Showing NP-Card for tetrahydrojatrorrhizine (NP0353450)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-22 01:02:49 UTC | |||||||||||||||
| Updated at | 2026-02-22 04:01:11 UTC | |||||||||||||||
| NP-MRD ID | NP0353450 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7952 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | tetrahydrojatrorrhizine | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0353450 (tetrahydrojatrorrhizine)
Mrv2104 03222322152D
25 28 0 0 0 0 999 V2000
6.1154 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -0.6789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -1.1466 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
2 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
4 25 1 0 0 0 0
M END
3D SDF for NP0353450 (tetrahydrojatrorrhizine)
Mrv2104 03222322152D
25 28 0 0 0 0 999 V2000
6.1154 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3052 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8453 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -0.6789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6358 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0957 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9058 0.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1758 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3347 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -1.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 -1.1466 0.0000 C 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
2 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
13 22 1 0 0 0 0
22 23 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
4 25 1 0 0 0 0
M END
> <DATABASE_ID>
NP0353450
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C2CC3N(CCC4=CC(O)=C(OC)C=C34)CC2=C1OC
> <INCHI_IDENTIFIER>
InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
> <INCHI_KEY>
BMCZTYDZHNTKPR-UHFFFAOYNA-N
> <FORMULA>
C20H23NO4
> <MOLECULAR_WEIGHT>
341.407
> <EXACT_MASS>
341.162708225
$$$$
PDB for NP0353450 (tetrahydrojatrorrhizine)HEADER PROTEIN 22-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAR-23 0 HETATM 1 O UNK 0 11.415 1.352 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 9.903 1.061 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.399 -0.394 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.887 -0.685 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.879 0.479 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.383 1.934 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 8.895 2.225 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 9.399 3.680 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.911 3.971 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.366 0.188 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 4.862 -1.267 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 3.350 -1.558 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.342 -0.394 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.830 -0.685 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 0.326 -2.140 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.187 -2.431 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.179 0.479 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.691 0.188 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.195 -1.267 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.326 1.934 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.838 2.225 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.846 1.061 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.358 1.352 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.870 -2.431 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.383 -2.140 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 25 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 2 8 CONECT 8 7 9 CONECT 9 8 CONECT 10 5 11 23 CONECT 11 10 12 24 CONECT 12 11 13 CONECT 13 12 14 22 CONECT 14 13 15 17 CONECT 15 14 16 CONECT 16 15 CONECT 17 14 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 21 CONECT 21 20 22 CONECT 22 21 13 23 CONECT 23 22 10 CONECT 24 11 25 CONECT 25 24 4 MASTER 0 0 0 0 0 0 0 0 25 0 56 0 END INCHI for NP0353450 (tetrahydrojatrorrhizine)InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 3D Structure for NP0353450 (tetrahydrojatrorrhizine) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C20H23NO4 | |||||||||||||||
| Average Mass | 341.4070 Da | |||||||||||||||
| Monoisotopic Mass | 341.16271 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC=C2CC3N(CCC4=CC(O)=C(OC)C=C34)CC2=C1OC | |||||||||||||||
| InChI Identifier | InChI=1/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 | |||||||||||||||
| InChI Key | BMCZTYDZHNTKPR-UHFFFAOYNA-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 | ||||||||||||||||
