Showing NP-Card for 4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol (NP0352659)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-14 19:49:46 UTC | |||||||||||||||
| Updated at | 2026-02-14 20:02:25 UTC | |||||||||||||||
| NP-MRD ID | NP0352659 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/6945 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol | |||||||||||||||
| Description | 4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol was first documented in 2020 (PMID: 32208696). | |||||||||||||||
| Structure |  MOL for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)
Mrv2104 03152317022D
38 38 0 0 1 0 999 V2000
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 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 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 1 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
15 17 2 0 0 0 0
17 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 1 1 0 0 0
21 19 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 2 0 0 0 0
28 29 1 0 0 0 0
30 21 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 2 0 0 0 0
37 38 1 0 0 0 0
M END
3D MOL for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)3D SDF for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)
Mrv2104 03152317022D
38 38 0 0 1 0 999 V2000
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 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 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
11 12 1 1 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
15 17 2 0 0 0 0
17 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 1 1 0 0 0
21 19 1 0 0 0 0
21 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 2 0 0 0 0
28 29 1 0 0 0 0
30 21 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 2 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0352659
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H](OC(=O)C(\CO)=C\C)[C@H]1OC(=O)C(\CO)=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-7-13(5)23(31)35-19-17(29)20(36-24(32)14(6)8-2)22(38-26(34)16(10-4)12-28)21(18(19)30)37-25(33)15(9-3)11-27/h7,9-10,14,17-22,27-30H,8,11-12H2,1-6H3/b13-7+,15-9+,16-10+/t14?,17-,18-,19-,20-,21+,22+/m1/s1
> <INCHI_KEY>
QLLVAWVBJDTDOB-BTHCEADPSA-N
> <FORMULA>
C26H38O12
> <MOLECULAR_WEIGHT>
542.578
> <EXACT_MASS>
542.236326664
$$$$
3D-SDF for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)PDB for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)HEADER PROTEIN 15-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAR-23 0 HETATM 1 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 10.669 -4.620 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 9.336 -11.550 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.002 -12.320 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 8.002 -13.860 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 1.334 -10.010 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 30 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 19 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 30 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 28 CONECT 26 25 27 CONECT 27 26 CONECT 28 25 29 CONECT 29 28 CONECT 30 21 8 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 MASTER 0 0 0 0 0 0 0 0 38 0 76 0 END 3D PDB for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)SMILES for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)CCC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H](OC(=O)C(\CO)=C\C)[C@H]1OC(=O)C(\CO)=C\C INCHI for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)InChI=1S/C26H38O12/c1-7-13(5)23(31)35-19-17(29)20(36-24(32)14(6)8-2)22(38-26(34)16(10-4)12-28)21(18(19)30)37-25(33)15(9-3)11-27/h7,9-10,14,17-22,27-30H,8,11-12H2,1-6H3/b13-7+,15-9+,16-10+/t14?,17-,18-,19-,20-,21+,22+/m1/s1 Structure for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol)
3D Structure for NP0352659 (4,5-Di-O-5-hydroxytigloyl-3-O-2-methylbutyroyl-1-O-tigloyl-chiro-inositol) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C26H38O12 | |||||||||||||||
| Average Mass | 542.5780 Da | |||||||||||||||
| Monoisotopic Mass | 542.23633 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H](OC(=O)C(\CO)=C\C)[C@H]1OC(=O)C(\CO)=C\C | |||||||||||||||
| InChI Identifier | InChI=1S/C26H38O12/c1-7-13(5)23(31)35-19-17(29)20(36-24(32)14(6)8-2)22(38-26(34)16(10-4)12-28)21(18(19)30)37-25(33)15(9-3)11-27/h7,9-10,14,17-22,27-30H,8,11-12H2,1-6H3/b13-7+,15-9+,16-10+/t14?,17-,18-,19-,20-,21+,22+/m1/s1 | |||||||||||||||
| InChI Key | QLLVAWVBJDTDOB-BTHCEADPSA-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 | ||||||||||||||||
