0            999 V2000
   -2.0794   -0.9192    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.6252    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -0.8316    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.3716    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.7620    3.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2624   -1.1457    2.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3653   -2.0363    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -3.2158    3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.6640    4.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.8378    3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -1.8507    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.6551    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0237   -3.1507    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -1.3172    0.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9832   -2.3623   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0182   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.2338   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.8907   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -1.2281   -1.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1564   -0.2328   -0.8494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0795    1.3591   -1.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0110    1.9884   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.6009   -2.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    1.0583   -2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.6423   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    1.0082   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    2.5609   -4.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.0359   -3.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2782    1.6573   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.0839   -4.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.9575   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    3.2716   -2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1885    3.5666   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    4.5976   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    2.1046   -1.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7907    2.5291    0.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2630    2.7390    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    3.7400    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    1.6687    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.7988    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.8376   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.2609    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.2184    3.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.0776    4.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -1.5858    4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.1989    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -3.6887    4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -4.5068    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -1.0987    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -3.8038    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.4451    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -3.3807    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -0.3583    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -2.9485   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -3.6704   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -3.9592   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.0635   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -2.2298   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.5111   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    3.0741   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.6238   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.8075    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    2.6840   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    1.2857   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.3633   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -0.0776   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.0515   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.2458   -4.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    2.6430   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    4.1657   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    4.1234   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    5.3314   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    4.4770   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    5.0405   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.3156   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.7880    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    3.4496    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.8945    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.6589   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.8883    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 12  3  1  0  0  0  0
 32 33  1  6  0  0  0
 21 35  1  0  0  0  0
 32 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 32  1  0  0  0  0
 21 22  1  1  0  0  0
  7 11  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 19 14  1  0  0  0  0
 32 31  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  2  0  0  0  0
  8  7  1  0  0  0  0
 20  2  1  0  0  0  0
 15 16  1  0  0  0  0
 23 28  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 18  2  0  0  0  0
 31 29  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 25 27  2  0  0  0  0
  2  1  2  3  0  0  0
 36 37  1  0  0  0  0
  4  5  1  0  0  0  0
 37 38  2  0  0  0  0
 29 30  2  0  0  0  0
 37 39  1  0  0  0  0
  5  6  1  0  0  0  0
 39 40  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  6  0  0  0
 14 53  1  1  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  6  0  0  0
 35 75  1  6  0  0  0
 23 63  1  6  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 11 49  1  0  0  0  0
  9 48  1  0  0  0  0
  8 47  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C2=C([H])C([H])([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O9/c1-17-21-9-10-22(20-11-12-37-16-20)30(21,6)25(38-18(2)32)13-23(17)31(7)24(14-27(34)36-8)29(4,5)40-28(35)15-26(31)39-19(3)33/h9,11-12,16,22-26H,1,10,13-15H2,2-8H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1

> <INCHI_KEY>
PFSXEHMBIOIAMD-LUFVGXTESA-N

> <FORMULA>
C31H40O9

> <MOLECULAR_WEIGHT>
556.652

> <EXACT_MASS>
556.267232868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.33271967745424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3R,4R,5S)-4-[(1R,5S,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-5-(acetyloxy)-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
3.0859947960000014

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8775271846815884

> <JCHEM_POLAR_SURFACE_AREA>
118.34000000000002

> <JCHEM_REFRACTIVITY>
144.13250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3R,4R,5S)-4-[(1R,5S,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-(acetyloxy)-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -2.0794   -0.9192    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.6252    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -0.8316    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.3716    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.7620    3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -1.1457    2.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3653   -2.0363    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -3.2158    3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.6640    4.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.8378    3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -1.8507    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.6551    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0237   -3.1507    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -1.3172    0.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9832   -2.3623   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0182   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.2338   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.8907   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -1.2281   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -0.2328   -0.8494 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0795    1.3591   -1.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0110    1.9884   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    1.6009   -2.4941 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    1.0583   -2.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    1.6423   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    1.0082   -3.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    2.5609   -4.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.0359   -3.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.6573   -3.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948    1.0839   -4.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.9575   -3.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854    3.2716   -2.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1885    3.5666   -2.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    4.5976   -1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    2.1046   -1.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7907    2.5291    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    2.7390    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    3.7400    1.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    1.6687    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.7988    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.8376   -0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -1.2609    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750    0.2184    3.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    0.0776    4.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -1.5858    4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.1989    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -3.6887    4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -4.5068    4.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -1.0987    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -3.8038    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3156   -3.4451    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -3.3807    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -0.3583    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -2.9485   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -3.6704   -1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258   -3.9592   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4945   -1.0635   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -2.2298   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -0.5111   -1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    3.0741   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.6238   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    1.8075    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    2.6840   -2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    1.2857   -2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.3633   -3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353   -0.0776   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -0.0515   -3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181    1.2458   -4.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    2.6430   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584    4.1657   -3.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    4.1234   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    5.3314   -2.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    4.4770   -1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    5.0405   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    1.3156   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854    1.7880    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    3.4496    0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    0.8945    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8012    2.6589   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5998    1.8883    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 20 21  1  0
 23 24  1  0
 12  3  1  0
 32 33  1  6
 21 35  1  0
 32 34  1  0
 35 36  1  0
 35 32  1  0
 21 22  1  1
  7 11  2  0
 19 20  1  0
 21 23  1  0
 19 14  1  0
 32 31  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 20  2  1  0
 15 16  1  0
 23 28  1  0
 16 17  1  0
  2  3  1  0
 16 18  2  0
 31 29  1  0
 24 25  1  0
 28 29  1  0
 25 26  1  0
  3  4  2  0
 25 27  2  0
  2  1  2  3
 36 37  1  0
  4  5  1  0
 37 38  2  0
 29 30  2  0
 37 39  1  0
  5  6  1  0
 39 40  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  6
 14 53  1  1
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  6
 35 75  1  6
 23 63  1  6
 28 67  1  0
 28 68  1  0
  1 41  1  0
  1 42  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 36 76  1  0
 36 77  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 11 49  1  0
  9 48  1  0
  8 47  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.079  -0.919   0.632  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.776  -0.625   0.494  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.144  -0.832   1.589  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.044  -0.372   2.844  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.234  -0.762   3.663  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.262  -1.146   2.579  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.365  -2.036   3.067  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.282  -3.216   3.865  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.569  -3.664   4.046  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.447  -2.838   3.428  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.718  -1.851   2.851  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.404  -1.655   1.376  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.024  -3.151   1.484  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.055  -1.317   0.009  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.983  -2.362  -0.364  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.287  -2.018  -0.529  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.096  -3.234  -0.861  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.748  -0.891  -0.423  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.007  -1.228  -1.113  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.156  -0.233  -0.849  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.080   1.359  -1.105  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.011   1.988  -0.032  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.816   1.601  -2.494  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.159   1.058  -2.459  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.078   1.642  -3.279  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.420   1.008  -3.092  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.848   2.561  -4.053  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.077   1.036  -3.712  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.278   1.657  -3.809  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.295   1.084  -4.165  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.213   2.958  -3.443  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.685   3.272  -2.110  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.188   3.567  -2.291  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.996   4.598  -1.748  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.398   2.105  -1.056  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.791   2.529   0.394  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.263   2.739   0.659  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.713   3.740   1.200  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.996   1.669   0.258  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.399   1.799   0.494  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.774  -0.838  -0.199  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.494  -1.261   1.576  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.775   0.218   3.232  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.598   0.078   4.264  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.974  -1.586   4.335  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.740  -0.199   2.275  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.392  -3.689   4.257  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.004  -4.507   4.565  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.292  -1.099   2.325  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.897  -3.804   1.387  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.316  -3.445   0.701  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.545  -3.381   2.443  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.572  -0.358   0.070  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.145  -2.949  -0.984  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.742  -3.670  -1.798  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.026  -3.959  -0.047  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.494  -1.063  -2.076  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.570  -2.230  -1.247  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.899  -0.511  -1.613  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.070   3.074  -0.159  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.038   1.624  -0.097  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.680   1.808   0.991  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.939   2.684  -2.602  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.824   1.286  -2.117  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.099   1.363  -3.873  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.335  -0.078  -3.185  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.022  -0.052  -3.651  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.618   1.246  -4.641  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.761   2.643  -2.427  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.358   4.166  -3.194  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.615   4.123  -1.454  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.128   5.331  -2.553  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.084   4.477  -1.631  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.396   5.040  -0.831  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.102   1.316  -1.351  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.485   1.788   1.133  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.269   3.450   0.675  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.889   0.895   0.123  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.801   2.659  -0.051  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.600   1.888   1.565  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2   20    3    1                                                  
CONECT    3   12    2    4                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44   45                                             
CONECT    6    7   12    5   46                                             
CONECT    7    6   11    8                                                  
CONECT    8    9    7   47                                                  
CONECT    9   10    8   48                                                  
CONECT   10   11    9                                                       
CONECT   11    7   10   49                                                  
CONECT   12    6   13   14    3                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   15   19   53                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   54   55   56                                             
CONECT   18   16                                                            
CONECT   19   20   14   57   58                                             
CONECT   20   21   19    2   59                                             
CONECT   21   20   35   22   23                                             
CONECT   22   21   60   61   62                                             
CONECT   23   24   21   28   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   64   65   66                                             
CONECT   27   25                                                            
CONECT   28   23   29   67   68                                             
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32   29                                                       
CONECT   32   33   34   35   31                                             
CONECT   33   32   69   70   71                                             
CONECT   34   32   72   73   74                                             
CONECT   35   21   36   32   75                                             
CONECT   36   35   37   76   77                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   78   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -2.0794   -0.9192    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -0.6252    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -0.8316    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -0.3716    2.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.7620    3.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624   -1.1457    2.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3653   -2.0363    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -3.2158    3.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -3.6640    4.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468   -2.8378    3.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -1.8507    2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.6551    1.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0237   -3.1507    1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -1.3172    0.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9832   -2.3623   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.0182   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -3.2338   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -0.8907   -0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₉

Average Mass

556.6520 Da

Monoisotopic Mass

556.26723 Da

IUPAC Name

methyl 2-[(3R,4R,5S)-4-[(1R,5S,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-5-(acetyloxy)-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

Traditional Name

methyl [(3R,4R,5S)-4-[(1R,5S,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-5-(acetyloxy)-2,2,4-trimethyl-7-oxooxepan-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C2=C([H])C([H])([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C31H40O9/c1-17-21-9-10-22(20-11-12-37-16-20)30(21,6)25(38-18(2)32)13-23(17)31(7)24(14-27(34)36-8)29(4,5)40-28(35)15-26(31)39-19(3)33/h9,11-12,16,22-26H,1,10,13-15H2,2-8H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1

InChI Key

PFSXEHMBIOIAMD-LUFVGXTESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Munronia unifoliolata Oliv	JEOL database	Ge, Y.-H., et al, Tetrahedron 68, 566 (2012)

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	4.62	ALOGPS
logP	3.09	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.13 m³·mol⁻¹	ChemAxon
Polarizability	58.33 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

Not Available

References

General References

Ge, Y.-H., et al. (2012). Ge, Y.-H., et al, Tetrahedron 68, 566 (2012). Tetrahedron.

Showing NP-Card for munronoid A (NP0041047)

MOL for NP0041047 (munronoid A)

3D MOL for NP0041047 (munronoid A)

3D SDF for NP0041047 (munronoid A)

3D-SDF for NP0041047 (munronoid A)

PDB for NP0041047 (munronoid A)

3D PDB for NP0041047 (munronoid A)

SMILES for NP0041047 (munronoid A)

INCHI for NP0041047 (munronoid A)

Structure for NP0041047 (munronoid A)

3D Structure for NP0041047 (munronoid A)