Showing NP-Card for 21beta-hydroxy-beta-amyrenone (NP0025320)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:28:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 21beta-hydroxy-beta-amyrenone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 21Beta-hydroxyolean-12-en-3-one is also known as 21beta-hydroxy-beta-amyrenone. 21Beta-hydroxyolean-12-en-3-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 21beta-hydroxy-beta-amyrenone is found in Hippocratea excelsa and Semialarium mexicanum. 21beta-hydroxy-beta-amyrenone was first documented in 2008 (Caceres-Castillo, D., et al.). Based on a literature review very few articles have been published on 21beta-hydroxyolean-12-en-3-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025320 (21beta-hydroxy-beta-amyrenone )
Mrv1652306192119283D
80 84 0 0 0 0 999 V2000
0.4170 0.9835 -6.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -0.3678 -5.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 -1.4521 -6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -0.7057 -5.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.3505 -6.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.5838 -4.6329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8570 -0.9929 -3.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6601 -0.0205 -2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1727 1.4057 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.4249 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8355 0.3116 -3.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2422 -0.0307 -2.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1732 0.3260 -0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 1.8807 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -0.2149 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3242 0.1899 -0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8949 0.1192 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -0.1049 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.1168 2.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5611 -1.5456 3.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.6629 5.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3482 -3.1564 5.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.9571 5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.0821 5.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3194 -1.1159 6.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 0.3568 4.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9384 0.5694 3.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8269 2.1025 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.0105 2.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8739 0.2223 1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5281 -0.3414 0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7084 -1.8879 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 1.8115 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 1.2249 -5.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.9681 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -1.2770 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.4527 -5.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -1.4739 -7.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.7513 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -2.5610 -4.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.8437 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -0.4794 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.1406 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 1.4355 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.7709 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -1.4872 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.0058 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.3949 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -1.1005 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 0.4716 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 2.3690 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.2935 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 2.2325 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -1.3062 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.2169 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.4552 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 0.2859 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.4810 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -1.9119 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -2.2333 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -3.2931 6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -3.7210 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.6103 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -1.3726 5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.1176 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.0856 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -1.7110 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -0.7769 6.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.0077 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.6973 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.5323 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 2.5982 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 2.3755 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -1.0552 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.5016 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 1.2931 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 -0.2352 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.3208 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -2.4111 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -2.1781 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0 0 0 0
19 27 1 0 0 0 0
8 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
6 4 1 0 0 0 0
6 7 1 0 0 0 0
4 2 1 0 0 0 0
2 10 1 0 0 0 0
8 7 1 0 0 0 0
19 20 1 0 0 0 0
27 28 1 1 0 0 0
27 26 1 0 0 0 0
13 14 1 1 0 0 0
26 24 1 0 0 0 0
8 9 1 1 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
31 32 1 6 0 0 0
18 31 1 0 0 0 0
21 22 1 1 0 0 0
18 19 1 0 0 0 0
4 5 2 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
17 16 1 0 0 0 0
29 27 1 0 0 0 0
15 13 1 0 0 0 0
2 1 1 6 0 0 0
15 16 1 0 0 0 0
21 23 1 0 0 0 0
13 31 1 0 0 0 0
2 3 1 0 0 0 0
18 17 2 0 0 0 0
24 25 1 0 0 0 0
19 58 1 1 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
24 67 1 6 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
15 54 1 6 0 0 0
10 46 1 1 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
25 68 1 0 0 0 0
M END
3D MOL for NP0025320 (21beta-hydroxy-beta-amyrenone )
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
0.4170 0.9835 -6.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -0.3678 -5.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 -1.4521 -6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -0.7057 -5.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.3505 -6.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.5838 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.9929 -3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -0.0205 -2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1727 1.4057 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.4249 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8355 0.3116 -3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -0.0307 -2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1732 0.3260 -0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 1.8807 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -0.2149 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3242 0.1899 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 0.1192 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -0.1049 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.1168 2.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5611 -1.5456 3.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -1.6629 5.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3482 -3.1564 5.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.9571 5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.0821 5.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3194 -1.1159 6.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 0.3568 4.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 0.5694 3.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8269 2.1025 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.0105 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 0.2223 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -0.3414 0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7084 -1.8879 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 1.8115 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 1.2249 -5.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.9681 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -1.2770 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.4527 -5.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -1.4739 -7.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.7513 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -2.5610 -4.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.8437 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -0.4794 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.1406 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 1.4355 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.7709 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -1.4872 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.0058 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.3949 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -1.1005 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 0.4716 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 2.3690 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.2935 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 2.2325 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -1.3062 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.2169 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.4552 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 0.2859 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.4810 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -1.9119 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -2.2333 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -3.2931 6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -3.7210 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.6103 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -1.3726 5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.1176 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.0856 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -1.7110 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -0.7769 6.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.0077 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.6973 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.5323 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 2.5982 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 2.3755 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -1.0552 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.5016 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 1.2931 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 -0.2352 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.3208 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -2.4111 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -2.1781 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0
19 27 1 0
8 15 1 0
10 11 1 0
11 12 1 0
12 13 1 0
6 4 1 0
6 7 1 0
4 2 1 0
2 10 1 0
8 7 1 0
19 20 1 0
27 28 1 1
27 26 1 0
13 14 1 1
26 24 1 0
8 9 1 1
24 21 1 0
21 20 1 0
31 32 1 6
18 31 1 0
21 22 1 1
18 19 1 0
4 5 2 0
31 30 1 0
30 29 1 0
17 16 1 0
29 27 1 0
15 13 1 0
2 1 1 6
15 16 1 0
21 23 1 0
13 31 1 0
2 3 1 0
18 17 2 0
24 25 1 0
19 58 1 1
26 69 1 0
26 70 1 0
24 67 1 6
20 59 1 0
20 60 1 0
30 76 1 0
30 77 1 0
29 74 1 0
29 75 1 0
15 54 1 6
10 46 1 1
11 47 1 0
11 48 1 0
12 49 1 0
12 50 1 0
6 39 1 0
6 40 1 0
7 41 1 0
7 42 1 0
28 71 1 0
28 72 1 0
28 73 1 0
14 51 1 0
14 52 1 0
14 53 1 0
9 43 1 0
9 44 1 0
9 45 1 0
32 78 1 0
32 79 1 0
32 80 1 0
22 61 1 0
22 62 1 0
22 63 1 0
16 55 1 0
16 56 1 0
17 57 1 0
1 33 1 0
1 34 1 0
1 35 1 0
23 64 1 0
23 65 1 0
23 66 1 0
3 36 1 0
3 37 1 0
3 38 1 0
25 68 1 0
M END
3D SDF for NP0025320 (21beta-hydroxy-beta-amyrenone )
Mrv1652306192119283D
80 84 0 0 0 0 999 V2000
0.4170 0.9835 -6.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -0.3678 -5.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 -1.4521 -6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -0.7057 -5.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.3505 -6.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.5838 -4.6329 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8570 -0.9929 -3.2272 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6601 -0.0205 -2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1727 1.4057 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.4249 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8355 0.3116 -3.4580 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2422 -0.0307 -2.0262 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1732 0.3260 -0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 1.8807 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -0.2149 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3242 0.1899 -0.3961 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8949 0.1192 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -0.1049 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.1168 2.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5611 -1.5456 3.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3131 -1.6629 5.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3482 -3.1564 5.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.9571 5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.0821 5.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3194 -1.1159 6.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 0.3568 4.9119 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9384 0.5694 3.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8269 2.1025 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.0105 2.5490 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8739 0.2223 1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5281 -0.3414 0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7084 -1.8879 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 1.8115 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 1.2249 -5.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.9681 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -1.2770 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.4527 -5.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -1.4739 -7.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.7513 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -2.5610 -4.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.8437 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -0.4794 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.1406 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 1.4355 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.7709 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -1.4872 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.0058 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.3949 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -1.1005 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 0.4716 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 2.3690 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.2935 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 2.2325 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -1.3062 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.2169 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.4552 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 0.2859 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.4810 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -1.9119 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -2.2333 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -3.2931 6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -3.7210 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.6103 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -1.3726 5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.1176 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.0856 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -1.7110 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -0.7769 6.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.0077 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.6973 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.5323 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 2.5982 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 2.3755 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -1.0552 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.5016 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 1.2931 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 -0.2352 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.3208 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -2.4111 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -2.1781 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0 0 0 0
19 27 1 0 0 0 0
8 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
6 4 1 0 0 0 0
6 7 1 0 0 0 0
4 2 1 0 0 0 0
2 10 1 0 0 0 0
8 7 1 0 0 0 0
19 20 1 0 0 0 0
27 28 1 1 0 0 0
27 26 1 0 0 0 0
13 14 1 1 0 0 0
26 24 1 0 0 0 0
8 9 1 1 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
31 32 1 6 0 0 0
18 31 1 0 0 0 0
21 22 1 1 0 0 0
18 19 1 0 0 0 0
4 5 2 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
17 16 1 0 0 0 0
29 27 1 0 0 0 0
15 13 1 0 0 0 0
2 1 1 6 0 0 0
15 16 1 0 0 0 0
21 23 1 0 0 0 0
13 31 1 0 0 0 0
2 3 1 0 0 0 0
18 17 2 0 0 0 0
24 25 1 0 0 0 0
19 58 1 1 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
24 67 1 6 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
15 54 1 6 0 0 0
10 46 1 1 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
6 39 1 0 0 0 0
6 40 1 0 0 0 0
7 41 1 0 0 0 0
7 42 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
14 53 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
9 45 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
25 68 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025320
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1
> <INCHI_KEY>
CYAGVDMNRPMVDV-ZMIVVTAWSA-N
> <FORMULA>
C30H48O2
> <MOLECULAR_WEIGHT>
440.712
> <EXACT_MASS>
440.365430786
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
54.03702433549587
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one
> <ALOGPS_LOGP>
6.77
> <JCHEM_LOGP>
6.735857472999999
> <ALOGPS_LOGS>
-6.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.958292729861437
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.87658659766863
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6657809541529015
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
132.6005
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.45e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0025320 (21beta-hydroxy-beta-amyrenone )
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
0.4170 0.9835 -6.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7507 -0.3678 -5.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 -1.4521 -6.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -0.7057 -5.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -0.3505 -6.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 -1.5838 -4.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 -0.9929 -3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 -0.0205 -2.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1727 1.4057 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -0.4249 -3.8579 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8355 0.3116 -3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -0.0307 -2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1732 0.3260 -0.9582 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1512 1.8807 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 -0.2149 -1.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3242 0.1899 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 0.1192 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -0.1049 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -0.1168 2.9978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5611 -1.5456 3.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3131 -1.6629 5.0850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3482 -3.1564 5.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -0.9571 5.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -1.0821 5.4028 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3194 -1.1159 6.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 0.3568 4.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9384 0.5694 3.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8269 2.1025 3.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 0.0105 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 0.2223 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -0.3414 0.4968 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7084 -1.8879 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 1.8115 -5.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 1.2249 -5.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6539 0.9681 -7.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1518 -1.2770 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1419 -2.4527 -5.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1534 -1.4739 -7.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 -1.7513 -4.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4083 -2.5610 -4.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8453 -1.8437 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -0.4794 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3729 2.1406 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 1.4355 -4.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 1.7709 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 -1.4872 -3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 0.0058 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7357 1.3949 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4615 -1.1005 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1902 0.4716 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 2.3690 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.2935 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4481 2.2325 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 -1.3062 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 1.2169 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 -0.4552 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6948 0.2859 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.4810 3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -1.9119 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -2.2333 3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -3.2931 6.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -3.7210 4.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 -3.6103 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 -1.3726 5.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.1176 5.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.0856 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 -1.7110 4.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2172 -0.7769 6.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 1.0077 5.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 0.6973 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.5323 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7771 2.5982 3.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5478 2.3755 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2484 -1.0552 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 0.5016 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 1.2931 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 -0.2352 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -2.3208 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2319 -2.4111 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 -2.1781 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0
19 27 1 0
8 15 1 0
10 11 1 0
11 12 1 0
12 13 1 0
6 4 1 0
6 7 1 0
4 2 1 0
2 10 1 0
8 7 1 0
19 20 1 0
27 28 1 1
27 26 1 0
13 14 1 1
26 24 1 0
8 9 1 1
24 21 1 0
21 20 1 0
31 32 1 6
18 31 1 0
21 22 1 1
18 19 1 0
4 5 2 0
31 30 1 0
30 29 1 0
17 16 1 0
29 27 1 0
15 13 1 0
2 1 1 6
15 16 1 0
21 23 1 0
13 31 1 0
2 3 1 0
18 17 2 0
24 25 1 0
19 58 1 1
26 69 1 0
26 70 1 0
24 67 1 6
20 59 1 0
20 60 1 0
30 76 1 0
30 77 1 0
29 74 1 0
29 75 1 0
15 54 1 6
10 46 1 1
11 47 1 0
11 48 1 0
12 49 1 0
12 50 1 0
6 39 1 0
6 40 1 0
7 41 1 0
7 42 1 0
28 71 1 0
28 72 1 0
28 73 1 0
14 51 1 0
14 52 1 0
14 53 1 0
9 43 1 0
9 44 1 0
9 45 1 0
32 78 1 0
32 79 1 0
32 80 1 0
22 61 1 0
22 62 1 0
22 63 1 0
16 55 1 0
16 56 1 0
17 57 1 0
1 33 1 0
1 34 1 0
1 35 1 0
23 64 1 0
23 65 1 0
23 66 1 0
3 36 1 0
3 37 1 0
3 38 1 0
25 68 1 0
M END
PDB for NP0025320 (21beta-hydroxy-beta-amyrenone )HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.417 0.984 -6.062 0.00 0.00 C+0 HETATM 2 C UNK 0 0.751 -0.368 -5.400 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.076 -1.452 -6.125 0.00 0.00 C+0 HETATM 4 C UNK 0 2.225 -0.706 -5.652 0.00 0.00 C+0 HETATM 5 O UNK 0 2.821 -0.351 -6.670 0.00 0.00 O+0 HETATM 6 C UNK 0 2.904 -1.584 -4.633 0.00 0.00 C+0 HETATM 7 C UNK 0 2.857 -0.993 -3.227 0.00 0.00 C+0 HETATM 8 C UNK 0 1.660 -0.021 -2.937 0.00 0.00 C+0 HETATM 9 C UNK 0 2.173 1.406 -3.257 0.00 0.00 C+0 HETATM 10 C UNK 0 0.456 -0.425 -3.858 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.836 0.312 -3.458 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.242 -0.031 -2.026 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.173 0.326 -0.958 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.151 1.881 -0.834 0.00 0.00 C+0 HETATM 15 C UNK 0 1.234 -0.215 -1.414 0.00 0.00 C+0 HETATM 16 C UNK 0 2.324 0.190 -0.396 0.00 0.00 C+0 HETATM 17 C UNK 0 1.895 0.119 1.040 0.00 0.00 C+0 HETATM 18 C UNK 0 0.640 -0.105 1.482 0.00 0.00 C+0 HETATM 19 C UNK 0 0.394 -0.117 2.998 0.00 0.00 C+0 HETATM 20 C UNK 0 0.561 -1.546 3.565 0.00 0.00 C+0 HETATM 21 C UNK 0 0.313 -1.663 5.085 0.00 0.00 C+0 HETATM 22 C UNK 0 0.348 -3.156 5.477 0.00 0.00 C+0 HETATM 23 C UNK 0 1.434 -0.957 5.876 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.083 -1.082 5.403 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.319 -1.116 6.810 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.246 0.357 4.912 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.938 0.569 3.407 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.827 2.103 3.201 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.096 0.011 2.549 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.874 0.222 1.047 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.528 -0.341 0.497 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.708 -1.888 0.388 0.00 0.00 C+0 HETATM 33 H UNK 0 0.985 1.812 -5.632 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.648 1.225 -5.982 0.00 0.00 H+0 HETATM 35 H UNK 0 0.654 0.968 -7.133 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.152 -1.277 -6.019 0.00 0.00 H+0 HETATM 37 H UNK 0 0.142 -2.453 -5.735 0.00 0.00 H+0 HETATM 38 H UNK 0 0.153 -1.474 -7.197 0.00 0.00 H+0 HETATM 39 H UNK 0 3.945 -1.751 -4.932 0.00 0.00 H+0 HETATM 40 H UNK 0 2.408 -2.561 -4.654 0.00 0.00 H+0 HETATM 41 H UNK 0 2.845 -1.844 -2.534 0.00 0.00 H+0 HETATM 42 H UNK 0 3.807 -0.479 -3.024 0.00 0.00 H+0 HETATM 43 H UNK 0 1.373 2.141 -3.341 0.00 0.00 H+0 HETATM 44 H UNK 0 2.714 1.436 -4.208 0.00 0.00 H+0 HETATM 45 H UNK 0 2.888 1.771 -2.517 0.00 0.00 H+0 HETATM 46 H UNK 0 0.270 -1.487 -3.628 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.656 0.006 -4.117 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.736 1.395 -3.574 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.462 -1.101 -2.024 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.190 0.472 -1.798 0.00 0.00 H+0 HETATM 51 H UNK 0 0.245 2.369 -1.721 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.158 2.293 -0.714 0.00 0.00 H+0 HETATM 53 H UNK 0 0.448 2.232 0.009 0.00 0.00 H+0 HETATM 54 H UNK 0 1.148 -1.306 -1.326 0.00 0.00 H+0 HETATM 55 H UNK 0 2.660 1.217 -0.563 0.00 0.00 H+0 HETATM 56 H UNK 0 3.201 -0.455 -0.522 0.00 0.00 H+0 HETATM 57 H UNK 0 2.695 0.286 1.760 0.00 0.00 H+0 HETATM 58 H UNK 0 1.195 0.481 3.457 0.00 0.00 H+0 HETATM 59 H UNK 0 1.570 -1.912 3.331 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.124 -2.233 3.065 0.00 0.00 H+0 HETATM 61 H UNK 0 0.200 -3.293 6.554 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.436 -3.721 4.960 0.00 0.00 H+0 HETATM 63 H UNK 0 1.311 -3.610 5.215 0.00 0.00 H+0 HETATM 64 H UNK 0 2.415 -1.373 5.616 0.00 0.00 H+0 HETATM 65 H UNK 0 1.476 0.118 5.679 0.00 0.00 H+0 HETATM 66 H UNK 0 1.302 -1.086 6.956 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.854 -1.711 4.940 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.217 -0.777 6.967 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.606 1.008 5.524 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.266 0.697 5.137 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.063 2.532 3.860 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.777 2.598 3.431 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.548 2.376 2.181 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.248 -1.055 2.749 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.037 0.502 2.830 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.970 1.293 0.860 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.713 -0.235 0.507 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.113 -2.321 1.305 0.00 0.00 H+0 HETATM 79 H UNK 0 0.232 -2.411 0.188 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.426 -2.178 -0.382 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 4 10 1 3 CONECT 3 2 36 37 38 CONECT 4 6 2 5 CONECT 5 4 CONECT 6 4 7 39 40 CONECT 7 6 8 41 42 CONECT 8 10 15 7 9 CONECT 9 8 43 44 45 CONECT 10 8 11 2 46 CONECT 11 10 12 47 48 CONECT 12 11 13 49 50 CONECT 13 12 14 15 31 CONECT 14 13 51 52 53 CONECT 15 8 13 16 54 CONECT 16 17 15 55 56 CONECT 17 16 18 57 CONECT 18 31 19 17 CONECT 19 27 20 18 58 CONECT 20 19 21 59 60 CONECT 21 24 20 22 23 CONECT 22 21 61 62 63 CONECT 23 21 64 65 66 CONECT 24 26 21 25 67 CONECT 25 24 68 CONECT 26 27 24 69 70 CONECT 27 19 28 26 29 CONECT 28 27 71 72 73 CONECT 29 30 27 74 75 CONECT 30 31 29 76 77 CONECT 31 32 18 30 13 CONECT 32 31 78 79 80 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 3 CONECT 38 3 CONECT 39 6 CONECT 40 6 CONECT 41 7 CONECT 42 7 CONECT 43 9 CONECT 44 9 CONECT 45 9 CONECT 46 10 CONECT 47 11 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 14 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 19 CONECT 59 20 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 22 CONECT 64 23 CONECT 65 23 CONECT 66 23 CONECT 67 24 CONECT 68 25 CONECT 69 26 CONECT 70 26 CONECT 71 28 CONECT 72 28 CONECT 73 28 CONECT 74 29 CONECT 75 29 CONECT 76 30 CONECT 77 30 CONECT 78 32 CONECT 79 32 CONECT 80 32 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0025320 (21beta-hydroxy-beta-amyrenone )[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025320 (21beta-hydroxy-beta-amyrenone )InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1 3D Structure for NP0025320 (21beta-hydroxy-beta-amyrenone ) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H48O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 440.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 440.36543 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CYAGVDMNRPMVDV-ZMIVVTAWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17614130 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 66049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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