NP-MRD: Showing NP-Card for Trichobamide A (NP0019118)

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Record Information

Version

2.0

Created at

2021-01-06 04:42:56 UTC

Updated at

2021-07-15 17:30:06 UTC

NP-MRD ID

NP0019118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichobamide A

Provided By

NPAtlas

Description

Trichobamide A is found in Trichobotrys and Trichobotrys effusa. Trichobamide A was first documented in 2019 (PMID: 30644459). Based on a literature review very few articles have been published on Trichobamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

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M  END

     RDKit          3D

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   -6.9696    0.3433   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.6124   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.5824   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    1.0418   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.2769   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.1183   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -1.2684   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.9570   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.3240   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.8951   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.9757   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.9024   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 16 35  1  6
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
  9  3  1  0
 41 12  1  0
 33  7  1  0
 25  8  1  0
 33 26  1  0
 41 16  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  6
  8 51  1  6
  9 52  1  1
 12 53  1  6
 15 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  1
 26 62  1  1
 27 63  1  6
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  6
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 36 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  6
M  END


  Mrv1652307042107433D          

 82 88  0  0  0  0            999 V2000
   -0.9877    3.6258    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.8482    2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    2.1585    1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032    2.6468   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.9317   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    2.6524   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.4805   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2519   -0.1360    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5083    0.6915    1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9107    0.2795    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.3463    2.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.4425    0.8577 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3213    0.1153    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.8291    2.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -1.1533    1.4196 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -1.2096   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5276   -2.6308   -0.5566 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0682   -3.0217   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.8766   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -2.7229   -1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.7236    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.9066    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -3.0649    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -2.4689    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.0787    1.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5115   -0.5804    0.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6680   -1.5033    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6770   -1.7565    2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.7239    0.7010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8743   -0.0801   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0333    0.9043   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.7287   -0.9252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4399   -0.1486   -0.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5279   -1.3016   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -0.5980   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    0.4110   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    0.6272   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    1.6053   -2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.5149   -3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.7090   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3186   -0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2986    4.1166    3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    3.8034    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.6616    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.4706    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    3.7599   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    3.1354   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.0445   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    3.5376   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.1412   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.7862   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.5411    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.5718    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.8994    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -2.5183   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -3.3624   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -2.9028   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -2.6332   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.0173    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.2665    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.0527    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.3695    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.4561    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.6242    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.0500    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -2.7795    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -1.4585    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    0.0245    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.8195   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    1.4318    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.3433   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.6124   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.5824   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    1.0418   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.2769   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.1183   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -1.2684   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.9570   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.3240   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.8951   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.9757   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.9024   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  1  0  0  0  0
  9  3  1  0  0  0  0
 41 12  1  0  0  0  0
 33  7  1  0  0  0  0
 25  8  1  0  0  0  0
 33 26  1  0  0  0  0
 41 16  1  0  0  0  0
 23 18  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  6  0  0  0
  8 51  1  6  0  0  0
  9 52  1  1  0  0  0
 12 53  1  6  0  0  0
 15 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 61  1  1  0  0  0
 26 62  1  1  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  6  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 41 82  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0019118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([H])[C@]3([H])[C@]([H])(OC4=C([H])C([H])=C(C([H])=C4[H])C([H])([H])[C@@]45OC([H])=C(C(=O)C([H])([H])[H])[C@]4([H])[C@]([H])(C(=O)N5[H])C(=O)[C@@]13[H])[C@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H41NO5/c1-7-22-13-19(4)28-26-25(22)31(38)27-30-24(20(5)37)16-40-35(30,36-33(27)39)15-21-8-10-23(11-9-21)41-32(26)29-18(3)12-17(2)14-34(28,29)6/h7-11,13,16-18,22,25-30,32H,1,12,14-15H2,2-6H3,(H,36,39)/t17-,18+,22-,25+,26-,27+,28+,29+,30-,32+,34+,35-/m1/s1

> <INCHI_KEY>
UMGIXANYJQSEDL-SFXIMHOWSA-N

> <FORMULA>
C35H41NO5

> <MOLECULAR_WEIGHT>
555.715

> <EXACT_MASS>
555.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.42262418072822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.2^{3,6}.1^{8,15}.0^{1,22}.0^{9,14}.0^{19,28}]triaconta-3,5,16,23,29-pentaene-20,27-dione

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.317137369999997

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.51773421009215

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.585076463530976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.204475440968239

> <JCHEM_POLAR_SURFACE_AREA>
81.70000000000002

> <JCHEM_REFRACTIVITY>
157.38320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.2^{3,6}.1^{8,15}.0^{1,22}.0^{9,14}.0^{19,28}]triaconta-3,5,16,23,29-pentaene-20,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -0.9877    3.6258    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.8482    2.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    2.1585    1.0533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032    2.6468   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255    1.9317   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562    2.6524   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    0.4805   -0.7979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2519   -0.1360    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5083    0.6915    1.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9107    0.2795    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.3463    2.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    0.4425    0.8577 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3213    0.1153    1.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.8291    2.7840 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7683   -1.2096   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5276   -2.6308   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682   -3.0217   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.8766   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2759   -2.9066    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -3.0649    0.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -2.4689    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -1.0787    1.0431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5115   -0.5804    0.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6680   -1.5033    1.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6770   -1.7565    2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263   -0.7239    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743   -0.0801   -0.6377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0333    0.9043   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.7287   -0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399   -0.1486   -0.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5279   -1.3016   -1.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676   -0.5980   -0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    0.4110   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687    0.6272   -1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    1.6053   -2.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.5149   -3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.7090   -1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.3186   -0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2986    4.1166    3.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    3.8034    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6640    2.6616    3.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.4706    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791    3.7599   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    3.1354   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    2.0445   -2.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    3.5376   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.1412   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -0.7862   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    0.5411    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615    1.5718    0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -1.8994    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -2.5183   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1698   -3.3624   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -2.9028   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -2.6332   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.0173    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -3.2665    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.0527    2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    0.3695    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -2.4561    0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.6242    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -1.0500    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -2.7795    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -1.4585    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    0.0245    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658   -0.8195   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1107    1.4318    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696    0.3433   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996    1.6124   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    1.5824   -0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    1.0418   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -2.2769   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -1.1183   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -1.2684   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.9570   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    3.3240   -3.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.8951   -3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.9757   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.9024   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  6
 16 35  1  6
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
  9  3  1  0
 41 12  1  0
 33  7  1  0
 25  8  1  0
 33 26  1  0
 41 16  1  0
 23 18  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  6
  8 51  1  6
  9 52  1  1
 12 53  1  6
 15 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 20 58  1  0
 22 59  1  0
 23 60  1  0
 25 61  1  1
 26 62  1  1
 27 63  1  6
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  6
 31 70  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 34 75  1  0
 34 76  1  0
 34 77  1  0
 36 78  1  0
 39 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  6
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      -0.988   3.626   2.394  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.060   2.848   2.333  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.498   2.159   1.053  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.303   2.647  -0.067  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.026   1.932  -0.910  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.756   2.652  -1.977  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.091   0.481  -0.798  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.252  -0.136   0.254  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.508   0.692   1.190  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.911   0.280   1.512  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.977  -0.346   2.616  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.182   0.443   0.858  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.321   0.115   1.833  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.721   0.829   2.784  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.807  -1.153   1.420  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.768  -1.210  -0.028  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.528  -2.631  -0.557  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.068  -3.022  -0.316  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.198  -2.877  -1.353  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.804  -2.723  -1.025  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.374  -2.724   0.264  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.276  -2.907   1.249  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.686  -3.065   0.989  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.049  -2.469   0.581  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.192  -1.079   1.043  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.511  -0.580   0.740  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.668  -1.503   1.030  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.677  -1.757   2.527  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.926  -0.724   0.701  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.874  -0.080  -0.638  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.033   0.904  -0.751  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.630   0.729  -0.925  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.440  -0.149  -0.693  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.528  -1.302  -1.681  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.868  -0.598  -0.607  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.455   0.411  -1.450  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.169   0.627  -1.353  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.356   1.605  -2.077  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.993   2.515  -3.059  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.125   1.709  -1.899  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.617  -0.319  -0.326  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.299   4.117   3.307  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.589   3.803   1.507  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.664   2.662   3.208  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.593   2.471   0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.279   3.760  -0.196  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.689   3.135  -1.665  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.849   2.045  -2.926  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.137   3.538  -2.361  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.718   0.141  -1.840  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.485  -0.786  -0.321  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.076   0.541   2.205  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.361   1.572   0.659  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.135  -1.899   2.037  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.902  -2.518  -1.566  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.170  -3.362  -0.107  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.306  -2.903  -2.471  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.226  -2.633  -1.971  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.149  -3.017   2.362  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.199  -3.267   1.978  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.902  -1.053   2.125  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.778   0.370   1.309  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.666  -2.456   0.521  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.668  -1.624   2.980  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.346  -1.050   3.070  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.054  -2.780   2.776  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.752  -1.458   0.692  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.173   0.025   1.482  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.066  -0.820  -1.460  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.111   1.432   0.221  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.970   0.343  -1.012  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.800   1.612  -1.575  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.676   1.582  -0.204  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.754   1.042  -1.988  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.676  -2.277  -1.232  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.368  -1.118  -2.397  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.621  -1.268  -2.373  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.152   0.957  -2.119  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.292   3.324  -3.343  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.325   1.895  -3.914  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.916   2.976  -2.607  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.816  -0.902  -0.801  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4    9   45                                             
CONECT    4    3    5   46                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   47   48   49                                             
CONECT    7    5    8   33   50                                             
CONECT    8    7    9   25   51                                             
CONECT    9    8   10    3   52                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   41   53                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   54                                                  
CONECT   16   15   17   35   41                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   57                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   59                                                  
CONECT   23   22   18   60                                                  
CONECT   24   21   25                                                       
CONECT   25   24   26    8   61                                             
CONECT   26   25   27   33   62                                             
CONECT   27   26   28   29   63                                             
CONECT   28   27   64   65   66                                             
CONECT   29   27   30   67   68                                             
CONECT   30   29   31   32   69                                             
CONECT   31   30   70   71   72                                             
CONECT   32   30   33   73   74                                             
CONECT   33   32   34    7   26                                             
CONECT   34   33   75   76   77                                             
CONECT   35   16   36                                                       
CONECT   36   35   37   78                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   79   80   81                                             
CONECT   40   38                                                            
CONECT   41   37   12   16   82                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
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 41 82  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₄₁NO₅

Average Mass

555.7150 Da

Monoisotopic Mass

555.29847 Da

IUPAC Name

(1R,8S,9R,10S,12R,14S,15R,18R,19S,21S,22S,28S)-23-acetyl-18-ethenyl-10,12,14,16-tetramethyl-7,25-dioxa-26-azaheptacyclo[19.4.2.2^{3,6}.1^{8,15}.0^{1,22}.0^{9,14}.0^{19,28}]triaconta-3,5,16,23,29-pentaene-20,27-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](C)[C@H]2[C@H]3OC4=CC=C(C[C@]56NC(=O)[C@@H]([C@H]5C(=CO6)C(C)=O)C(=O)[C@@H]5[C@@H]3[C@H](C(C)=C[C@H]5C=C)[C@]2(C)C1)C=C4

InChI Identifier

InChI=1S/C35H41NO5/c1-7-22-13-19(4)28-26-25(22)31(38)27-30-24(20(5)37)16-40-35(30,36-33(27)39)15-21-8-10-23(11-9-21)41-32(26)29-18(3)12-17(2)14-34(28,29)6/h7-11,13,16-18,22,25-30,32H,1,12,14-15H2,2-6H3,(H,36,39)/t17-,18+,22-,25+,26-,27+,28+,29+,30-,32+,34+,35-/m1/s1

InChI Key

UMGIXANYJQSEDL-SFXIMHOWSA-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
Trichobotrys	NPAtlas	30644459
Trichobotrys effusa	LOTUS Database	35616633

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	4.88	ALOGPS
logP	5.32	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.59	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	157.38 m³·mol⁻¹	ChemAxon
Polarizability	60.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA026363

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71103348

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139189394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen S, Shen H, Zhang P, Cheng H, Dai X, Liu L: Anti-glioma trichobamide A with an unprecedented tetrahydro-5H-furo[2,3-b]pyrrol-5-one functionality from ascidian-derived fungus Trichobotrys effuse 4729. Chem Commun (Camb). 2019 Jan 29;55(10):1438-1441. doi: 10.1039/c8cc08970a. [PubMed:30644459 ]

Showing NP-Card for Trichobamide A (NP0019118)

MOL for NP0019118 (Trichobamide A)

3D MOL for NP0019118 (Trichobamide A)

3D SDF for NP0019118 (Trichobamide A)

3D-SDF for NP0019118 (Trichobamide A)

PDB for NP0019118 (Trichobamide A)

3D PDB for NP0019118 (Trichobamide A)

SMILES for NP0019118 (Trichobamide A)

INCHI for NP0019118 (Trichobamide A)

Structure for NP0019118 (Trichobamide A)

3D Structure for NP0019118 (Trichobamide A)