Showing NP-Card for Gloeophyllin C (NP0014123)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin C is found in Gloeophyllum abietinum. Based on a literature review very few articles have been published on 5,16-dihydroxy-2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014123 (Gloeophyllin C)
Mrv1652307042107003D
82 85 0 0 0 0 999 V2000
-7.3863 0.3248 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.3641 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -0.3411 0.8336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0015 0.5468 1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9819 -0.1607 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6480 -0.8243 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -1.0800 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1160 -1.7567 2.5002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0082 -0.7878 2.7165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0507 0.0793 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2586 0.2769 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -0.6323 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.9108 -0.0460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4861 -1.7507 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -1.6401 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.5431 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 0.4061 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.4367 -0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4357 -0.5821 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -1.6135 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9373 -1.5068 -1.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7650 -0.3207 -1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6396 -0.1201 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 0.9415 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8639 1.6373 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 1.8679 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.2834 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 2.2586 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.8349 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5272 1.2031 0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0421 1.4947 1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8937 1.0851 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3844 0.1762 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 2.2601 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1976 0.8028 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 -0.2051 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -1.0902 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.9760 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.1529 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.2972 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.6477 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 -0.7456 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 -0.2312 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.8497 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.9013 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -2.0252 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -2.7033 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -0.1644 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -1.2946 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0640 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -2.5599 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -2.5202 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.7003 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -2.0808 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.3381 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 0.0445 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.4779 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.2050 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -1.6771 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.0869 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -1.5685 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 -2.5824 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -2.4253 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.5586 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.6302 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5444 0.0866 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 1.1323 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 2.7288 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 1.5191 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 1.9272 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 1.6562 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 0.4345 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 2.1568 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 1.7408 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 2.3624 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 1.4697 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2804 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.8874 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 0.4851 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 2.8318 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.9943 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 3.0046 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 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
14 16 1 0 0 0 0
16 17 1 6 0 0 0
12 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 6 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
16 7 1 0 0 0 0
29 18 1 0 0 0 0
16 10 1 0 0 0 0
31 11 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 1 0 0 0
6 42 1 0 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
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 1 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 1 0 0 0
15 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 1 0 0 0
23 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 6 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 6 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
M END
3D MOL for NP0014123 (Gloeophyllin C)
RDKit 3D
82 85 0 0 0 0 0 0 0 0999 V2000
-7.3863 0.3248 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.3641 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -0.3411 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 0.5468 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 -0.1607 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6480 -0.8243 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -1.0800 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1160 -1.7567 2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -0.7878 2.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 0.0793 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2586 0.2769 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -0.6323 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.9108 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -1.7507 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -1.6401 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.5431 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 0.4061 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.4367 -0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4357 -0.5821 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -1.6135 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 -1.5068 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 -0.3207 -1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6396 -0.1201 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 0.9415 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8639 1.6373 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 1.8679 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.2834 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 2.2586 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.8349 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5272 1.2031 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 1.4947 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 1.0851 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3844 0.1762 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 2.2601 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1976 0.8028 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 -0.2051 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -1.0902 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.9760 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.1529 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.2972 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.6477 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 -0.7456 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 -0.2312 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.8497 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.9013 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -2.0252 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -2.7033 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -0.1644 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -1.2946 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0640 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -2.5599 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -2.5202 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.7003 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -2.0808 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.3381 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 0.0445 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.4779 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.2050 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -1.6771 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.0869 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -1.5685 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 -2.5824 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -2.4253 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.5586 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.6302 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5444 0.0866 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 1.1323 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 2.7288 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 1.5191 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 1.9272 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 1.6562 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 0.4345 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 2.1568 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 1.7408 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 2.3624 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 1.4697 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2804 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.8874 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 0.4851 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 2.8318 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.9943 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 3.0046 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 6
12 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 6
26 27 2 0
26 28 1 0
24 29 1 0
29 30 1 0
30 31 1 0
2 32 1 0
32 33 1 0
32 34 1 0
16 7 1 0
29 18 1 0
16 10 1 0
31 11 1 0
1 35 1 0
1 36 1 0
3 37 1 0
3 38 1 0
4 39 1 0
4 40 1 0
5 41 1 1
6 42 1 0
6 43 1 0
6 44 1 0
7 45 1 6
8 46 1 0
8 47 1 0
9 48 1 0
9 49 1 0
10 50 1 1
13 51 1 0
13 52 1 0
14 53 1 1
15 54 1 0
17 55 1 0
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
20 61 1 0
20 62 1 0
21 63 1 0
21 64 1 0
22 65 1 1
23 66 1 0
25 67 1 0
25 68 1 0
25 69 1 0
28 70 1 0
29 71 1 6
30 72 1 0
30 73 1 0
31 74 1 0
31 75 1 0
32 76 1 6
33 77 1 0
33 78 1 0
33 79 1 0
34 80 1 0
34 81 1 0
34 82 1 0
M END
3D SDF for NP0014123 (Gloeophyllin C)
Mrv1652307042107003D
82 85 0 0 0 0 999 V2000
-7.3863 0.3248 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.3641 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -0.3411 0.8336 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0015 0.5468 1.3809 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9819 -0.1607 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6480 -0.8243 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -1.0800 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1160 -1.7567 2.5002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0082 -0.7878 2.7165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0507 0.0793 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2586 0.2769 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -0.6323 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.9108 -0.0460 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4861 -1.7507 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -1.6401 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.5431 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 0.4061 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.4367 -0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4357 -0.5821 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -1.6135 -0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9373 -1.5068 -1.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7650 -0.3207 -1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6396 -0.1201 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 0.9415 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8639 1.6373 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 1.8679 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.2834 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 2.2586 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.8349 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5272 1.2031 0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0421 1.4947 1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8937 1.0851 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3844 0.1762 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 2.2601 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1976 0.8028 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 -0.2051 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -1.0902 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.9760 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.1529 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.2972 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.6477 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 -0.7456 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 -0.2312 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.8497 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.9013 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -2.0252 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -2.7033 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -0.1644 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -1.2946 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0640 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -2.5599 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -2.5202 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.7003 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -2.0808 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.3381 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 0.0445 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.4779 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.2050 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -1.6771 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.0869 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -1.5685 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 -2.5824 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -2.4253 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.5586 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.6302 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5444 0.0866 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 1.1323 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 2.7288 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 1.5191 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 1.9272 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 1.6562 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 0.4345 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 2.1568 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 1.7408 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 2.3624 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 1.4697 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2804 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.8874 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 0.4851 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 2.8318 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.9943 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 3.0046 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 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
14 16 1 0 0 0 0
16 17 1 6 0 0 0
12 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 6 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
16 7 1 0 0 0 0
29 18 1 0 0 0 0
16 10 1 0 0 0 0
31 11 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
4 39 1 0 0 0 0
4 40 1 0 0 0 0
5 41 1 1 0 0 0
6 42 1 0 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
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 50 1 1 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 1 0 0 0
15 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 1 0 0 0
23 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 6 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 6 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014123
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)21-11-12-22-20-10-13-24-28(5,23(20)16-26(32)29(21,22)6)15-14-25(31)30(24,7)27(33)34/h17,19,21-22,24-26,31-32H,3,8-16H2,1-2,4-7H3,(H,33,34)/t19-,21+,22+,24-,25-,26+,28+,29+,30+/m1/s1
> <INCHI_KEY>
IMGKMHFYJMZGRX-UHFFFAOYSA-N
> <FORMULA>
C30H48O4
> <MOLECULAR_WEIGHT>
472.71
> <EXACT_MASS>
472.355260026
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
55.9875125342202
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,6S,7R,11S,14S,15S,16S)-5,16-dihydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
5.42
> <JCHEM_LOGP>
5.7124596996666686
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.716008786571564
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.481748680475676
> <JCHEM_PKA_STRONGEST_BASIC>
-0.4526382168990265
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
136.7784
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6S,7R,11S,14S,15S,16S)-5,16-dihydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014123 (Gloeophyllin C)
RDKit 3D
82 85 0 0 0 0 0 0 0 0999 V2000
-7.3863 0.3248 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1050 0.3641 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0689 -0.3411 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 0.5468 1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9819 -0.1607 2.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6480 -0.8243 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -1.0800 1.4852 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1160 -1.7567 2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0082 -0.7878 2.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 0.0793 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2586 0.2769 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 -0.6323 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9836 -1.9108 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4861 -1.7507 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7389 -1.6401 -1.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0690 -0.5431 0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5011 0.4061 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9176 -0.4367 -0.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4357 -0.5821 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8448 -1.6135 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9373 -1.5068 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 -0.3207 -1.2513 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6396 -0.1201 -2.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 0.9415 -0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8639 1.6373 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2138 1.8679 -2.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1769 2.2834 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4600 2.2586 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 0.8349 -0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5272 1.2031 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 1.4947 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8937 1.0851 -1.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3844 0.1762 -2.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 2.2601 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1976 0.8028 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6021 -0.2051 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 -1.0902 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -0.9760 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 1.1529 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.2972 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3378 0.6477 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 -0.7456 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5640 -0.2312 3.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.8497 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -1.9013 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -2.0252 3.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -2.7033 2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 -0.1644 3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -1.2946 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 1.0640 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -2.5599 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3428 -2.5202 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9822 -2.7003 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 -2.0808 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6811 0.3381 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 0.0445 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 1.4779 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1171 -0.2050 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -1.6771 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.0869 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 -1.5685 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3664 -2.5824 -0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 -2.4253 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5820 -1.5586 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4505 -0.6302 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5444 0.0866 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7816 1.1323 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6967 2.7288 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9449 1.5191 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7429 1.9272 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0630 1.6562 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 0.4345 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0303 2.1568 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9991 1.7408 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 2.3624 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 1.4697 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2802 0.2804 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 -0.8874 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8720 0.4851 -3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 2.8318 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 1.9943 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3376 3.0046 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 6
12 18 1 0
18 19 1 6
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 6
26 27 2 0
26 28 1 0
24 29 1 0
29 30 1 0
30 31 1 0
2 32 1 0
32 33 1 0
32 34 1 0
16 7 1 0
29 18 1 0
16 10 1 0
31 11 1 0
1 35 1 0
1 36 1 0
3 37 1 0
3 38 1 0
4 39 1 0
4 40 1 0
5 41 1 1
6 42 1 0
6 43 1 0
6 44 1 0
7 45 1 6
8 46 1 0
8 47 1 0
9 48 1 0
9 49 1 0
10 50 1 1
13 51 1 0
13 52 1 0
14 53 1 1
15 54 1 0
17 55 1 0
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
20 61 1 0
20 62 1 0
21 63 1 0
21 64 1 0
22 65 1 1
23 66 1 0
25 67 1 0
25 68 1 0
25 69 1 0
28 70 1 0
29 71 1 6
30 72 1 0
30 73 1 0
31 74 1 0
31 75 1 0
32 76 1 6
33 77 1 0
33 78 1 0
33 79 1 0
34 80 1 0
34 81 1 0
34 82 1 0
M END
PDB for NP0014123 (Gloeophyllin C)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 -7.386 0.325 0.496 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.105 0.364 0.039 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.069 -0.341 0.834 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.002 0.547 1.381 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.982 -0.161 2.199 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.648 -0.824 3.405 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.077 -1.080 1.485 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.116 -1.757 2.500 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.008 -0.788 2.716 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.051 0.079 1.484 0.00 0.00 C+0 HETATM 11 C UNK 0 1.259 0.277 0.869 0.00 0.00 C+0 HETATM 12 C UNK 0 1.721 -0.632 0.031 0.00 0.00 C+0 HETATM 13 C UNK 0 0.984 -1.911 -0.046 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.486 -1.751 -0.203 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.739 -1.640 -1.598 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.069 -0.543 0.544 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.501 0.406 -0.511 0.00 0.00 C+0 HETATM 18 C UNK 0 2.918 -0.437 -0.822 0.00 0.00 C+0 HETATM 19 C UNK 0 2.436 -0.582 -2.251 0.00 0.00 C+0 HETATM 20 C UNK 0 3.845 -1.613 -0.556 0.00 0.00 C+0 HETATM 21 C UNK 0 4.937 -1.507 -1.600 0.00 0.00 C+0 HETATM 22 C UNK 0 5.765 -0.321 -1.251 0.00 0.00 C+0 HETATM 23 O UNK 0 6.640 -0.120 -2.348 0.00 0.00 O+0 HETATM 24 C UNK 0 5.037 0.942 -0.958 0.00 0.00 C+0 HETATM 25 C UNK 0 5.864 1.637 0.147 0.00 0.00 C+0 HETATM 26 C UNK 0 5.214 1.868 -2.137 0.00 0.00 C+0 HETATM 27 O UNK 0 4.177 2.283 -2.706 0.00 0.00 O+0 HETATM 28 O UNK 0 6.460 2.259 -2.590 0.00 0.00 O+0 HETATM 29 C UNK 0 3.619 0.835 -0.546 0.00 0.00 C+0 HETATM 30 C UNK 0 3.527 1.203 0.920 0.00 0.00 C+0 HETATM 31 C UNK 0 2.042 1.495 1.205 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.894 1.085 -1.222 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.384 0.176 -2.326 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.982 2.260 -1.163 0.00 0.00 C+0 HETATM 35 H UNK 0 -8.198 0.803 -0.010 0.00 0.00 H+0 HETATM 36 H UNK 0 -7.602 -0.205 1.399 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.609 -1.090 0.120 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.555 -0.976 1.598 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.562 1.153 0.615 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.551 1.297 2.059 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.338 0.648 2.661 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.997 -0.746 4.275 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.564 -0.231 3.607 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.984 -1.850 3.171 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.660 -1.901 1.030 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.665 -2.025 3.422 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.809 -2.703 2.038 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.140 -0.164 3.636 0.00 0.00 H+0 HETATM 49 H UNK 0 0.976 -1.295 2.857 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.469 1.064 1.775 0.00 0.00 H+0 HETATM 51 H UNK 0 1.253 -2.560 0.839 0.00 0.00 H+0 HETATM 52 H UNK 0 1.343 -2.520 -0.916 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.982 -2.700 0.069 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.044 -2.081 -2.125 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.681 0.338 -1.316 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.386 0.045 -1.039 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.473 1.478 -0.257 0.00 0.00 H+0 HETATM 58 H UNK 0 3.117 -0.205 -3.008 0.00 0.00 H+0 HETATM 59 H UNK 0 2.298 -1.677 -2.494 0.00 0.00 H+0 HETATM 60 H UNK 0 1.452 -0.087 -2.361 0.00 0.00 H+0 HETATM 61 H UNK 0 4.313 -1.569 0.432 0.00 0.00 H+0 HETATM 62 H UNK 0 3.366 -2.582 -0.675 0.00 0.00 H+0 HETATM 63 H UNK 0 5.576 -2.425 -1.447 0.00 0.00 H+0 HETATM 64 H UNK 0 4.582 -1.559 -2.628 0.00 0.00 H+0 HETATM 65 H UNK 0 6.450 -0.630 -0.421 0.00 0.00 H+0 HETATM 66 H UNK 0 7.544 0.087 -2.069 0.00 0.00 H+0 HETATM 67 H UNK 0 5.782 1.132 1.107 0.00 0.00 H+0 HETATM 68 H UNK 0 5.697 2.729 0.150 0.00 0.00 H+0 HETATM 69 H UNK 0 6.945 1.519 -0.164 0.00 0.00 H+0 HETATM 70 H UNK 0 6.743 1.927 -3.499 0.00 0.00 H+0 HETATM 71 H UNK 0 3.063 1.656 -1.083 0.00 0.00 H+0 HETATM 72 H UNK 0 3.927 0.435 1.593 0.00 0.00 H+0 HETATM 73 H UNK 0 4.030 2.157 1.158 0.00 0.00 H+0 HETATM 74 H UNK 0 1.999 1.741 2.286 0.00 0.00 H+0 HETATM 75 H UNK 0 1.780 2.362 0.566 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.896 1.470 -1.574 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.280 0.280 -2.474 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.577 -0.887 -2.127 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.872 0.485 -3.271 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.985 2.832 -0.229 0.00 0.00 H+0 HETATM 81 H UNK 0 -3.963 1.994 -1.544 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.338 3.005 -1.949 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 1 3 32 CONECT 3 2 4 37 38 CONECT 4 3 5 39 40 CONECT 5 4 6 7 41 CONECT 6 5 42 43 44 CONECT 7 5 8 16 45 CONECT 8 7 9 46 47 CONECT 9 8 10 48 49 CONECT 10 9 11 16 50 CONECT 11 10 12 31 CONECT 12 11 13 18 CONECT 13 12 14 51 52 CONECT 14 13 15 16 53 CONECT 15 14 54 CONECT 16 14 17 7 10 CONECT 17 16 55 56 57 CONECT 18 12 19 20 29 CONECT 19 18 58 59 60 CONECT 20 18 21 61 62 CONECT 21 20 22 63 64 CONECT 22 21 23 24 65 CONECT 23 22 66 CONECT 24 22 25 26 29 CONECT 25 24 67 68 69 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 70 CONECT 29 24 30 18 71 CONECT 30 29 31 72 73 CONECT 31 30 11 74 75 CONECT 32 2 33 34 76 CONECT 33 32 77 78 79 CONECT 34 32 80 81 82 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 4 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 6 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 10 CONECT 51 13 CONECT 52 13 CONECT 53 14 CONECT 54 15 CONECT 55 17 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 20 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 23 CONECT 67 25 CONECT 68 25 CONECT 69 25 CONECT 70 28 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 31 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 33 CONECT 80 34 CONECT 81 34 CONECT 82 34 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0014123 (Gloeophyllin C)[H]OC(=O)[C@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])C([H])([H])[H] INCHI for NP0014123 (Gloeophyllin C)InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)21-11-12-22-20-10-13-24-28(5,23(20)16-26(32)29(21,22)6)15-14-25(31)30(24,7)27(33)34/h17,19,21-22,24-26,31-32H,3,8-16H2,1-2,4-7H3,(H,33,34)/t19-,21+,22+,24-,25-,26+,28+,29+,30+/m1/s1 3D Structure for NP0014123 (Gloeophyllin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H48O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 472.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 472.35526 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,6S,7R,11S,14S,15S,16S)-5,16-dihydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,6S,7R,11S,14S,15S,16S)-5,16-dihydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CCC2C3=C(CC(O)C12C)C1(C)CCC(O)C(C)(C1CC3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)21-11-12-22-20-10-13-24-28(5,23(20)16-26(32)29(21,22)6)15-14-25(31)30(24,7)27(33)34/h17,19,21-22,24-26,31-32H,3,8-16H2,1-2,4-7H3,(H,33,34) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IMGKMHFYJMZGRX-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444674 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
