Showing NP-Card for (±)-conipyrrolidone C (NP0017073)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:53:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017073 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (±)-conipyrrolidone C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (±)-conipyrrolidone C is found in Coniochaeta cephalothecoides. Based on a literature review very few articles have been published on 4-[(1R,2R,4aS,8aR)-2,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl]-2-[(4-hydroxyphenyl)methylidene]-2H-pyrrole-3,5-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017073 ((±)-conipyrrolidone C)
Mrv1652306242104203D
54 57 0 0 0 0 999 V2000
-6.9374 1.5586 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 1.3663 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 0.8483 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 0.6408 -1.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0263 0.1492 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5030 1.2966 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2738 0.8557 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -0.1205 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.8984 1.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4452 -2.1468 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.0454 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -0.7594 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -1.4112 -1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -0.7552 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -0.1353 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.6744 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.3808 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 0.1138 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -0.1489 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.3883 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -1.5338 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.4196 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -0.5710 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 0.8351 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 0.9528 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.2137 -1.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -1.4546 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -2.1653 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.7713 0.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3915 0.7020 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 1.6080 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1413 2.5164 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 0.5744 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.6126 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -0.0525 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -0.7580 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.1214 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.3685 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -0.3992 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -1.2264 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -2.4033 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -2.0807 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -3.0496 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 0.9082 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 0.2609 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 0.7808 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -2.2616 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -2.5253 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9754 0.2148 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1479 1.7373 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 1.9555 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 -1.5752 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 1.5481 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 2.9078 0.3177 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
17 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
6 29 1 0 0 0 0
29 2 1 0 0 0 0
11 5 1 0 0 0 0
27 14 1 0 0 0 0
25 19 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 36 1 1 0 0 0
6 37 1 6 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 1 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 1 0 0 0
16 45 1 0 0 0 0
18 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
M END
3D MOL for NP0017073 ((±)-conipyrrolidone C)
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
-6.9374 1.5586 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 1.3663 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 0.8483 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 0.6408 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 0.1492 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5030 1.2966 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2738 0.8557 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -0.1205 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.8984 1.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4452 -2.1468 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.0454 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -0.7594 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -1.4112 -1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -0.7552 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -0.1353 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.6744 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.3808 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 0.1138 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -0.1489 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.3883 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -1.5338 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.4196 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -0.5710 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 0.8351 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 0.9528 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.2137 -1.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -1.4546 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -2.1653 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.7713 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3915 0.7020 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 1.6080 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1413 2.5164 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 0.5744 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.6126 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -0.0525 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -0.7580 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.1214 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.3685 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -0.3992 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -1.2264 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -2.4033 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -2.0807 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -3.0496 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 0.9082 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 0.2609 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 0.7808 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -2.2616 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -2.5253 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9754 0.2148 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1479 1.7373 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 1.9555 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 -1.5752 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 1.5481 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 2.9078 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
17 26 1 0
26 27 1 0
27 28 2 0
6 29 1 0
29 2 1 0
11 5 1 0
27 14 1 0
25 19 1 0
1 30 1 0
1 31 1 0
1 32 1 0
3 33 1 0
4 34 1 0
4 35 1 0
5 36 1 1
6 37 1 6
7 38 1 0
8 39 1 0
9 40 1 1
10 41 1 0
10 42 1 0
10 43 1 0
11 44 1 1
16 45 1 0
18 46 1 0
20 47 1 0
21 48 1 0
23 49 1 0
24 50 1 0
25 51 1 0
26 52 1 0
29 53 1 0
29 54 1 0
M END
3D SDF for NP0017073 ((±)-conipyrrolidone C)
Mrv1652306242104203D
54 57 0 0 0 0 999 V2000
-6.9374 1.5586 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 1.3663 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 0.8483 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 0.6408 -1.7174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0263 0.1492 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5030 1.2966 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2738 0.8557 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -0.1205 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.8984 1.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4452 -2.1468 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.0454 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -0.7594 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -1.4112 -1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -0.7552 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -0.1353 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.6744 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.3808 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 0.1138 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -0.1489 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.3883 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -1.5338 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.4196 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -0.5710 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 0.8351 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 0.9528 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.2137 -1.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -1.4546 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -2.1653 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.7713 0.3448 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3915 0.7020 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 1.6080 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1413 2.5164 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 0.5744 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.6126 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -0.0525 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -0.7580 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.1214 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.3685 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -0.3992 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -1.2264 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -2.4033 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -2.0807 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -3.0496 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 0.9082 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 0.2609 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 0.7808 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -2.2616 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -2.5253 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9754 0.2148 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1479 1.7373 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 1.9555 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 -1.5752 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 1.5481 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 2.9078 0.3177 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 2 0 0 0 0
17 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
6 29 1 0 0 0 0
29 2 1 0 0 0 0
11 5 1 0 0 0 0
27 14 1 0 0 0 0
25 19 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
3 33 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 36 1 1 0 0 0
6 37 1 6 0 0 0
7 38 1 0 0 0 0
8 39 1 0 0 0 0
9 40 1 1 0 0 0
10 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 1 0 0 0
16 45 1 0 0 0 0
18 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017073
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C(=O)[C@]2([H])[C@@]([H])(C([H])=C([H])[C@]3([H])C([H])([H])C(=C([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])\C1=C(\[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO4/c1-13-3-10-18-16(11-13)7-4-14(2)20(18)23(28)21-22(27)19(25-24(21)29)12-15-5-8-17(26)9-6-15/h3-9,12,14,16,18,20,26-27H,10-11H2,1-2H3,(H,25,29)/b19-12-/t14-,16-,18-,20-/m1/s1
> <INCHI_KEY>
PGZBSQFNTVASLO-QSFMABPGSA-N
> <FORMULA>
C24H25NO4
> <MOLECULAR_WEIGHT>
391.467
> <EXACT_MASS>
391.178358289
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
43.91484197525588
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5Z)-3-[(1R,2R,4aS,8aR)-2,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydro-1H-pyrrol-2-one
> <ALOGPS_LOGP>
3.56
> <JCHEM_LOGP>
3.259411723333333
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.975921656225825
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.602279424363284
> <JCHEM_PKA_STRONGEST_BASIC>
-5.428499053108424
> <JCHEM_POLAR_SURFACE_AREA>
86.63
> <JCHEM_REFRACTIVITY>
115.99
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.37e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-[(1R,2R,4aS,8aR)-2,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-1H-pyrrol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017073 ((±)-conipyrrolidone C)
RDKit 3D
54 57 0 0 0 0 0 0 0 0999 V2000
-6.9374 1.5586 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4606 1.3663 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 0.8483 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2404 0.6408 -1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 0.1492 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5030 1.2966 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2738 0.8557 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4543 -0.1205 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -0.8984 1.3587 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4452 -2.1468 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5853 -0.0454 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -0.7594 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 -1.4112 -1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7013 -0.7552 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 -0.1353 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 0.6744 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 -0.3808 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9048 0.1138 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 -0.1489 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 -1.3883 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1878 -1.5338 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0142 -0.4196 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -0.5710 -0.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5148 0.8351 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 0.9528 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 -1.2137 -1.3762 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -1.4546 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 -2.1653 -2.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8728 1.7713 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3915 0.7020 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 1.6080 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1413 2.5164 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2101 0.5744 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.6126 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 -0.0525 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6360 -0.7580 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 2.1214 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.3685 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 -0.3992 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6906 -1.2264 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -2.4033 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4900 -2.0807 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -3.0496 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 0.9082 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 0.2609 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 0.7808 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -2.2616 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -2.5253 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9754 0.2148 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1479 1.7373 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 1.9555 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8296 -1.5752 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5654 1.5481 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 2.9078 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 2 0
17 26 1 0
26 27 1 0
27 28 2 0
6 29 1 0
29 2 1 0
11 5 1 0
27 14 1 0
25 19 1 0
1 30 1 0
1 31 1 0
1 32 1 0
3 33 1 0
4 34 1 0
4 35 1 0
5 36 1 1
6 37 1 6
7 38 1 0
8 39 1 0
9 40 1 1
10 41 1 0
10 42 1 0
10 43 1 0
11 44 1 1
16 45 1 0
18 46 1 0
20 47 1 0
21 48 1 0
23 49 1 0
24 50 1 0
25 51 1 0
26 52 1 0
29 53 1 0
29 54 1 0
M END
PDB for NP0017073 ((±)-conipyrrolidone C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -6.937 1.559 -1.166 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.461 1.366 -0.948 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.697 0.848 -1.889 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.240 0.641 -1.717 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.026 0.149 -0.305 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.503 1.297 0.599 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.274 0.856 2.002 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.454 -0.121 2.337 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.661 -0.898 1.359 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.445 -2.147 1.014 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.585 -0.045 0.066 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.768 -0.759 -0.932 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.258 -1.411 -1.889 0.00 0.00 O+0 HETATM 14 C UNK 0 0.701 -0.755 -0.858 0.00 0.00 C+0 HETATM 15 C UNK 0 1.479 -0.135 0.018 0.00 0.00 C+0 HETATM 16 O UNK 0 1.072 0.674 1.095 0.00 0.00 O+0 HETATM 17 C UNK 0 2.894 -0.381 -0.250 0.00 0.00 C+0 HETATM 18 C UNK 0 3.905 0.114 0.434 0.00 0.00 C+0 HETATM 19 C UNK 0 5.305 -0.149 0.149 0.00 0.00 C+0 HETATM 20 C UNK 0 5.827 -1.388 -0.113 0.00 0.00 C+0 HETATM 21 C UNK 0 7.188 -1.534 -0.400 0.00 0.00 C+0 HETATM 22 C UNK 0 8.014 -0.420 -0.419 0.00 0.00 C+0 HETATM 23 O UNK 0 9.357 -0.571 -0.703 0.00 0.00 O+0 HETATM 24 C UNK 0 7.515 0.835 -0.158 0.00 0.00 C+0 HETATM 25 C UNK 0 6.172 0.953 0.121 0.00 0.00 C+0 HETATM 26 N UNK 0 2.958 -1.214 -1.376 0.00 0.00 N+0 HETATM 27 C UNK 0 1.613 -1.455 -1.764 0.00 0.00 C+0 HETATM 28 O UNK 0 1.279 -2.165 -2.743 0.00 0.00 O+0 HETATM 29 C UNK 0 -4.873 1.771 0.345 0.00 0.00 C+0 HETATM 30 H UNK 0 -7.391 0.702 -1.702 0.00 0.00 H+0 HETATM 31 H UNK 0 -7.410 1.608 -0.168 0.00 0.00 H+0 HETATM 32 H UNK 0 -7.141 2.516 -1.690 0.00 0.00 H+0 HETATM 33 H UNK 0 -5.210 0.574 -2.829 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.732 1.613 -1.890 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.924 -0.053 -2.488 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.636 -0.758 -0.158 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.753 2.121 0.381 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.813 1.369 2.782 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.329 -0.399 3.400 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.691 -1.226 1.709 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.460 -2.403 -0.043 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.490 -2.081 1.373 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.008 -3.050 1.529 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.121 0.908 0.310 0.00 0.00 H+0 HETATM 45 H UNK 0 1.243 0.261 2.025 0.00 0.00 H+0 HETATM 46 H UNK 0 3.733 0.781 1.296 0.00 0.00 H+0 HETATM 47 H UNK 0 5.179 -2.262 -0.083 0.00 0.00 H+0 HETATM 48 H UNK 0 7.543 -2.525 -0.599 0.00 0.00 H+0 HETATM 49 H UNK 0 9.975 0.215 -0.723 0.00 0.00 H+0 HETATM 50 H UNK 0 8.148 1.737 -0.167 0.00 0.00 H+0 HETATM 51 H UNK 0 5.799 1.956 0.325 0.00 0.00 H+0 HETATM 52 H UNK 0 3.830 -1.575 -1.840 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.565 1.548 1.198 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.870 2.908 0.318 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 29 CONECT 3 2 4 33 CONECT 4 3 5 34 35 CONECT 5 4 6 11 36 CONECT 6 5 7 29 37 CONECT 7 6 8 38 CONECT 8 7 9 39 CONECT 9 8 10 11 40 CONECT 10 9 41 42 43 CONECT 11 9 12 5 44 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 27 CONECT 15 14 16 17 CONECT 16 15 45 CONECT 17 15 18 26 CONECT 18 17 19 46 CONECT 19 18 20 25 CONECT 20 19 21 47 CONECT 21 20 22 48 CONECT 22 21 23 24 CONECT 23 22 49 CONECT 24 22 25 50 CONECT 25 24 19 51 CONECT 26 17 27 52 CONECT 27 26 28 14 CONECT 28 27 CONECT 29 6 2 53 54 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 3 CONECT 34 4 CONECT 35 4 CONECT 36 5 CONECT 37 6 CONECT 38 7 CONECT 39 8 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 16 CONECT 46 18 CONECT 47 20 CONECT 48 21 CONECT 49 23 CONECT 50 24 CONECT 51 25 CONECT 52 26 CONECT 53 29 CONECT 54 29 MASTER 0 0 0 0 0 0 0 0 54 0 114 0 END SMILES for NP0017073 ((±)-conipyrrolidone C)[H]OC1=C(C(=O)[C@]2([H])[C@@]([H])(C([H])=C([H])[C@]3([H])C([H])([H])C(=C([H])C([H])([H])[C@@]23[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])\C1=C(\[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0017073 ((±)-conipyrrolidone C)InChI=1S/C24H25NO4/c1-13-3-10-18-16(11-13)7-4-14(2)20(18)23(28)21-22(27)19(25-24(21)29)12-15-5-8-17(26)9-6-15/h3-9,12,14,16,18,20,26-27H,10-11H2,1-2H3,(H,25,29)/b19-12-/t14-,16-,18-,20-/m1/s1 3D Structure for NP0017073 ((±)-conipyrrolidone C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C24H25NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 391.4670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 391.17836 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5Z)-3-[(1R,2R,4aS,8aR)-2,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2,5-dihydro-1H-pyrrol-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5Z)-3-[(1R,2R,4aS,8aR)-2,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-1H-pyrrol-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1C=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1C(=O)C1=C(O)C(NC1=O)=CC1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C24H25NO4/c1-13-3-10-18-16(11-13)7-4-14(2)20(18)23(28)21-22(27)19(25-24(21)29)12-15-5-8-17(26)9-6-15/h3-9,12,14,16,18,20,26-27H,10-11H2,1-2H3,(H,25,29)/t14-,16-,18-,20-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PGZBSQFNTVASLO-QSFMABPGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591419 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
