NP-MRD: Showing NP-Card for Talaroconvolutin A (NP0003333)

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Record Information

Version

1.0

Created at

2020-12-09 00:33:15 UTC

Updated at

2021-07-15 16:46:09 UTC

NP-MRD ID

NP0003333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Talaroconvolutin A

Provided By

NPAtlas

Description

Talaroconvolutin A is also known as talaa. Talaroconvolutin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Talaroconvolutin A is found in Talaromyces convolutus. It was first documented in 2000 (PMID: 10869198). Based on a literature review a small amount of articles have been published on talaroconvolutin A (PMID: 30577517) (PMID: 15575782) (PMID: 30520578) (PMID: 33203867).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117083D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
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    6.7935   -4.8065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -3.4874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.3940    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
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 25 34  1  0
 34 35  1  0
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 20  8  1  0
 35 23  1  0
 19 12  1  0
 33 27  1  0
  1 37  1  0
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  2 40  1  0
  2 41  1  0
  3 42  1  1
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  4 44  1  0
  4 45  1  0
  5 46  1  0
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  8 50  1  6
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 11 54  1  0
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 17 64  1  0
 17 65  1  0
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 19 68  1  1
 20 69  1  6
 24 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END


  Mrv1652307012117083D          

 77 80  0  0  0  0            999 V2000
   -1.2467   -5.3950    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.8768    0.8593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9035   -3.3232   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3578   -4.1688   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.9336   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.9174   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -1.1040    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.4165   -0.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419    0.7630   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -0.3191   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    2.0047   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    3.1346   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2431    3.3005   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    4.3571   -0.7625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1619    5.4489   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9956    6.5754    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    4.9822    0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3978    3.6530    1.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9083    1.4702    0.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1971    0.9766    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.1640    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.2689    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -0.0501    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.2583   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.9740   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -1.5743    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -2.2889    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -3.4489    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   -4.1628    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576   -3.8877   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -3.1672   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -0.9082    1.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.2727    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.1956    3.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -5.9898    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -5.6564    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -5.4841    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -3.9403    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -3.4699    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -3.6037   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -4.1179   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -3.7047   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -5.1815   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -1.7045   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.3636    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0515   -1.2335   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    2.2804   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2482    3.5733   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    2.4082   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    4.6839   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    4.1108    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    5.8461   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7787    6.0838    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    7.2299   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    5.7393    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    5.0277    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.8558    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    3.3989    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    2.1631    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.9485   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.2127   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.0905   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.6595    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.9420    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -4.8992    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   -4.8065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -3.4874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.3940    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20  8  1  0  0  0  0
 35 23  1  0  0  0  0
 19 12  1  0  0  0  0
 33 27  1  0  0  0  0
  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  1  0  0  0
  4 43  1  0  0  0  0
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  5 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  6  0  0  0
 10 51  1  0  0  0  0
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 11 54  1  0  0  0  0
 13 55  1  0  0  0  0
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 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  6  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 64  1  0  0  0  0
 17 65  1  0  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 19 68  1  1  0  0  0
 20 69  1  6  0  0  0
 24 70  1  0  0  0  0
 26 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C2/N([H])C(=O)C(=C2[H])C(=O)[C@@]2([H])[C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO3/c1-7-19(2)14-21(4)28-22(5)18-32(6)17-20(3)8-13-27(32)29(28)30(35)26-16-24(33-31(26)36)15-23-9-11-25(34)12-10-23/h9-12,14-16,18-20,27-29,34H,7-8,13,17H2,1-6H3,(H,33,36)/b21-14+,24-15-/t19-,20+,27-,28+,29-,32-/m1/s1

> <INCHI_KEY>
QCTUYJGFLVZOTL-NKPJVERHSA-N

> <FORMULA>
C32H41NO3

> <MOLECULAR_WEIGHT>
487.684

> <EXACT_MASS>
487.308644184

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82078155333846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
6.825979866666668

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.407788403452578

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.978888128395683

> <JCHEM_PKA_STRONGEST_BASIC>
-4.324784767793079

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
150.356

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]-1H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.2467   -5.3950    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.8768    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -3.3232   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3578   -4.1688   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.9336   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.9174   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -1.1040    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.4165   -0.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419    0.7630   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -0.3191   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    2.0047   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    3.1346   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2431    3.3005   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    4.3571   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    5.4489   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9956    6.5754    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    4.9822    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    3.6530    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.5765    0.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9083    1.4702    0.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1971    0.9766    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.1640    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.2689    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -0.0501    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.2583   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.9740   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -1.5743    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -2.2889    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -3.4489    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   -4.1628    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5576   -3.8877   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353   -3.1672   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -0.9082    1.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.2727    2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.1956    3.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -5.9898    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -5.6564    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -5.4841    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -3.9403    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -3.4699    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -3.6037   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -4.1179   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -3.7047   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -5.1815   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526   -1.7045   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.3636    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -0.1400    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -1.8018    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.2814   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -0.4721   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875   -0.0452   -2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.2335   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    2.2804   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    4.1207   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    3.5733   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    2.4082   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    4.6839   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    4.1108    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    5.8461   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    7.1400    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    6.0838    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    7.2299   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    5.7393    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    5.0277    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.8558    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598    3.3989    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    2.1631    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.9485   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.2127   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.0905   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.6595    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.9420    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -4.8992    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   -4.8065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -3.4874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.3940    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  1  0
 35 36  2  0
 20  8  1  0
 35 23  1  0
 19 12  1  0
 33 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 13 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  1
 20 69  1  6
 24 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.247  -5.395   1.037  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.630  -3.877   0.859  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.904  -3.323  -0.289  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.358  -4.169  -1.513  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.943  -1.934  -0.666  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.617  -0.917  -0.188  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.544  -1.104   0.953  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.419   0.417  -0.833  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.742   0.763  -1.430  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.662  -0.319  -1.939  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.199   2.005  -1.558  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.303   3.135  -1.053  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.243   3.301  -2.064  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.120   4.357  -0.763  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.162   5.449  -0.358  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.996   6.575   0.231  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.093   4.982   0.576  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.398   3.653   1.225  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.845   2.576   0.292  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.908   1.470   0.051  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.197   0.977   1.250  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.667   1.164   2.380  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.052   0.269   1.119  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.761  -0.050   0.067  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.985  -0.782   0.396  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.890  -1.258  -0.443  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.088  -1.974  -0.050  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.939  -1.574   0.954  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.068  -2.289   1.321  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.377  -3.449   0.672  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.493  -4.163   1.028  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.558  -3.888  -0.338  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.435  -3.167  -0.694  0.00  0.00           C+0
HETATM   34  N   UNK     0       3.000  -0.908   1.790  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.825  -0.273   2.271  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.513  -0.196   3.487  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.720  -5.990   0.258  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.714  -5.656   2.008  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.167  -5.484   1.144  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.711  -3.940   0.772  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.229  -3.470   1.811  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.212  -3.604  -0.243  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.460  -4.118  -1.619  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.934  -3.705  -2.437  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.949  -5.181  -1.447  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.253  -1.704  -1.549  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.053  -1.364   1.901  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.078  -0.140   1.190  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.376  -1.802   0.777  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.749   0.281  -1.712  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.511  -0.472  -1.251  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.088  -0.045  -2.918  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.051  -1.234  -2.056  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.127   2.280  -1.976  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.570   4.121  -2.770  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.248   3.573  -1.739  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.127   2.408  -2.748  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.683   4.684  -1.659  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.860   4.111   0.008  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.700   5.846  -1.286  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.355   7.140   0.952  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.779   6.084   0.861  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.415   7.230  -0.546  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.063   5.739   1.419  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.066   5.028   0.151  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.144   3.856   2.022  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.460   3.399   1.796  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.778   2.163   0.735  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.038   1.948  -0.539  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.462   0.213  -0.952  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.703  -1.091  -1.505  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.766  -0.660   1.500  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.724  -1.942   2.125  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.504  -4.899   1.740  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.793  -4.806  -0.860  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.760  -3.487  -1.494  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.744  -1.394   2.358  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4    5   42                                             
CONECT    4    3   43   44   45                                             
CONECT    5    3    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   47   48   49                                             
CONECT    8    6    9   20   50                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   54                                                  
CONECT   12   11   13   14   19                                             
CONECT   13   12   55   56   57                                             
CONECT   14   12   15   58   59                                             
CONECT   15   14   16   17   60                                             
CONECT   16   15   61   62   63                                             
CONECT   17   15   18   64   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   18   20   12   68                                             
CONECT   20   19   21    8   69                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   71                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   72                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   74                                                       
CONECT   32   30   33   75                                                  
CONECT   33   32   27   76                                                  
CONECT   34   25   35   77                                                  
CONECT   35   34   36   23                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -1.2467   -5.3950    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297   -3.8768    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035   -3.3232   -0.2893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3578   -4.1688   -1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.9336   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171   -0.9174   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -1.1040    0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    0.4165   -0.8325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7419    0.7630   -1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -0.3191   -1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993    2.0047   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033    3.1346   -1.0530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2431    3.3005   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    4.3571   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1619    5.4489   -0.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9956    6.5754    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    4.9822    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    3.6530    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8454    2.5765    0.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9083    1.4702    0.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1971    0.9766    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.1640    2.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0522    0.2689    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -0.0501    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848   -0.7819    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.2583   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879   -1.9740   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391   -1.5743    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -2.2889    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3774   -3.4489    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   -4.1628    1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1266    2.2804   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    4.1207   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    3.5733   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    2.4082   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    4.6839   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    4.1108    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    5.8461   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    7.1400    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    6.0838    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    7.2299   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    5.7393    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    5.0277    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    3.8558    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7032   -1.0905   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665   -0.6595    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240   -1.9420    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5038   -4.8992    1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   -4.8065   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -3.4874   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440   -1.3940    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(-)-Talaroconvolutin a	ChEBI
TalaA	ChEBI

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydro-1H-pyrrol-2-one

Traditional Name

(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]-1H-pyrrol-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)[C@@H]1[C@@H]([C@H]2CC[C@H](C)C[C@]2(C)C=C1C)C(=O)C1=C\C(NC1=O)=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C32H41NO3/c1-7-19(2)14-21(4)28-22(5)18-32(6)17-20(3)8-13-27(32)29(28)30(35)26-16-24(33-31(26)36)15-23-9-11-25(34)12-10-23/h9-12,14-16,18-20,27-29,34H,7-8,13,17H2,1-6H3,(H,33,36)/b21-14+,24-15-/t19?,20-,27+,28-,29+,32+/m0/s1

InChI Key

QCTUYJGFLVZOTL-NKPJVERHSA-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
Talaromyces convolutus	NPAtlas	10869198

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	6.86	ALOGPS
logP	6.83	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.36 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014224

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047099

Chemspider ID

4977457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

173105

Good Scents ID

Not Available

References

General References

Suzuki S, Hosoe T, Nozawa K, Kawai Ki, Yaguchi T, Udagawa S: Antifungal substances against pathogenic fungi, talaroconvolutins, from talaromyces convolutus. J Nat Prod. 2000 Jun;63(6):768-72. doi: 10.1021/np990371x. [PubMed:10869198 ]
Wang P, Cui Y, Cai C, Chen H, Dai Y, Chen P, Kong F, Yuan J, Song X, Mei W, Dai H: Two New Succinimide Derivatives Cladosporitins A and B from the Mangrove-derived Fungus Cladosporium sp. HNWSW-1. Mar Drugs. 2018 Dec 20;17(1). pii: md17010004. doi: 10.3390/md17010004. [PubMed:30577517 ]
Snider BB, Neubert BJ: A novel biomimetic route to the 3-acyl-5-hydroxy-3-pyrrolin-2-one and 3-acyl-3,4-epoxy-5-hydroxypyrrolidin-2-one ring systems. J Org Chem. 2004 Dec 10;69(25):8952-5. doi: 10.1021/jo048605r. [PubMed:15575782 ]
Padmathilake KGE, Bandara HMSKH, Qader MM, Kumar NS, Jayasinghe L, Masubuti H, Fujimoto Y: Talarofuranone, a New Talaroconvolutin Analog from the Endophytic Fungus Talaromyces purpurogenus from Pouteria campechiana Seeds. Nat Prod Commun. 2017 Apr;12(4):489-490. [PubMed:30520578 ]
Xia Y, Liu S, Li C, Ai Z, Shen W, Ren W, Yang X: Discovery of a novel ferroptosis inducer-talaroconvolutin A-killing colorectal cancer cells in vitro and in vivo. Cell Death Dis. 2020 Nov 17;11(11):988. doi: 10.1038/s41419-020-03194-2. [PubMed:33203867 ]

Showing NP-Card for Talaroconvolutin A (NP0003333)

MOL for NP0003333 (Talaroconvolutin A)

3D MOL for NP0003333 (Talaroconvolutin A)

3D SDF for NP0003333 (Talaroconvolutin A)

3D-SDF for NP0003333 (Talaroconvolutin A)

PDB for NP0003333 (Talaroconvolutin A)

3D PDB for NP0003333 (Talaroconvolutin A)

SMILES for NP0003333 (Talaroconvolutin A)

INCHI for NP0003333 (Talaroconvolutin A)

Structure for NP0003333 (Talaroconvolutin A)

3D Structure for NP0003333 (Talaroconvolutin A)