Showing NP-Card for Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate (NP0352763)
| Record Information | ||||||||||||||||
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| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-15 08:06:40 UTC | |||||||||||||||
| Updated at | 2026-02-15 12:01:48 UTC | |||||||||||||||
| NP-MRD ID | NP0352763 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7054 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate | |||||||||||||||
| Description | Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate was first documented in 2020 (PMID: 32569471). | |||||||||||||||
| Structure |  MOL for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)
Mrv2104 03162305192D
39 42 0 0 1 0 999 V2000
0.3488 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -3.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8889 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -4.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9690 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -3.4559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5091 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -2.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6990 -1.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -3.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1294 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -2.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7625 -1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4796 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 -3.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9395 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -5.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -3.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9788 -4.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -2.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -0.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
6 4 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 26 1 0 0 0 0
6 27 1 0 0 0 0
27 12 1 0 0 0 0
27 28 1 6 0 0 0
8 29 1 0 0 0 0
29 2 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
M END
3D MOL for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)3D SDF for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)
Mrv2104 03162305192D
39 42 0 0 1 0 999 V2000
0.3488 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -3.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8889 -3.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -4.0796 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9690 -4.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 -3.4559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5091 -4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 -2.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6990 -1.8968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -3.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1294 -2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -2.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -2.6764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7625 -1.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 -2.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8585 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4796 -4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 -3.9236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9395 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -4.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -5.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 -4.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -3.6118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9788 -4.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -2.5204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2864 -1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7386 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6543 -0.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2862 0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1913 -2.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 -3.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
6 4 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
16 15 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
16 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 0 0 0 0
13 22 1 0 0 0 0
22 23 1 1 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 26 1 0 0 0 0
6 27 1 0 0 0 0
27 12 1 0 0 0 0
27 28 1 6 0 0 0
8 29 1 0 0 0 0
29 2 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
M END
> <DATABASE_ID>
NP0352763
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(C[C@H](O)[C@]2(C)[C@]([H])(CC=C3[C@]4([H])C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]23C)[C@@]1(C)CCC(=O)OC)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-18(2)20-14-23(32)29(6)22(27(20,4)11-10-25(34)36-7)9-8-19-21-15-26(3,17-31)12-13-30(21,35)24(33)16-28(19,29)5/h8,20-23,31-32,35H,1,9-17H2,2-7H3/t20-,21-,22+,23-,26+,27-,28+,29-,30+/m0/s1
> <INCHI_KEY>
NJHPJMZBOYLZTA-BNQSOEFWSA-N
> <FORMULA>
C30H46O6
> <MOLECULAR_WEIGHT>
502.692
> <EXACT_MASS>
502.329439201
$$$$
3D-SDF for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)PDB for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)HEADER PROTEIN 16-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-MAR-23 0 HETATM 1 H UNK 0 0.651 -4.414 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 1.155 -5.869 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 1.659 -7.324 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.171 -7.615 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 3.676 -9.070 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 4.180 -6.451 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.684 -7.906 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.676 -4.996 0.000 0.00 0.00 C+0 HETATM 9 H UNK 0 3.171 -3.541 0.000 0.00 0.00 H+0 HETATM 10 C UNK 0 4.684 -3.832 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.196 -4.123 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.700 -5.578 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.212 -5.869 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 7.708 -4.414 0.000 0.00 0.00 H+0 HETATM 15 C UNK 0 9.220 -4.705 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.733 -4.996 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.757 -3.456 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.253 -4.752 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 12.802 -3.313 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 11.237 -6.451 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.229 -7.615 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.716 -7.324 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 9.220 -8.779 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 7.708 -8.488 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 8.212 -9.943 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 6.196 -8.197 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.692 -6.742 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.560 -8.276 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.163 -4.705 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.401 -3.183 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.035 -3.657 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.379 -2.155 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.250 -1.107 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.221 -1.560 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.594 0.394 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.534 1.442 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.357 -5.578 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.365 -6.742 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.861 -4.123 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 29 37 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 27 CONECT 7 6 CONECT 8 6 9 10 29 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 27 CONECT 13 12 14 15 22 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 18 20 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 CONECT 20 16 21 CONECT 21 20 22 CONECT 22 21 13 23 24 CONECT 23 22 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 6 12 28 CONECT 28 27 CONECT 29 8 2 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 CONECT 37 2 38 39 CONECT 38 37 CONECT 39 37 MASTER 0 0 0 0 0 0 0 0 39 0 84 0 END 3D PDB for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)SMILES for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)[H][C@]1(C[C@H](O)[C@]2(C)[C@]([H])(CC=C3[C@]4([H])C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]23C)[C@@]1(C)CCC(=O)OC)C(C)=C INCHI for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)InChI=1S/C30H46O6/c1-18(2)20-14-23(32)29(6)22(27(20,4)11-10-25(34)36-7)9-8-19-21-15-26(3,17-31)12-13-30(21,35)24(33)16-28(19,29)5/h8,20-23,31-32,35H,1,9-17H2,2-7H3/t20-,21-,22+,23-,26+,27-,28+,29-,30+/m0/s1 Structure for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate)
3D Structure for NP0352763 (Methyl 7β,17β,29-trihydroxy-16-oxo-3,4-seco-28-noroleana-4(23),12-dien-3-oate) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C30H46O6 | |||||||||||||||
| Average Mass | 502.6920 Da | |||||||||||||||
| Monoisotopic Mass | 502.32944 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]1(C[C@H](O)[C@]2(C)[C@]([H])(CC=C3[C@]4([H])C[C@](C)(CO)CC[C@]4(O)C(=O)C[C@@]23C)[C@@]1(C)CCC(=O)OC)C(C)=C | |||||||||||||||
| InChI Identifier | InChI=1S/C30H46O6/c1-18(2)20-14-23(32)29(6)22(27(20,4)11-10-25(34)36-7)9-8-19-21-15-26(3,17-31)12-13-30(21,35)24(33)16-28(19,29)5/h8,20-23,31-32,35H,1,9-17H2,2-7H3/t20-,21-,22+,23-,26+,27-,28+,29-,30+/m0/s1 | |||||||||||||||
| InChI Key | NJHPJMZBOYLZTA-BNQSOEFWSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
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| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| 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 | ||||||||||||||||
