Showing NP-Card for Hypocrellol F (NP0010411)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:56:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypocrellol F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hypocrellol F is found in Hypocrella. Based on a literature review very few articles have been published on Hypocrellol F. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010411 (Hypocrellol F)
Mrv1652307012121323D
92 96 0 0 0 0 999 V2000
-3.7356 -5.2412 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -3.8596 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -3.5492 -2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -2.8972 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.5877 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7934 -0.7115 0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3969 0.6606 0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3200 1.4590 -0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0323 2.7937 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0814 3.7252 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 3.1483 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9159 2.2381 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2463 4.0702 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6007 5.1506 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.8666 1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1589 -2.2167 1.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6460 -2.3063 2.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1632 -1.0215 1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2323 0.0185 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.0725 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -2.0821 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.9485 0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8087 -0.5616 0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2846 -0.3884 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9593 -1.2146 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -0.9919 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 1.0508 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3130 1.4839 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 1.8885 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 2.3405 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3113 1.8564 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 1.9761 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3029 1.8036 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9769 0.4214 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1917 0.3515 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.1006 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.8146 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.5682 -0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2299 -0.7367 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0311 -1.7987 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -5.9025 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -5.6008 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -5.2588 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.6989 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -1.1094 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -1.1574 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.2823 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 0.6376 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 1.0462 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 1.7513 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 3.2144 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 2.8361 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 1.3999 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 1.9039 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 4.5241 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 3.5638 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.0439 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 -0.1285 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -2.2489 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.0838 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -3.1444 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.4219 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.1536 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -0.3181 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 0.9898 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -2.9311 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -2.1521 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.7446 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -0.3458 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -2.2706 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.1037 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.7998 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8523 -1.3116 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -1.9427 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -0.2745 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 1.1209 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 3.4581 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8806 1.8685 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 2.0231 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 3.0165 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 1.8536 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 2.1062 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 2.5125 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.6327 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 0.6237 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.1528 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 1.6873 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 1.4500 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 0.6062 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -1.5736 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.8261 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.7117 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
11 9 1 0 0 0 0
39 15 1 0 0 0 0
39 18 1 0 0 0 0
36 20 1 0 0 0 0
34 23 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 46 1 1 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 1 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 1 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 1 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
M END
3D MOL for NP0010411 (Hypocrellol F)
RDKit 3D
92 96 0 0 0 0 0 0 0 0999 V2000
-3.7356 -5.2412 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -3.8596 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -3.5492 -2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -2.8972 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.5877 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -0.7115 0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3969 0.6606 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 1.4590 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 2.7937 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0814 3.7252 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 3.1483 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9159 2.2381 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2463 4.0702 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 5.1506 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.8666 1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1589 -2.2167 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 -2.3063 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -1.0215 1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2323 0.0185 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.0725 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -2.0821 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.9485 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 -0.5616 0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2846 -0.3884 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9593 -1.2146 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -0.9919 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 1.0508 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3130 1.4839 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 1.8885 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 2.3405 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3113 1.8564 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 1.9761 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3029 1.8036 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 0.4214 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1917 0.3515 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.1006 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.8146 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.5682 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -0.7367 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0311 -1.7987 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -5.9025 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -5.6008 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -5.2588 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.6989 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -1.1094 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -1.1574 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.2823 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 0.6376 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 1.0462 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 1.7513 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 3.2144 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 2.8361 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 1.3999 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 1.9039 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 4.5241 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 3.5638 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.0439 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 -0.1285 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -2.2489 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.0838 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -3.1444 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.4219 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.1536 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -0.3181 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 0.9898 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -2.9311 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -2.1521 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.7446 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -0.3458 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -2.2706 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.1037 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.7998 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8523 -1.3116 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -1.9427 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -0.2745 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 1.1209 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 3.4581 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8806 1.8685 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 2.0231 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 3.0165 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 1.8536 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 2.1062 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 2.5125 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.6327 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 0.6237 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.1528 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 1.6873 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 1.4500 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 0.6062 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -1.5736 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.8261 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.7117 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
6 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 6
11 9 1 0
39 15 1 0
39 18 1 0
36 20 1 0
34 23 1 0
1 41 1 0
1 42 1 0
1 43 1 0
5 44 1 0
5 45 1 0
6 46 1 1
7 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 1
12 52 1 0
12 53 1 0
12 54 1 0
13 55 1 0
13 56 1 0
14 57 1 0
15 58 1 1
16 59 1 0
16 60 1 0
17 61 1 0
17 62 1 0
19 63 1 0
19 64 1 0
19 65 1 0
21 66 1 0
22 67 1 0
22 68 1 0
23 69 1 1
25 70 1 0
25 71 1 0
25 72 1 0
26 73 1 0
26 74 1 0
26 75 1 0
27 76 1 1
30 77 1 0
30 78 1 0
30 79 1 0
32 80 1 0
32 81 1 0
33 82 1 0
33 83 1 0
35 84 1 0
35 85 1 0
35 86 1 0
37 87 1 0
38 88 1 0
38 89 1 0
40 90 1 0
40 91 1 0
40 92 1 0
M END
3D SDF for NP0010411 (Hypocrellol F)
Mrv1652307012121323D
92 96 0 0 0 0 999 V2000
-3.7356 -5.2412 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -3.8596 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -3.5492 -2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -2.8972 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.5877 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7934 -0.7115 0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3969 0.6606 0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3200 1.4590 -0.4675 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0323 2.7937 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0814 3.7252 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 3.1483 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9159 2.2381 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2463 4.0702 -0.1428 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6007 5.1506 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.8666 1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1589 -2.2167 1.8955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6460 -2.3063 2.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1632 -1.0215 1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2323 0.0185 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.0725 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -2.0821 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.9485 0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8087 -0.5616 0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2846 -0.3884 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9593 -1.2146 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -0.9919 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 1.0508 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3130 1.4839 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 1.8885 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 2.3405 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3113 1.8564 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 1.9761 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3029 1.8036 0.2197 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9769 0.4214 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1917 0.3515 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.1006 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.8146 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.5682 -0.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2299 -0.7367 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.7957 3.2144 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4659 1.3999 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 1.9039 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 4.5241 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 3.5638 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.0439 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 -0.1285 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -2.2489 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.0838 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -3.1444 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.4219 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.1536 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -0.3181 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 0.9898 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -2.9311 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -2.1521 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.7446 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -0.3458 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -2.2706 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.1037 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.7998 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8523 -1.3116 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -1.9427 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -0.2745 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 1.1209 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 3.4581 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8806 1.8685 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 2.0231 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 3.0165 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 1.8536 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 2.1062 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 2.5125 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.6327 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 0.6237 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.1528 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 1.6873 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 1.4500 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 0.6062 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -1.5736 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.8261 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.7117 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
11 9 1 0 0 0 0
39 15 1 0 0 0 0
39 18 1 0 0 0 0
36 20 1 0 0 0 0
34 23 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
5 44 1 0 0 0 0
5 45 1 0 0 0 0
6 46 1 1 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 1 0 0 0
12 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
21 66 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 1 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 76 1 1 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010411
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1(O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H52O6/c1-21(36)38-19-23(9-12-29-34(8,20-35)40-29)24-13-17-33(7)26-10-11-27-30(3,4)28(39-22(2)37)15-16-31(27,5)25(26)14-18-32(24,33)6/h10,14,23-24,27-29,35H,9,11-13,15-20H2,1-8H3/t23-,24+,27-,28-,29+,31+,32+,33-,34+/m0/s1
> <INCHI_KEY>
SHYHPAQWKHVTCD-MKYSNJAYSA-N
> <FORMULA>
C34H52O6
> <MOLECULAR_WEIGHT>
556.784
> <EXACT_MASS>
556.376389394
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
65.25813905201926
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl acetate
> <ALOGPS_LOGP>
7.06
> <JCHEM_LOGP>
4.8426315933333335
> <ALOGPS_LOGS>
-6.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.294099160824711
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1075610270552723
> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001
> <JCHEM_REFRACTIVITY>
156.1972
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.04e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010411 (Hypocrellol F)
RDKit 3D
92 96 0 0 0 0 0 0 0 0999 V2000
-3.7356 -5.2412 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 -3.8596 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -3.5492 -2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8949 -2.8972 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -1.5877 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7934 -0.7115 0.7636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3969 0.6606 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3200 1.4590 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0323 2.7937 -0.1500 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0814 3.7252 -1.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2762 3.1483 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9159 2.2381 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2463 4.0702 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 5.1506 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -0.8666 1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1589 -2.2167 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6460 -2.3063 2.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 -1.0215 1.4724 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2323 0.0185 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -1.0725 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 -2.0821 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 -1.9485 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8087 -0.5616 0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2846 -0.3884 0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9593 -1.2146 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -0.9919 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7024 1.0508 0.3921 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3130 1.4839 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 1.8885 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 2.3405 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3113 1.8564 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 1.9761 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3029 1.8036 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9769 0.4214 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1917 0.3515 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.1006 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.8146 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 0.5682 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -0.7367 0.3871 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0311 -1.7987 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 -5.9025 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5424 -5.6008 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8618 -5.2588 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4934 -1.6989 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -1.1094 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -1.1574 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 1.2823 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4973 0.6376 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 1.0462 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3447 1.7513 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 3.2144 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7069 2.8361 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 1.3999 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2186 1.9039 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 4.5241 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1869 3.5638 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1237 5.0439 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 -0.1285 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -2.2489 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -3.0838 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2278 -3.1444 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.4219 3.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8299 0.1536 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 -0.3181 3.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 0.9898 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7684 -2.9311 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -2.1521 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 -2.7446 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -0.3458 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 -2.2706 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.1037 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9654 -0.7998 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8523 -1.3116 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 -1.9427 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -0.2745 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 1.1209 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 3.4581 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8806 1.8685 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3635 2.0231 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 3.0165 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 1.8536 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5081 2.1062 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 2.5125 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -0.6327 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 0.6237 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.1528 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8161 1.6873 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2754 1.4500 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 0.6062 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6177 -1.5736 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.8261 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.7117 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
13 14 1 0
6 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 1
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
27 32 1 0
32 33 1 0
33 34 1 0
34 35 1 6
34 36 1 0
36 37 2 0
37 38 1 0
38 39 1 0
39 40 1 6
11 9 1 0
39 15 1 0
39 18 1 0
36 20 1 0
34 23 1 0
1 41 1 0
1 42 1 0
1 43 1 0
5 44 1 0
5 45 1 0
6 46 1 1
7 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 1
12 52 1 0
12 53 1 0
12 54 1 0
13 55 1 0
13 56 1 0
14 57 1 0
15 58 1 1
16 59 1 0
16 60 1 0
17 61 1 0
17 62 1 0
19 63 1 0
19 64 1 0
19 65 1 0
21 66 1 0
22 67 1 0
22 68 1 0
23 69 1 1
25 70 1 0
25 71 1 0
25 72 1 0
26 73 1 0
26 74 1 0
26 75 1 0
27 76 1 1
30 77 1 0
30 78 1 0
30 79 1 0
32 80 1 0
32 81 1 0
33 82 1 0
33 83 1 0
35 84 1 0
35 85 1 0
35 86 1 0
37 87 1 0
38 88 1 0
38 89 1 0
40 90 1 0
40 91 1 0
40 92 1 0
M END
PDB for NP0010411 (Hypocrellol F)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.736 -5.241 -1.250 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.306 -3.860 -1.215 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.228 -3.549 -2.038 0.00 0.00 O+0 HETATM 4 O UNK 0 -3.895 -2.897 -0.344 0.00 0.00 O+0 HETATM 5 C UNK 0 -4.394 -1.588 -0.268 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.793 -0.712 0.764 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.397 0.661 0.772 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.320 1.459 -0.468 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.032 2.794 -0.150 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.081 3.725 -1.201 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.276 3.148 -0.825 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.916 2.238 -1.852 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.246 4.070 -0.143 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.601 5.151 -0.968 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.426 -0.867 1.225 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.159 -2.217 1.896 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.646 -2.306 2.044 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.163 -1.022 1.472 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.232 0.019 2.563 0.00 0.00 C+0 HETATM 20 C UNK 0 1.168 -1.073 0.849 0.00 0.00 C+0 HETATM 21 C UNK 0 2.012 -2.082 0.988 0.00 0.00 C+0 HETATM 22 C UNK 0 3.330 -1.948 0.270 0.00 0.00 C+0 HETATM 23 C UNK 0 3.809 -0.562 0.532 0.00 0.00 C+0 HETATM 24 C UNK 0 5.285 -0.388 0.347 0.00 0.00 C+0 HETATM 25 C UNK 0 5.959 -1.215 1.452 0.00 0.00 C+0 HETATM 26 C UNK 0 5.781 -0.992 -0.961 0.00 0.00 C+0 HETATM 27 C UNK 0 5.702 1.051 0.392 0.00 0.00 C+0 HETATM 28 O UNK 0 6.313 1.484 -0.811 0.00 0.00 O+0 HETATM 29 C UNK 0 7.638 1.889 -0.899 0.00 0.00 C+0 HETATM 30 C UNK 0 8.293 2.341 -2.129 0.00 0.00 C+0 HETATM 31 O UNK 0 8.311 1.856 0.177 0.00 0.00 O+0 HETATM 32 C UNK 0 4.616 1.976 0.860 0.00 0.00 C+0 HETATM 33 C UNK 0 3.303 1.804 0.220 0.00 0.00 C+0 HETATM 34 C UNK 0 2.977 0.421 -0.242 0.00 0.00 C+0 HETATM 35 C UNK 0 3.192 0.352 -1.728 0.00 0.00 C+0 HETATM 36 C UNK 0 1.549 0.101 0.032 0.00 0.00 C+0 HETATM 37 C UNK 0 0.565 0.815 -0.419 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.873 0.568 -0.196 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.230 -0.737 0.387 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.031 -1.799 -0.651 0.00 0.00 C+0 HETATM 41 H UNK 0 -4.506 -5.902 -0.759 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.542 -5.601 -2.259 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.862 -5.259 -0.573 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.493 -1.699 -0.018 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.447 -1.109 -1.281 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.355 -1.157 1.723 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.963 1.282 1.608 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.497 0.638 1.050 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.897 1.046 -1.321 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.345 1.751 -0.838 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.796 3.214 0.829 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.707 2.836 -2.376 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.466 1.400 -1.354 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.219 1.904 -2.626 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.803 4.524 0.769 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.187 3.564 0.155 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.124 5.044 -1.843 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.296 -0.129 2.078 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.632 -2.249 2.902 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.460 -3.084 1.344 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.228 -3.144 1.462 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.396 -2.422 3.127 0.00 0.00 H+0 HETATM 63 H UNK 0 0.830 0.154 2.923 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.801 -0.318 3.451 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.598 0.990 2.238 0.00 0.00 H+0 HETATM 66 H UNK 0 1.768 -2.931 1.574 0.00 0.00 H+0 HETATM 67 H UNK 0 3.099 -2.152 -0.795 0.00 0.00 H+0 HETATM 68 H UNK 0 4.000 -2.745 0.609 0.00 0.00 H+0 HETATM 69 H UNK 0 3.600 -0.346 1.621 0.00 0.00 H+0 HETATM 70 H UNK 0 6.004 -2.271 1.106 0.00 0.00 H+0 HETATM 71 H UNK 0 5.312 -1.104 2.348 0.00 0.00 H+0 HETATM 72 H UNK 0 6.965 -0.800 1.607 0.00 0.00 H+0 HETATM 73 H UNK 0 6.852 -1.312 -0.799 0.00 0.00 H+0 HETATM 74 H UNK 0 5.247 -1.943 -1.201 0.00 0.00 H+0 HETATM 75 H UNK 0 5.805 -0.275 -1.783 0.00 0.00 H+0 HETATM 76 H UNK 0 6.515 1.121 1.177 0.00 0.00 H+0 HETATM 77 H UNK 0 8.316 3.458 -2.200 0.00 0.00 H+0 HETATM 78 H UNK 0 7.881 1.869 -3.044 0.00 0.00 H+0 HETATM 79 H UNK 0 9.364 2.023 -2.081 0.00 0.00 H+0 HETATM 80 H UNK 0 4.972 3.017 0.706 0.00 0.00 H+0 HETATM 81 H UNK 0 4.531 1.854 1.979 0.00 0.00 H+0 HETATM 82 H UNK 0 2.508 2.106 0.963 0.00 0.00 H+0 HETATM 83 H UNK 0 3.166 2.513 -0.638 0.00 0.00 H+0 HETATM 84 H UNK 0 3.454 -0.633 -2.109 0.00 0.00 H+0 HETATM 85 H UNK 0 2.213 0.624 -2.223 0.00 0.00 H+0 HETATM 86 H UNK 0 3.894 1.153 -2.072 0.00 0.00 H+0 HETATM 87 H UNK 0 0.816 1.687 -1.025 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.275 1.450 0.333 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.311 0.606 -1.242 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.618 -1.574 -1.590 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.154 -2.826 -0.316 0.00 0.00 H+0 HETATM 92 H UNK 0 0.042 -1.712 -0.999 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 44 45 CONECT 6 5 7 15 46 CONECT 7 6 8 47 48 CONECT 8 7 9 49 50 CONECT 9 8 10 11 51 CONECT 10 9 11 CONECT 11 10 12 13 9 CONECT 12 11 52 53 54 CONECT 13 11 14 55 56 CONECT 14 13 57 CONECT 15 6 16 39 58 CONECT 16 15 17 59 60 CONECT 17 16 18 61 62 CONECT 18 17 19 20 39 CONECT 19 18 63 64 65 CONECT 20 18 21 36 CONECT 21 20 22 66 CONECT 22 21 23 67 68 CONECT 23 22 24 34 69 CONECT 24 23 25 26 27 CONECT 25 24 70 71 72 CONECT 26 24 73 74 75 CONECT 27 24 28 32 76 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 77 78 79 CONECT 31 29 CONECT 32 27 33 80 81 CONECT 33 32 34 82 83 CONECT 34 33 35 36 23 CONECT 35 34 84 85 86 CONECT 36 34 37 20 CONECT 37 36 38 87 CONECT 38 37 39 88 89 CONECT 39 38 40 15 18 CONECT 40 39 90 91 92 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 7 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 12 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 15 CONECT 59 16 CONECT 60 16 CONECT 61 17 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 21 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 25 CONECT 71 25 CONECT 72 25 CONECT 73 26 CONECT 74 26 CONECT 75 26 CONECT 76 27 CONECT 77 30 CONECT 78 30 CONECT 79 30 CONECT 80 32 CONECT 81 32 CONECT 82 33 CONECT 83 33 CONECT 84 35 CONECT 85 35 CONECT 86 35 CONECT 87 37 CONECT 88 38 CONECT 89 38 CONECT 90 40 CONECT 91 40 CONECT 92 40 MASTER 0 0 0 0 0 0 0 0 92 0 192 0 END SMILES for NP0010411 (Hypocrellol F)[H]OC([H])([H])[C@]1(O[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C([H])([H])[C@]4([H])[C@](C3=C([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0010411 (Hypocrellol F)InChI=1S/C34H52O6/c1-21(36)38-19-23(9-12-29-34(8,20-35)40-29)24-13-17-33(7)26-10-11-27-30(3,4)28(39-22(2)37)15-16-31(27,5)25(26)14-18-32(24,33)6/h10,14,23-24,27-29,35H,9,11-13,15-20H2,1-8H3/t23-,24+,27-,28-,29+,31+,32+,33-,34+/m0/s1 3D Structure for NP0010411 (Hypocrellol F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C34H52O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 556.7840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 556.37639 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2S,5S,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-4-[(2R,3R)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@H](CCC1OC1(C)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]12C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H52O6/c1-21(36)38-19-23(9-12-29-34(8,20-35)40-29)24-13-17-33(7)26-10-11-27-30(3,4)28(39-22(2)37)15-16-31(27,5)25(26)14-18-32(24,33)6/h10,14,23-24,27-29,35H,9,11-13,15-20H2,1-8H3/t23-,24+,27-,28-,29?,31+,32+,33-,34?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SHYHPAQWKHVTCD-MKYSNJAYSA-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 | NPA019306 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101966745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
