Showing NP-Card for 14R-Pestalotiphain A (NP0353285)
| Record Information | ||||||||||||||||
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| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-19 21:53:10 UTC | |||||||||||||||
| Updated at | 2026-02-20 00:01:50 UTC | |||||||||||||||
| NP-MRD ID | NP0353285 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7737 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 14R-Pestalotiphain A | |||||||||||||||
| Description | 14R-Pestalotiphain A was first documented in 2020 (PMID: 33064488). | |||||||||||||||
| Structure |  MOL for NP0353285 (14R-Pestalotiphain A)
Mrv2104 03202319052D
35 39 0 0 1 0 999 V2000
4.7429 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 1.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 2.1264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6610 2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 3.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 4.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 5.5184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 6.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 4.4867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 3.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 2.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2222 3.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 1.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2536 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3332 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 0.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6213 1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1681 2.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 0.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2283 -0.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 0 0 0 0
4 5 1 6 0 0 0
5 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
8 17 1 0 0 0 0
18 7 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
26 23 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 0 0 0 0
18 28 1 0 0 0 0
28 29 1 1 0 0 0
26 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
30 35 1 0 0 0 0
2 35 1 0 0 0 0
M END
3D SDF for NP0353285 (14R-Pestalotiphain A)
Mrv2104 03202319052D
35 39 0 0 1 0 999 V2000
4.7429 0.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0602 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 1.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0096 2.1264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6610 2.6326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4251 2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3268 2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 3.3820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2273 4.0932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 4.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 5.5184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6168 6.1414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 4.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3057 4.4867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 3.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 2.5630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2222 3.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 1.4505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2536 1.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3332 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9183 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 0.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6213 1.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 2.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1681 2.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 0.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2283 -0.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 -0.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4087 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 0 0 0 0
4 5 1 6 0 0 0
5 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
8 17 1 0 0 0 0
18 7 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
26 23 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 6 0 0 0
28 27 1 0 0 0 0
18 28 1 0 0 0 0
28 29 1 1 0 0 0
26 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
30 35 1 0 0 0 0
2 35 1 0 0 0 0
M END
> <DATABASE_ID>
NP0353285
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12CC(C)(C)[C@@]11O[C@@H](O)[C@]2([H])C([C@H](OC)\C=C(C)/C[C@@H]1OC(C)=O)N1C=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C23H31N5O5/c1-11-6-14(31-5)18(28-10-27-17-19(24)25-9-26-20(17)28)16-13-8-22(3,4)23(13,33-21(16)30)15(7-11)32-12(2)29/h6,9-10,13-16,18,21,30H,7-8H2,1-5H3,(H2,24,25,26)/b11-6-/t13-,14-,15+,16+,18?,21-,23-/m1/s1
> <INCHI_KEY>
LFYKTIBVCYZTCF-JLCHLEDJSA-N
> <FORMULA>
C23H31N5O5
> <MOLECULAR_WEIGHT>
457.531
> <EXACT_MASS>
457.232519118
$$$$
PDB for NP0353285 (14R-Pestalotiphain A)HEADER PROTEIN 20-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-MAR-23 0 HETATM 1 C UNK 0 8.853 0.177 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.579 1.042 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.007 2.521 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.485 3.969 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 8.701 4.914 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 10.127 4.333 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.210 4.834 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 6.639 6.313 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 5.694 7.529 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 4.158 7.641 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 3.486 9.027 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 4.351 10.301 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 5.887 10.189 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 6.751 11.464 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 6.558 8.804 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 8.037 8.375 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 8.087 6.836 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.671 4.784 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 4.148 6.233 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 4.594 2.708 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 6.073 2.279 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 3.236 3.266 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.489 2.151 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.158 2.925 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.714 0.820 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.820 1.377 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 3.026 2.360 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 3.455 3.839 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 2.180 4.704 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 4.824 0.047 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 4.160 -1.342 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 2.624 -1.462 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.960 -2.851 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.753 -0.192 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 6.363 0.097 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 35 CONECT 3 2 4 CONECT 4 3 5 7 CONECT 5 4 6 CONECT 6 5 CONECT 7 4 8 18 CONECT 8 7 9 17 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 9 16 CONECT 16 15 17 CONECT 17 16 8 CONECT 18 7 19 20 28 CONECT 19 18 CONECT 20 18 21 22 26 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 25 26 CONECT 24 23 CONECT 25 23 CONECT 26 23 20 27 30 CONECT 27 26 28 CONECT 28 27 18 29 CONECT 29 28 CONECT 30 26 31 35 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 30 2 MASTER 0 0 0 0 0 0 0 0 35 0 78 0 END SMILES for NP0353285 (14R-Pestalotiphain A)[H][C@]12CC(C)(C)[C@@]11O[C@@H](O)[C@]2([H])C([C@H](OC)\C=C(C)/C[C@@H]1OC(C)=O)N1C=NC2=C(N)N=CN=C12 INCHI for NP0353285 (14R-Pestalotiphain A)InChI=1S/C23H31N5O5/c1-11-6-14(31-5)18(28-10-27-17-19(24)25-9-26-20(17)28)16-13-8-22(3,4)23(13,33-21(16)30)15(7-11)32-12(2)29/h6,9-10,13-16,18,21,30H,7-8H2,1-5H3,(H2,24,25,26)/b11-6-/t13-,14-,15+,16+,18?,21-,23-/m1/s1 3D Structure for NP0353285 (14R-Pestalotiphain A) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C23H31N5O5 | |||||||||||||||
| Average Mass | 457.5310 Da | |||||||||||||||
| Monoisotopic Mass | 457.23252 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12CC(C)(C)[C@@]11O[C@@H](O)[C@]2([H])C([C@H](OC)\C=C(C)/C[C@@H]1OC(C)=O)N1C=NC2=C(N)N=CN=C12 | |||||||||||||||
| InChI Identifier | InChI=1S/C23H31N5O5/c1-11-6-14(31-5)18(28-10-27-17-19(24)25-9-26-20(17)28)16-13-8-22(3,4)23(13,33-21(16)30)15(7-11)32-12(2)29/h6,9-10,13-16,18,21,30H,7-8H2,1-5H3,(H2,24,25,26)/b11-6-/t13-,14-,15+,16+,18?,21-,23-/m1/s1 | |||||||||||||||
| InChI Key | LFYKTIBVCYZTCF-JLCHLEDJSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | ||||||||||||||||
