Showing NP-Card for 3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid (NP0353115)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2026-02-17 19:12:29 UTC | |||||||||||||||
| Updated at | 2026-02-17 20:01:16 UTC | |||||||||||||||
| NP-MRD ID | NP0353115 | |||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/7463 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid | |||||||||||||||
| Description | 3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid was first documented in 2019 (PMID: 31599155). | |||||||||||||||
| Structure | MOL for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)
Mrv2104 03182316252D
45 50 0 0 1 0 999 V2000
-2.3349 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9849 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3349 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0974 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3776 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0276 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8189 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 -2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -4.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -4.2059 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 8 1 0 0 0 0
9 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 1 0 0 0
23 21 1 0 0 0 0
15 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
37 27 1 0 0 0 0
21 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 1 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
17 42 1 0 0 0 0
11 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
2 44 1 0 0 0 0
44 45 2 0 0 0 0
M END
3D SDF for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)
Mrv2104 03182316252D
45 50 0 0 1 0 999 V2000
-2.3349 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9849 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7601 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3349 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 -2.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 -2.7770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0974 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3776 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5526 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1401 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0276 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 -0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -0.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -2.7770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8189 -3.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 -3.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 -2.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 -4.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9224 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -4.2059 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
9 8 1 0 0 0 0
9 2 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 1 0 0 0
23 21 1 0 0 0 0
15 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
27 26 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
31 36 1 0 0 0 0
37 27 1 0 0 0 0
21 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 1 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
17 42 1 0 0 0 0
11 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
2 44 1 0 0 0 0
44 45 2 0 0 0 0
M END
> <DATABASE_ID>
NP0353115
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12CCC(C)(C)C[C@@]1([H])[C@]1(C)CC[C@@]3([H])[C@@](C)(CC[C@]4([H])[C@]3(C)CC[C@@H](OC(=O)C3=CC=CC=C3)[C@@]4(C)C(O)=O)C1=CC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C36H48O5/c1-32(2)16-12-23-24(21-32)33(3)17-13-26-34(4)19-15-29(41-30(38)22-10-8-7-9-11-22)36(6,31(39)40)27(34)14-18-35(26,5)28(33)20-25(23)37/h7-11,20,23-24,26-27,29H,12-19,21H2,1-6H3,(H,39,40)/t23-,24+,26+,27+,29+,33-,34+,35+,36-/m0/s1
> <INCHI_KEY>
DUSBFUUWFKJXHU-DGGTUKNTSA-N
> <FORMULA>
C36H48O5
> <MOLECULAR_WEIGHT>
560.775
> <EXACT_MASS>
560.350174646
$$$$
PDB for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)HEADER PROTEIN 18-MAR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 18-MAR-23 0 HETATM 1 H UNK 0 -4.358 -5.184 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -5.898 -5.184 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.438 -5.184 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.208 -3.850 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.438 -2.516 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.886 -1.990 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.171 -1.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.898 -2.516 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.128 -3.850 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -6.668 -3.850 0.000 0.00 0.00 H+0 HETATM 11 C UNK 0 -3.588 -3.850 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.358 -2.516 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.818 -2.516 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.278 -2.516 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.508 -3.850 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 0.262 -5.184 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 -1.278 -5.184 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.048 -6.517 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.508 -6.517 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.032 -6.517 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.802 -5.184 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 2.572 -3.850 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 1.032 -3.850 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.262 -2.516 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.802 -2.516 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.342 -2.516 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.112 -3.850 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 5.652 -3.850 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.422 -2.516 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 5.652 -1.183 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 7.962 -2.516 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 8.732 -1.183 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.272 -1.183 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.042 -2.516 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 10.272 -3.850 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.732 -3.850 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.342 -5.184 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.395 -6.723 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.648 -6.000 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.007 -5.277 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 4.594 -7.539 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.818 -5.184 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.588 -6.517 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.128 -6.517 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.898 -7.851 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 9 44 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 9 CONECT 9 8 2 10 11 CONECT 10 9 CONECT 11 9 12 13 42 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 CONECT 15 14 16 17 23 CONECT 16 15 CONECT 17 15 18 19 42 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 23 37 CONECT 22 21 CONECT 23 21 15 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 CONECT 27 26 28 37 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 31 CONECT 37 27 21 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 17 11 43 CONECT 43 42 44 CONECT 44 43 2 45 CONECT 45 44 MASTER 0 0 0 0 0 0 0 0 45 0 100 0 END SMILES for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)[H][C@]12CCC(C)(C)C[C@@]1([H])[C@]1(C)CC[C@@]3([H])[C@@](C)(CC[C@]4([H])[C@]3(C)CC[C@@H](OC(=O)C3=CC=CC=C3)[C@@]4(C)C(O)=O)C1=CC2=O INCHI for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid)InChI=1S/C36H48O5/c1-32(2)16-12-23-24(21-32)33(3)17-13-26-34(4)19-15-29(41-30(38)22-10-8-7-9-11-22)36(6,31(39)40)27(34)14-18-35(26,5)28(33)20-25(23)37/h7-11,20,23-24,26-27,29H,12-19,21H2,1-6H3,(H,39,40)/t23-,24+,26+,27+,29+,33-,34+,35+,36-/m0/s1 3D Structure for NP0353115 (3α-Benzoyl-28-nor-d-friedoolean-14-en-16-one-23-oic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C36H48O5 | |||||||||||||||
| Average Mass | 560.7750 Da | |||||||||||||||
| Monoisotopic Mass | 560.35017 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | [H][C@]12CCC(C)(C)C[C@@]1([H])[C@]1(C)CC[C@@]3([H])[C@@](C)(CC[C@]4([H])[C@]3(C)CC[C@@H](OC(=O)C3=CC=CC=C3)[C@@]4(C)C(O)=O)C1=CC2=O | |||||||||||||||
| InChI Identifier | InChI=1S/C36H48O5/c1-32(2)16-12-23-24(21-32)33(3)17-13-26-34(4)19-15-29(41-30(38)22-10-8-7-9-11-22)36(6,31(39)40)27(34)14-18-35(26,5)28(33)20-25(23)37/h7-11,20,23-24,26-27,29H,12-19,21H2,1-6H3,(H,39,40)/t23-,24+,26+,27+,29+,33-,34+,35+,36-/m0/s1 | |||||||||||||||
| InChI Key | DUSBFUUWFKJXHU-DGGTUKNTSA-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 | ||||||||||||||||