Showing NP-Card for walsucochinoid A (NP0041436)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:21:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041436 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | walsucochinoid A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | walsucochinoid A is found in Walsura cochinchinensis. walsucochinoid A was first documented in 2012 (Han, M.-L., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0041436 (walsucochinoid A)
Mrv1652306212101213D
78 83 0 0 0 0 999 V2000
0.0644 6.7158 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 7.0227 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 5.8671 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 5.1032 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 3.9416 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 3.5454 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 4.3313 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 3.8959 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 5.5104 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 6.3478 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 6.0538 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 7.2020 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 8.1842 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 7.6620 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 2.2176 -1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4001 1.7043 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3428 2.9690 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7183 3.5636 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 2.6481 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3683 2.4111 1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.3751 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3713 0.8272 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -0.6356 0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1745 -0.9898 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 -1.1262 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 -2.2224 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0511 -3.4179 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -4.5626 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -4.6423 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -5.7200 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1682 -6.1488 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -6.8886 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.1949 -1.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1641 -0.8860 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3537 -0.8696 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.4104 -1.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2083 0.5431 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 0.2305 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9074 6.1519 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 7.6618 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 6.1661 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 5.4135 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 3.3757 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 3.2213 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 4.7490 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 5.1217 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 7.4707 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 8.3345 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.5531 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.3775 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.4473 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 4.5815 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 3.6342 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 3.0031 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 3.4849 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 1.9749 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 1.6090 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -1.0406 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.9667 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -1.3993 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 -0.2105 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.9134 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.2096 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -5.3752 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -6.9791 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -5.3226 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 -6.4683 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -6.5737 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -7.2892 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -7.7011 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.3829 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -3.0427 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.9067 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.6708 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 -0.4274 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.0871 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 1.0469 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 0.1189 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
26 27 1 0 0 0 0
5 4 1 0 0 0 0
19 21 1 0 0 0 0
4 3 2 0 0 0 0
36 16 1 0 0 0 0
3 9 1 0 0 0 0
38 21 1 0 0 0 0
9 7 2 0 0 0 0
7 6 1 0 0 0 0
23 22 1 0 0 0 0
19 17 1 0 0 0 0
3 2 1 0 0 0 0
21 22 1 0 0 0 0
9 10 1 0 0 0 0
7 8 1 0 0 0 0
10 14 2 0 0 0 0
24 23 1 0 0 0 0
36 37 1 6 0 0 0
24 25 1 6 0 0 0
38 36 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
11 10 1 0 0 0 0
38 78 1 1 0 0 0
17 18 1 6 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
38 24 1 0 0 0 0
16 51 1 1 0 0 0
36 34 1 0 0 0 0
34 35 1 0 0 0 0
34 33 1 0 0 0 0
27 28 1 0 0 0 0
17 5 1 0 0 0 0
28 30 1 0 0 0 0
6 15 1 0 0 0 0
30 31 1 0 0 0 0
15 16 1 0 0 0 0
30 32 1 0 0 0 0
33 26 1 0 0 0 0
28 29 2 0 0 0 0
26 24 1 0 0 0 0
2 1 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
34 73 1 6 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
26 63 1 1 0 0 0
19 55 1 1 0 0 0
21 57 1 6 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
4 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
14 48 1 0 0 0 0
12 47 1 0 0 0 0
11 46 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
20 56 1 0 0 0 0
35 74 1 0 0 0 0
30 64 1 6 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 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
M END
3D MOL for NP0041436 (walsucochinoid A)
RDKit 3D
78 83 0 0 0 0 0 0 0 0999 V2000
0.0644 6.7158 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 7.0227 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 5.8671 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 5.1032 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 3.9416 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 3.5454 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 4.3313 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 3.8959 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 5.5104 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 6.3478 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 6.0538 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 7.2020 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 8.1842 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 7.6620 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 2.2176 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 1.7043 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3428 2.9690 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7183 3.5636 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 2.6481 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3683 2.4111 1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.3751 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3713 0.8272 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -0.6356 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -0.9898 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 -1.1262 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 -2.2224 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0511 -3.4179 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -4.5626 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -4.6423 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -5.7200 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1682 -6.1488 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -6.8886 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.1949 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -0.8860 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3537 -0.8696 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.4104 -1.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2083 0.5431 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 0.2305 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9074 6.1519 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 7.6618 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 6.1661 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 5.4135 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 3.3757 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 3.2213 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 4.7490 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 5.1217 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 7.4707 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 8.3345 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.5531 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.3775 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.4473 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 4.5815 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 3.6342 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 3.0031 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 3.4849 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 1.9749 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 1.6090 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -1.0406 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.9667 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -1.3993 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 -0.2105 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.9134 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.2096 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -5.3752 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -6.9791 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -5.3226 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 -6.4683 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -6.5737 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -7.2892 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -7.7011 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.3829 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -3.0427 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.9067 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.6708 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 -0.4274 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.0871 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 1.0469 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 0.1189 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0
26 27 1 0
5 4 1 0
19 21 1 0
4 3 2 0
36 16 1 0
3 9 1 0
38 21 1 0
9 7 2 0
7 6 1 0
23 22 1 0
19 17 1 0
3 2 1 0
21 22 1 0
9 10 1 0
7 8 1 0
10 14 2 0
24 23 1 0
36 37 1 6
24 25 1 6
38 36 1 0
14 13 1 0
13 12 1 0
12 11 2 0
11 10 1 0
38 78 1 1
17 18 1 6
16 17 1 0
19 20 1 0
38 24 1 0
16 51 1 1
36 34 1 0
34 35 1 0
34 33 1 0
27 28 1 0
17 5 1 0
28 30 1 0
6 15 1 0
30 31 1 0
15 16 1 0
30 32 1 0
33 26 1 0
28 29 2 0
26 24 1 0
2 1 1 0
37 75 1 0
37 76 1 0
37 77 1 0
34 73 1 6
33 71 1 0
33 72 1 0
26 63 1 1
19 55 1 1
21 57 1 6
23 58 1 0
23 59 1 0
25 60 1 0
25 61 1 0
25 62 1 0
15 49 1 0
15 50 1 0
4 42 1 0
8 43 1 0
8 44 1 0
8 45 1 0
14 48 1 0
12 47 1 0
11 46 1 0
18 52 1 0
18 53 1 0
18 54 1 0
20 56 1 0
35 74 1 0
30 64 1 6
31 65 1 0
31 66 1 0
31 67 1 0
32 68 1 0
32 69 1 0
32 70 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
3D SDF for NP0041436 (walsucochinoid A)
Mrv1652306212101213D
78 83 0 0 0 0 999 V2000
0.0644 6.7158 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 7.0227 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 5.8671 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 5.1032 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 3.9416 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 3.5454 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 4.3313 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 3.8959 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 5.5104 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 6.3478 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 6.0538 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 7.2020 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 8.1842 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 7.6620 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 2.2176 -1.0161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4001 1.7043 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3428 2.9690 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7183 3.5636 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 2.6481 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3683 2.4111 1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.3751 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3713 0.8272 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -0.6356 0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1745 -0.9898 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 -1.1262 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 -2.2224 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0511 -3.4179 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -4.5626 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -4.6423 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -5.7200 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1682 -6.1488 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -6.8886 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.1949 -1.1074 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1641 -0.8860 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3537 -0.8696 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.4104 -1.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2083 0.5431 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 0.2305 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9074 6.1519 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 7.6618 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 6.1661 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 5.4135 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 3.3757 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 3.2213 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 4.7490 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 5.1217 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 7.4707 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 8.3345 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.5531 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.3775 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.4473 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 4.5815 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 3.6342 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 3.0031 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 3.4849 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 1.9749 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 1.6090 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -1.0406 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.9667 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -1.3993 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 -0.2105 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.9134 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.2096 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -5.3752 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -6.9791 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -5.3226 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 -6.4683 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -6.5737 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -7.2892 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -7.7011 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.3829 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -3.0427 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.9067 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.6708 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 -0.4274 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.0871 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 1.0469 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 0.1189 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
26 27 1 0 0 0 0
5 4 1 0 0 0 0
19 21 1 0 0 0 0
4 3 2 0 0 0 0
36 16 1 0 0 0 0
3 9 1 0 0 0 0
38 21 1 0 0 0 0
9 7 2 0 0 0 0
7 6 1 0 0 0 0
23 22 1 0 0 0 0
19 17 1 0 0 0 0
3 2 1 0 0 0 0
21 22 1 0 0 0 0
9 10 1 0 0 0 0
7 8 1 0 0 0 0
10 14 2 0 0 0 0
24 23 1 0 0 0 0
36 37 1 6 0 0 0
24 25 1 6 0 0 0
38 36 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 2 0 0 0 0
11 10 1 0 0 0 0
38 78 1 1 0 0 0
17 18 1 6 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
38 24 1 0 0 0 0
16 51 1 1 0 0 0
36 34 1 0 0 0 0
34 35 1 0 0 0 0
34 33 1 0 0 0 0
27 28 1 0 0 0 0
17 5 1 0 0 0 0
28 30 1 0 0 0 0
6 15 1 0 0 0 0
30 31 1 0 0 0 0
15 16 1 0 0 0 0
30 32 1 0 0 0 0
33 26 1 0 0 0 0
28 29 2 0 0 0 0
26 24 1 0 0 0 0
2 1 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
34 73 1 6 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
26 63 1 1 0 0 0
19 55 1 1 0 0 0
21 57 1 6 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
4 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
14 48 1 0 0 0 0
12 47 1 0 0 0 0
11 46 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
20 56 1 0 0 0 0
35 74 1 0 0 0 0
30 64 1 6 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 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
M END
> <DATABASE_ID>
NP0041436
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(C4=C([H])OC([H])=C4[H])=C2C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H40O7/c1-15(2)28(34)38-23-12-22(32)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(35-7)11-19(18)30(21,5)27(33)25-26(31)29(23,4)14-37-25/h8-9,11,13,15,21-23,25-27,32-33H,10,12,14H2,1-7H3/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1
> <INCHI_KEY>
FFVWKLUGSFSAIP-DWMFZLASSA-N
> <FORMULA>
C31H40O7
> <MOLECULAR_WEIGHT>
524.654
> <EXACT_MASS>
524.277403628
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
59.065581776644684
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate
> <ALOGPS_LOGP>
4.62
> <JCHEM_LOGP>
4.113614926666667
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.644852437662376
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584297475344421
> <JCHEM_PKA_STRONGEST_BASIC>
-2.854895710506487
> <JCHEM_POLAR_SURFACE_AREA>
98.36
> <JCHEM_REFRACTIVITY>
141.466
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041436 (walsucochinoid A)
RDKit 3D
78 83 0 0 0 0 0 0 0 0999 V2000
0.0644 6.7158 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2639 7.0227 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5187 5.8671 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 5.1032 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3334 3.9416 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9871 3.5454 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 4.3313 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4774 3.8959 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 5.5104 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 6.3478 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 6.0538 2.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 7.2020 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 8.1842 1.4343 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1239 7.6620 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 2.2176 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 1.7043 -0.5775 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3428 2.9690 -0.5513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7183 3.5636 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6456 2.6481 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3683 2.4111 1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 1.3751 -0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3713 0.8272 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 -0.6356 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -0.9898 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8429 -1.1262 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 -2.2224 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0511 -3.4179 -0.5917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -4.5626 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6957 -4.6423 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -5.7200 -0.3977 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1682 -6.1488 -1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -6.8886 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 -2.1949 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 -0.8860 -0.9446 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3537 -0.8696 0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 0.4104 -1.2121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2083 0.5431 -2.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 0.2305 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9074 6.1519 3.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0098 7.6618 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 6.1661 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5878 5.4135 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9567 3.3757 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4609 3.2213 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 4.7490 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2430 5.1217 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 7.4707 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 8.3345 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.5531 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0659 2.3775 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 1.4473 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 4.5815 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 3.6342 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 3.0031 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3522 3.4849 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 1.9749 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7142 1.6090 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2598 -1.0406 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -0.9667 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1364 -1.3993 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 -0.2105 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -1.9134 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0674 -2.2096 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 -5.3752 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 -6.9791 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -5.3226 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 -6.4683 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6339 -6.5737 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3735 -7.2892 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 -7.7011 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -2.3829 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 -3.0427 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 -0.9067 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8920 -1.6708 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2353 -0.4274 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.0871 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 1.0469 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 0.1189 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0
26 27 1 0
5 4 1 0
19 21 1 0
4 3 2 0
36 16 1 0
3 9 1 0
38 21 1 0
9 7 2 0
7 6 1 0
23 22 1 0
19 17 1 0
3 2 1 0
21 22 1 0
9 10 1 0
7 8 1 0
10 14 2 0
24 23 1 0
36 37 1 6
24 25 1 6
38 36 1 0
14 13 1 0
13 12 1 0
12 11 2 0
11 10 1 0
38 78 1 1
17 18 1 6
16 17 1 0
19 20 1 0
38 24 1 0
16 51 1 1
36 34 1 0
34 35 1 0
34 33 1 0
27 28 1 0
17 5 1 0
28 30 1 0
6 15 1 0
30 31 1 0
15 16 1 0
30 32 1 0
33 26 1 0
28 29 2 0
26 24 1 0
2 1 1 0
37 75 1 0
37 76 1 0
37 77 1 0
34 73 1 6
33 71 1 0
33 72 1 0
26 63 1 1
19 55 1 1
21 57 1 6
23 58 1 0
23 59 1 0
25 60 1 0
25 61 1 0
25 62 1 0
15 49 1 0
15 50 1 0
4 42 1 0
8 43 1 0
8 44 1 0
8 45 1 0
14 48 1 0
12 47 1 0
11 46 1 0
18 52 1 0
18 53 1 0
18 54 1 0
20 56 1 0
35 74 1 0
30 64 1 6
31 65 1 0
31 66 1 0
31 67 1 0
32 68 1 0
32 69 1 0
32 70 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
PDB for NP0041436 (walsucochinoid A)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.064 6.716 3.233 0.00 0.00 C+0 HETATM 2 O UNK 0 0.264 7.023 1.852 0.00 0.00 O+0 HETATM 3 C UNK 0 0.519 5.867 1.149 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.577 5.103 0.742 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.333 3.942 0.035 0.00 0.00 C+0 HETATM 6 C UNK 0 0.987 3.545 -0.284 0.00 0.00 C+0 HETATM 7 C UNK 0 2.091 4.331 0.058 0.00 0.00 C+0 HETATM 8 C UNK 0 3.477 3.896 -0.330 0.00 0.00 C+0 HETATM 9 C UNK 0 1.849 5.510 0.806 0.00 0.00 C+0 HETATM 10 C UNK 0 2.954 6.348 1.248 0.00 0.00 C+0 HETATM 11 C UNK 0 4.040 6.054 2.116 0.00 0.00 C+0 HETATM 12 C UNK 0 4.793 7.202 2.194 0.00 0.00 C+0 HETATM 13 O UNK 0 4.243 8.184 1.434 0.00 0.00 O+0 HETATM 14 C UNK 0 3.124 7.662 0.867 0.00 0.00 C+0 HETATM 15 C UNK 0 0.978 2.218 -1.016 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.400 1.704 -0.578 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.343 2.969 -0.551 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.718 3.564 -1.930 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.646 2.648 0.245 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.368 2.411 1.631 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.293 1.375 -0.356 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.371 0.827 0.442 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.275 -0.636 0.395 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.175 -0.990 -0.628 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.843 -1.126 -2.012 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.305 -2.222 -0.291 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.051 -3.418 -0.592 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.641 -4.563 0.027 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.696 -4.642 0.798 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.526 -5.720 -0.398 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.168 -6.149 -1.816 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.393 -6.889 0.575 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.981 -2.195 -1.107 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.164 -0.886 -0.945 0.00 0.00 C+0 HETATM 35 O UNK 0 0.354 -0.870 0.385 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.010 0.410 -1.212 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.208 0.543 -2.732 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.307 0.231 -0.408 0.00 0.00 C+0 HETATM 39 H UNK 0 0.907 6.152 3.648 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.010 7.662 3.778 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.871 6.166 3.382 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.588 5.414 0.983 0.00 0.00 H+0 HETATM 43 H UNK 0 3.957 3.376 0.505 0.00 0.00 H+0 HETATM 44 H UNK 0 3.461 3.221 -1.192 0.00 0.00 H+0 HETATM 45 H UNK 0 4.094 4.749 -0.631 0.00 0.00 H+0 HETATM 46 H UNK 0 4.243 5.122 2.624 0.00 0.00 H+0 HETATM 47 H UNK 0 5.699 7.471 2.719 0.00 0.00 H+0 HETATM 48 H UNK 0 2.563 8.335 0.232 0.00 0.00 H+0 HETATM 49 H UNK 0 1.773 1.553 -0.665 0.00 0.00 H+0 HETATM 50 H UNK 0 1.066 2.377 -2.093 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.245 1.447 0.488 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.113 4.582 -1.814 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.860 3.634 -2.607 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.498 3.003 -2.446 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.352 3.485 0.214 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.166 1.975 1.988 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.714 1.609 -1.337 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.260 -1.041 0.143 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.019 -0.967 1.408 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.136 -1.399 -2.798 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.351 -0.211 -2.329 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.606 -1.913 -1.995 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.067 -2.210 0.782 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.567 -5.375 -0.365 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.802 -6.979 -2.145 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.303 -5.323 -2.523 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.122 -6.468 -1.882 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.634 -6.574 1.597 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.373 -7.289 0.584 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.075 -7.701 0.302 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.197 -2.383 -2.165 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.361 -3.043 -0.791 0.00 0.00 H+0 HETATM 73 H UNK 0 0.701 -0.907 -1.618 0.00 0.00 H+0 HETATM 74 H UNK 0 0.892 -1.671 0.515 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.235 -0.427 -3.235 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.382 1.087 -3.199 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.138 1.047 -2.997 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.963 0.119 0.638 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 CONECT 3 4 9 2 CONECT 4 5 3 42 CONECT 5 6 4 17 CONECT 6 5 7 15 CONECT 7 9 6 8 CONECT 8 7 43 44 45 CONECT 9 3 7 10 CONECT 10 9 14 11 CONECT 11 12 10 46 CONECT 12 13 11 47 CONECT 13 14 12 CONECT 14 10 13 48 CONECT 15 6 16 49 50 CONECT 16 36 17 51 15 CONECT 17 19 18 16 5 CONECT 18 17 52 53 54 CONECT 19 21 17 20 55 CONECT 20 19 56 CONECT 21 19 38 22 57 CONECT 22 23 21 CONECT 23 22 24 58 59 CONECT 24 23 25 38 26 CONECT 25 24 60 61 62 CONECT 26 27 33 24 63 CONECT 27 26 28 CONECT 28 27 30 29 CONECT 29 28 CONECT 30 28 31 32 64 CONECT 31 30 65 66 67 CONECT 32 30 68 69 70 CONECT 33 34 26 71 72 CONECT 34 36 35 33 73 CONECT 35 34 74 CONECT 36 16 37 38 34 CONECT 37 36 75 76 77 CONECT 38 21 36 78 24 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 4 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 11 CONECT 47 12 CONECT 48 14 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 18 CONECT 53 18 CONECT 54 18 CONECT 55 19 CONECT 56 20 CONECT 57 21 CONECT 58 23 CONECT 59 23 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 26 CONECT 64 30 CONECT 65 31 CONECT 66 31 CONECT 67 31 CONECT 68 32 CONECT 69 32 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 34 CONECT 74 35 CONECT 75 37 CONECT 76 37 CONECT 77 37 CONECT 78 38 MASTER 0 0 0 0 0 0 0 0 78 0 166 0 END SMILES for NP0041436 (walsucochinoid A)[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(C4=C([H])OC([H])=C4[H])=C2C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])O[H] INCHI for NP0041436 (walsucochinoid A)InChI=1S/C31H40O7/c1-15(2)28(34)38-23-12-22(32)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(35-7)11-19(18)30(21,5)27(33)25-26(31)29(23,4)14-37-25/h8-9,11,13,15,21-23,25-27,32-33H,10,12,14H2,1-7H3/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1 3D Structure for NP0041436 (walsucochinoid A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C31H40O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 524.6540 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 524.27740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(C4=C([H])OC([H])=C4[H])=C2C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H40O7/c1-15(2)28(34)38-23-12-22(32)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(35-7)11-19(18)30(21,5)27(33)25-26(31)29(23,4)14-37-25/h8-9,11,13,15,21-23,25-27,32-33H,10,12,14H2,1-7H3/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FFVWKLUGSFSAIP-DWMFZLASSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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