Showing NP-Card for Hypocriol A (NP0015477)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:39:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:20:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0015477 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypocriol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypocriol A is found in Trichoderma sp. Based on a literature review very few articles have been published on (1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-{[(4S,7R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),8,10-trien-7-yl]oxy}tricyclo[5.3.1.0⁴,¹¹]Undecan-8-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0015477 (Hypocriol A)
Mrv1652307042107103D
84 89 0 0 0 0 999 V2000
8.3000 0.2057 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.6400 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 1.7375 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -0.1725 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.1291 -1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2848 -0.9311 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0594 -1.7165 -2.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4051 -3.2178 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -1.5694 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 -1.4653 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0566 -2.5007 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -0.1684 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9753 0.3388 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 0.5528 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4312 1.8620 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.9068 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0179 0.7630 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4431 -0.1060 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 1.1004 1.9611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2923 -0.0848 1.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6378 0.4254 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 -1.1664 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.4956 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 -1.2217 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -1.3839 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -0.8459 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -1.0229 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -0.1394 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.0083 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 0.6405 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6081 1.0864 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.7464 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2400 1.6411 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3575 1.7774 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.7916 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.2755 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3643 -0.3660 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8706 -0.5638 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 -0.4727 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8370 -0.4200 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 1.0565 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.1345 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -1.6131 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.3786 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.5746 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -3.3269 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -3.5434 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -3.8265 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -2.4583 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -1.5059 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.3021 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.4033 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.1667 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 2.8803 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.0072 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.1271 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.3770 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.2535 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 2.0426 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 1.1278 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 0.0805 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 0.0131 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 1.5315 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5272 -0.6644 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.8967 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3653 -1.6992 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.6425 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -1.9472 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -1.9188 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -0.0902 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.2095 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 1.3671 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 2.0540 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.4532 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 1.6192 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.7343 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.7179 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.9421 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.6095 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 2.9470 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 3.7132 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 2.7986 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.2127 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -1.3608 1.5709 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
2 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 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
12 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
36 5 1 0 0 0 0
37 9 1 0 0 0 0
28 14 1 0 0 0 0
37 30 1 0 0 0 0
29 17 1 0 0 0 0
29 23 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
5 42 1 6 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 45 1 6 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 49 1 1 0 0 0
10 50 1 6 0 0 0
11 51 1 0 0 0 0
12 52 1 1 0 0 0
14 53 1 1 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 1 0 0 0
38 84 1 0 0 0 0
M END
3D MOL for NP0015477 (Hypocriol A)
RDKit 3D
84 89 0 0 0 0 0 0 0 0999 V2000
8.3000 0.2057 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.6400 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 1.7375 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -0.1725 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.1291 -1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2848 -0.9311 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -1.7165 -2.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4051 -3.2178 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -1.5694 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 -1.4653 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0566 -2.5007 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -0.1684 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9753 0.3388 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 0.5528 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4312 1.8620 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.9068 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 0.7630 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4431 -0.1060 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 1.1004 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 -0.0848 1.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6378 0.4254 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 -1.1664 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.4956 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 -1.2217 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -1.3839 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -0.8459 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -1.0229 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -0.1394 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.0083 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 0.6405 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6081 1.0864 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.7464 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.6411 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3575 1.7774 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.7916 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.2755 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3643 -0.3660 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8706 -0.5638 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 -0.4727 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8370 -0.4200 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 1.0565 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.1345 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -1.6131 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.3786 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.5746 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -3.3269 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -3.5434 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -3.8265 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -2.4583 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -1.5059 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.3021 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.4033 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.1667 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 2.8803 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.0072 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.1271 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.3770 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.2535 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 2.0426 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 1.1278 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 0.0805 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 0.0131 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 1.5315 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5272 -0.6644 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.8967 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3653 -1.6992 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.6425 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -1.9472 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -1.9188 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -0.0902 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.2095 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 1.3671 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 2.0540 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.4532 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 1.6192 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.7343 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.7179 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.9421 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.6095 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 2.9470 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 3.7132 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 2.7986 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.2127 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -1.3608 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
20 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
12 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 1
33 35 1 0
33 36 1 0
36 37 1 0
37 38 1 1
36 5 1 0
37 9 1 0
28 14 1 0
37 30 1 0
29 17 1 0
29 23 1 0
1 39 1 0
1 40 1 0
1 41 1 0
5 42 1 6
6 43 1 0
6 44 1 0
7 45 1 6
8 46 1 0
8 47 1 0
8 48 1 0
9 49 1 1
10 50 1 6
11 51 1 0
12 52 1 1
14 53 1 1
16 54 1 0
16 55 1 0
18 56 1 0
18 57 1 0
18 58 1 0
19 59 1 0
19 60 1 0
21 61 1 0
21 62 1 0
21 63 1 0
22 64 1 0
22 65 1 0
22 66 1 0
24 67 1 0
25 68 1 0
27 69 1 0
27 70 1 0
27 71 1 0
31 72 1 0
31 73 1 0
31 74 1 0
32 75 1 0
32 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
35 80 1 0
35 81 1 0
35 82 1 0
36 83 1 1
38 84 1 0
M END
3D SDF for NP0015477 (Hypocriol A)
Mrv1652307042107103D
84 89 0 0 0 0 999 V2000
8.3000 0.2057 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.6400 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 1.7375 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -0.1725 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.1291 -1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2848 -0.9311 -2.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0594 -1.7165 -2.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4051 -3.2178 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -1.5694 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 -1.4653 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0566 -2.5007 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -0.1684 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9753 0.3388 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 0.5528 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4312 1.8620 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.9068 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0179 0.7630 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4431 -0.1060 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 1.1004 1.9611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2923 -0.0848 1.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6378 0.4254 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 -1.1664 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.4956 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 -1.2217 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -1.3839 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -0.8459 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -1.0229 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -0.1394 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.0083 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 0.6405 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6081 1.0864 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.7464 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2400 1.6411 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3575 1.7774 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.7916 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.2755 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3643 -0.3660 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8706 -0.5638 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 -0.4727 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8370 -0.4200 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 1.0565 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.1345 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -1.6131 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.3786 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.5746 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -3.3269 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -3.5434 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -3.8265 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -2.4583 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -1.5059 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.3021 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.4033 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.1667 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 2.8803 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.0072 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.1271 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.3770 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.2535 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 2.0426 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 1.1278 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 0.0805 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 0.0131 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 1.5315 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5272 -0.6644 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.8967 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3653 -1.6992 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.6425 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -1.9472 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -1.9188 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -0.0902 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.2095 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 1.3671 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 2.0540 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.4532 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 1.6192 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.7343 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.7179 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.9421 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.6095 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 2.9470 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 3.7132 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 2.7986 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.2127 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -1.3608 1.5709 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
2 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 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
12 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
36 5 1 0 0 0 0
37 9 1 0 0 0 0
28 14 1 0 0 0 0
37 30 1 0 0 0 0
29 17 1 0 0 0 0
29 23 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
5 42 1 6 0 0 0
6 43 1 0 0 0 0
6 44 1 0 0 0 0
7 45 1 6 0 0 0
8 46 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 49 1 1 0 0 0
10 50 1 6 0 0 0
11 51 1 0 0 0 0
12 52 1 1 0 0 0
14 53 1 1 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 1 0 0 0
38 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0015477
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@@]3(C4=C2C(=C([H])C([H])=C4C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-16-10-11-19-23-21(16)27(36-15-30(23,8)13-28(19,4)5)38-26-24(34)22-17(2)12-20(37-18(3)33)25-29(6,7)14-31(26,9)32(22,25)35/h10-11,17,20,22,24-27,34-35H,12-15H2,1-9H3/t17-,20+,22-,24-,25+,26+,27-,30-,31-,32-/m1/s1
> <INCHI_KEY>
QCDJKEPZRJXPPU-GVTXZQFVSA-N
> <FORMULA>
C32H46O6
> <MOLECULAR_WEIGHT>
526.714
> <EXACT_MASS>
526.329439201
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
60.172682113592955
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-{[(4S,7R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12),9-trien-7-yl]oxy}tricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate
> <ALOGPS_LOGP>
4.64
> <JCHEM_LOGP>
4.9146984840000005
> <ALOGPS_LOGS>
-5.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.197914289093749
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.489079445925807
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3121768689864854
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
144.34700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-{[(4S,7R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12),9-trien-7-yl]oxy}tricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0015477 (Hypocriol A)
RDKit 3D
84 89 0 0 0 0 0 0 0 0999 V2000
8.3000 0.2057 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9977 0.6400 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8899 1.7375 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -0.1725 -0.5709 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5932 0.1291 -1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2848 -0.9311 -2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0594 -1.7165 -2.0234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4051 -3.2178 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1587 -1.5694 -0.8529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6624 -1.4653 -1.2041 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0566 -2.5007 -0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1956 -0.1684 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9753 0.3388 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 0.5528 -0.1654 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4312 1.8620 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0986 1.9068 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0179 0.7630 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4431 -0.1060 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 1.1004 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2923 -0.0848 1.4382 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6378 0.4254 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3997 -1.1664 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -0.4956 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7670 -1.2217 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -1.3839 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 -0.8459 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -1.0229 -2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2349 -0.1394 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -0.0083 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 0.6405 -0.7151 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6081 1.0864 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 1.7464 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 1.6411 0.4977 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3575 1.7774 2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 2.7916 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6740 0.2755 0.0653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3643 -0.3660 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8706 -0.5638 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1061 -0.4727 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8370 -0.4200 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9261 1.0565 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.1345 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -1.6131 -2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.3786 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3962 -1.5746 -2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4338 -3.3269 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -3.5434 -3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7042 -3.8265 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2361 -2.4583 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -1.5059 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2621 -2.3021 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1000 -0.4033 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.1667 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 2.8803 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 2.0072 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -1.1271 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.3770 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -0.2535 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 2.0426 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5211 1.1278 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3668 0.0805 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 0.0131 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6099 1.5315 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5272 -0.6644 3.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5906 -1.8967 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3653 -1.6992 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7560 -1.6425 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9800 -1.9472 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8168 -1.9188 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8617 -0.0902 -2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9916 -1.2095 -3.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 1.3671 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0126 2.0540 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 0.4532 -2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 1.6192 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 2.7343 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8004 2.7179 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 0.9421 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 1.6095 2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 2.9470 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 3.7132 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9946 2.7986 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.2127 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3495 -1.3608 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
20 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
12 30 1 0
30 31 1 6
30 32 1 0
32 33 1 0
33 34 1 1
33 35 1 0
33 36 1 0
36 37 1 0
37 38 1 1
36 5 1 0
37 9 1 0
28 14 1 0
37 30 1 0
29 17 1 0
29 23 1 0
1 39 1 0
1 40 1 0
1 41 1 0
5 42 1 6
6 43 1 0
6 44 1 0
7 45 1 6
8 46 1 0
8 47 1 0
8 48 1 0
9 49 1 1
10 50 1 6
11 51 1 0
12 52 1 1
14 53 1 1
16 54 1 0
16 55 1 0
18 56 1 0
18 57 1 0
18 58 1 0
19 59 1 0
19 60 1 0
21 61 1 0
21 62 1 0
21 63 1 0
22 64 1 0
22 65 1 0
22 66 1 0
24 67 1 0
25 68 1 0
27 69 1 0
27 70 1 0
27 71 1 0
31 72 1 0
31 73 1 0
31 74 1 0
32 75 1 0
32 76 1 0
34 77 1 0
34 78 1 0
34 79 1 0
35 80 1 0
35 81 1 0
35 82 1 0
36 83 1 1
38 84 1 0
M END
PDB for NP0015477 (Hypocriol A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.300 0.206 -0.133 0.00 0.00 C+0 HETATM 2 C UNK 0 6.998 0.640 -0.700 0.00 0.00 C+0 HETATM 3 O UNK 0 6.890 1.738 -1.288 0.00 0.00 O+0 HETATM 4 O UNK 0 5.915 -0.173 -0.571 0.00 0.00 O+0 HETATM 5 C UNK 0 4.593 0.129 -1.072 0.00 0.00 C+0 HETATM 6 C UNK 0 4.285 -0.931 -2.084 0.00 0.00 C+0 HETATM 7 C UNK 0 3.059 -1.716 -2.023 0.00 0.00 C+0 HETATM 8 C UNK 0 3.405 -3.218 -2.133 0.00 0.00 C+0 HETATM 9 C UNK 0 2.159 -1.569 -0.853 0.00 0.00 C+0 HETATM 10 C UNK 0 0.662 -1.465 -1.204 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.057 -2.501 -0.630 0.00 0.00 O+0 HETATM 12 C UNK 0 0.196 -0.168 -0.581 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.975 0.339 -0.921 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.002 0.553 -0.165 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.431 1.862 0.086 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.099 1.907 1.323 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.018 0.763 1.581 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.443 -0.106 2.675 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.433 1.100 1.961 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.292 -0.085 1.438 0.00 0.00 C+0 HETATM 21 C UNK 0 -7.638 0.425 1.034 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.400 -1.166 2.473 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.516 -0.496 0.238 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.767 -1.222 -0.937 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.759 -1.384 -1.885 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.473 -0.846 -1.724 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.418 -1.023 -2.757 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.235 -0.139 -0.575 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.264 -0.008 0.332 0.00 0.00 C+0 HETATM 30 C UNK 0 1.431 0.641 -0.715 0.00 0.00 C+0 HETATM 31 C UNK 0 1.608 1.086 -2.082 0.00 0.00 C+0 HETATM 32 C UNK 0 1.719 1.746 0.233 0.00 0.00 C+0 HETATM 33 C UNK 0 3.240 1.641 0.498 0.00 0.00 C+0 HETATM 34 C UNK 0 3.357 1.777 2.029 0.00 0.00 C+0 HETATM 35 C UNK 0 3.977 2.792 -0.072 0.00 0.00 C+0 HETATM 36 C UNK 0 3.674 0.276 0.065 0.00 0.00 C+0 HETATM 37 C UNK 0 2.364 -0.366 -0.100 0.00 0.00 C+0 HETATM 38 O UNK 0 1.871 -0.564 1.221 0.00 0.00 O+0 HETATM 39 H UNK 0 8.106 -0.473 0.735 0.00 0.00 H+0 HETATM 40 H UNK 0 8.837 -0.420 -0.890 0.00 0.00 H+0 HETATM 41 H UNK 0 8.926 1.056 0.181 0.00 0.00 H+0 HETATM 42 H UNK 0 4.753 1.135 -1.526 0.00 0.00 H+0 HETATM 43 H UNK 0 5.178 -1.613 -2.242 0.00 0.00 H+0 HETATM 44 H UNK 0 4.286 -0.379 -3.081 0.00 0.00 H+0 HETATM 45 H UNK 0 2.396 -1.575 -2.933 0.00 0.00 H+0 HETATM 46 H UNK 0 4.434 -3.327 -1.684 0.00 0.00 H+0 HETATM 47 H UNK 0 3.471 -3.543 -3.171 0.00 0.00 H+0 HETATM 48 H UNK 0 2.704 -3.826 -1.530 0.00 0.00 H+0 HETATM 49 H UNK 0 2.236 -2.458 -0.171 0.00 0.00 H+0 HETATM 50 H UNK 0 0.513 -1.506 -2.293 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.262 -2.302 0.301 0.00 0.00 H+0 HETATM 52 H UNK 0 0.100 -0.403 0.517 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.784 0.167 0.888 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.660 2.880 1.348 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.315 2.007 2.103 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.203 -1.127 2.320 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.559 0.377 3.148 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.171 -0.254 3.515 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.719 2.043 1.475 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.521 1.128 3.059 0.00 0.00 H+0 HETATM 61 H UNK 0 -8.367 0.081 1.804 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.886 0.013 0.037 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.610 1.532 1.017 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.527 -0.664 3.472 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.591 -1.897 2.471 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.365 -1.699 2.301 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.756 -1.643 -1.073 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.980 -1.947 -2.783 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.817 -1.919 -2.625 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.862 -0.090 -2.982 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.992 -1.210 -3.723 0.00 0.00 H+0 HETATM 72 H UNK 0 2.581 1.367 -2.466 0.00 0.00 H+0 HETATM 73 H UNK 0 1.013 2.054 -2.169 0.00 0.00 H+0 HETATM 74 H UNK 0 1.127 0.453 -2.874 0.00 0.00 H+0 HETATM 75 H UNK 0 1.126 1.619 1.136 0.00 0.00 H+0 HETATM 76 H UNK 0 1.476 2.734 -0.202 0.00 0.00 H+0 HETATM 77 H UNK 0 3.800 2.718 2.337 0.00 0.00 H+0 HETATM 78 H UNK 0 4.039 0.942 2.361 0.00 0.00 H+0 HETATM 79 H UNK 0 2.414 1.609 2.541 0.00 0.00 H+0 HETATM 80 H UNK 0 3.937 2.947 -1.141 0.00 0.00 H+0 HETATM 81 H UNK 0 3.496 3.713 0.380 0.00 0.00 H+0 HETATM 82 H UNK 0 4.995 2.799 0.375 0.00 0.00 H+0 HETATM 83 H UNK 0 4.168 -0.213 0.965 0.00 0.00 H+0 HETATM 84 H UNK 0 2.349 -1.361 1.571 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 36 42 CONECT 6 5 7 43 44 CONECT 7 6 8 9 45 CONECT 8 7 46 47 48 CONECT 9 7 10 37 49 CONECT 10 9 11 12 50 CONECT 11 10 51 CONECT 12 10 13 30 52 CONECT 13 12 14 CONECT 14 13 15 28 53 CONECT 15 14 16 CONECT 16 15 17 54 55 CONECT 17 16 18 19 29 CONECT 18 17 56 57 58 CONECT 19 17 20 59 60 CONECT 20 19 21 22 23 CONECT 21 20 61 62 63 CONECT 22 20 64 65 66 CONECT 23 20 24 29 CONECT 24 23 25 67 CONECT 25 24 26 68 CONECT 26 25 27 28 CONECT 27 26 69 70 71 CONECT 28 26 29 14 CONECT 29 28 17 23 CONECT 30 12 31 32 37 CONECT 31 30 72 73 74 CONECT 32 30 33 75 76 CONECT 33 32 34 35 36 CONECT 34 33 77 78 79 CONECT 35 33 80 81 82 CONECT 36 33 37 5 83 CONECT 37 36 38 9 30 CONECT 38 37 84 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 10 CONECT 51 11 CONECT 52 12 CONECT 53 14 CONECT 54 16 CONECT 55 16 CONECT 56 18 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 19 CONECT 61 21 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 22 CONECT 66 22 CONECT 67 24 CONECT 68 25 CONECT 69 27 CONECT 70 27 CONECT 71 27 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 CONECT 77 34 CONECT 78 34 CONECT 79 34 CONECT 80 35 CONECT 81 35 CONECT 82 35 CONECT 83 36 CONECT 84 38 MASTER 0 0 0 0 0 0 0 0 84 0 178 0 END SMILES for NP0015477 (Hypocriol A)[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])OC([H])([H])[C@@]3(C4=C2C(=C([H])C([H])=C4C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@]23O[H] INCHI for NP0015477 (Hypocriol A)InChI=1S/C32H46O6/c1-16-10-11-19-23-21(16)27(36-15-30(23,8)13-28(19,4)5)38-26-24(34)22-17(2)12-20(37-18(3)33)25-29(6,7)14-31(26,9)32(22,25)35/h10-11,17,20,22,24-27,34-35H,12-15H2,1-9H3/t17-,20+,22-,24-,25+,26+,27-,30-,31-,32-/m1/s1 3D Structure for NP0015477 (Hypocriol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H46O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 526.7140 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 526.32944 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-{[(4S,7R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12),9-trien-7-yl]oxy}tricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,3R,4R,7R,8S,10R,11R)-2,11-dihydroxy-4,6,6,10-tetramethyl-3-{[(4S,7R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12),9-trien-7-yl]oxy}tricyclo[5.3.1.0^{4,11}]undecan-8-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O[C@H]4OC[C@@]5(C)CC(C)(C)C6=C5C4=C(C)C=C6)[C@H](O)[C@@H]1[C@@]23O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H46O6/c1-16-10-11-19-23-21(16)27(36-15-30(23,8)13-28(19,4)5)38-26-24(34)22-17(2)12-20(37-18(3)33)25-29(6,7)14-31(26,9)32(22,25)35/h10-11,17,20,22,24-27,34-35H,12-15H2,1-9H3/t17-,20+,22-,24-,25+,26+,27-,30-,31-,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QCDJKEPZRJXPPU-GVTXZQFVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76822134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132525302 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
