Showing NP-Card for (1E,3Z)-11,12-epoxycembra-1,3-dien-6-one (NP0026578)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:25:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (1E,3Z)-11,12-epoxycembra-1,3-dien-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1E,3Z)-11,12-epoxycembra-1,3-dien-6-one is found in Eunicea tourniforti. (1E,3Z)-11,12-epoxycembra-1,3-dien-6-one was first documented in 2003 (Marville, K. I., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)
Mrv1652306192120253D
54 55 0 0 0 0 999 V2000
-3.9562 -0.5830 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -1.0134 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.4385 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -1.8920 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -1.9394 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.5795 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0914 -3.8890 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -1.6412 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 -1.4658 -1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3189 0.0172 -1.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1774 0.9864 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4241 1.0020 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.3177 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 1.7019 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3186 1.4474 1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2766 2.7370 1.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2363 2.5115 3.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1031 3.8710 4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 1.5782 3.8997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5200 0.1015 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -0.2709 3.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -0.9140 4.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4348 -1.2130 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.4578 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -0.6570 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -1.4510 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -2.2428 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.8471 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -3.7219 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -4.3971 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -4.5721 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.7045 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -1.4061 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -2.1069 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.7089 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -2.0744 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 0.3137 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.1210 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 1.7506 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.2395 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 0.0307 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.0783 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 0.7977 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 0.9274 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 3.3487 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 3.3254 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 2.0923 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 3.7571 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 4.3508 3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 4.5456 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 1.7096 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 1.8293 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -0.6324 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.8952 4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
11 14 1 0 0 0 0
22 20 1 0 0 0 0
14 15 1 0 0 0 0
20 19 1 0 0 0 0
15 16 1 0 0 0 0
19 17 1 0 0 0 0
16 17 1 0 0 0 0
2 1 1 0 0 0 0
5 4 2 0 0 0 0
20 21 2 0 0 0 0
5 9 1 0 0 0 0
17 18 1 0 0 0 0
4 3 1 0 0 0 0
14 13 1 0 0 0 0
11 13 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 6 0 0 0
3 2 2 0 0 0 0
5 6 1 0 0 0 0
10 11 1 0 0 0 0
6 7 1 0 0 0 0
2 22 1 0 0 0 0
6 8 1 0 0 0 0
4 27 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
3 26 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
14 42 1 6 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 1 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
6 28 1 1 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
M END
3D MOL for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)
RDKit 3D
54 55 0 0 0 0 0 0 0 0999 V2000
-3.9562 -0.5830 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -1.0134 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.4385 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -1.8920 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -1.9394 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.5795 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0914 -3.8890 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -1.6412 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 -1.4658 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 0.0172 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 0.9864 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4241 1.0020 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.3177 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 1.7019 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3186 1.4474 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 2.7370 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 2.5115 3.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1031 3.8710 4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 1.5782 3.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 0.1015 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -0.2709 3.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -0.9140 4.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -1.2130 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.4578 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -0.6570 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -1.4510 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -2.2428 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.8471 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -3.7219 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -4.3971 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -4.5721 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.7045 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -1.4061 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -2.1069 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.7089 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -2.0744 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 0.3137 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.1210 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 1.7506 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.2395 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 0.0307 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.0783 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 0.7977 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 0.9274 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 3.3487 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 3.3254 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 2.0923 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 3.7571 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 4.3508 3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 4.5456 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 1.7096 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 1.8293 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -0.6324 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.8952 4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
11 14 1 0
22 20 1 0
14 15 1 0
20 19 1 0
15 16 1 0
19 17 1 0
16 17 1 0
2 1 1 0
5 4 2 0
20 21 2 0
5 9 1 0
17 18 1 0
4 3 1 0
14 13 1 0
11 13 1 0
9 10 1 0
11 12 1 6
3 2 2 0
5 6 1 0
10 11 1 0
6 7 1 0
2 22 1 0
6 8 1 0
4 27 1 0
9 35 1 0
9 36 1 0
3 26 1 0
10 37 1 0
10 38 1 0
22 53 1 0
22 54 1 0
14 42 1 6
15 43 1 0
15 44 1 0
19 51 1 0
19 52 1 0
16 45 1 0
16 46 1 0
17 47 1 1
1 23 1 0
1 24 1 0
1 25 1 0
18 48 1 0
18 49 1 0
18 50 1 0
12 39 1 0
12 40 1 0
12 41 1 0
6 28 1 1
7 29 1 0
7 30 1 0
7 31 1 0
8 32 1 0
8 33 1 0
8 34 1 0
M END
3D SDF for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)
Mrv1652306192120253D
54 55 0 0 0 0 999 V2000
-3.9562 -0.5830 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -1.0134 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.4385 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -1.8920 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -1.9394 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.5795 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0914 -3.8890 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -1.6412 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 -1.4658 -1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3189 0.0172 -1.2703 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1774 0.9864 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4241 1.0020 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.3177 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 1.7019 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3186 1.4474 1.0955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2766 2.7370 1.9147 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2363 2.5115 3.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1031 3.8710 4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 1.5782 3.8997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5200 0.1015 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -0.2709 3.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -0.9140 4.0884 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4348 -1.2130 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.4578 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -0.6570 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -1.4510 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -2.2428 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.8471 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -3.7219 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -4.3971 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -4.5721 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.7045 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -1.4061 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -2.1069 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.7089 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -2.0744 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 0.3137 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.1210 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 1.7506 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.2395 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 0.0307 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.0783 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 0.7977 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 0.9274 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 3.3487 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 3.3254 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 2.0923 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 3.7571 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 4.3508 3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 4.5456 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 1.7096 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 1.8293 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -0.6324 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.8952 4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
11 14 1 0 0 0 0
22 20 1 0 0 0 0
14 15 1 0 0 0 0
20 19 1 0 0 0 0
15 16 1 0 0 0 0
19 17 1 0 0 0 0
16 17 1 0 0 0 0
2 1 1 0 0 0 0
5 4 2 0 0 0 0
20 21 2 0 0 0 0
5 9 1 0 0 0 0
17 18 1 0 0 0 0
4 3 1 0 0 0 0
14 13 1 0 0 0 0
11 13 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 6 0 0 0
3 2 2 0 0 0 0
5 6 1 0 0 0 0
10 11 1 0 0 0 0
6 7 1 0 0 0 0
2 22 1 0 0 0 0
6 8 1 0 0 0 0
4 27 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
3 26 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
14 42 1 6 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 1 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
6 28 1 1 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026578
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]/C1=C(C([H])([H])[H])/C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])/C(=C\1/[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/b15-6-,17-8+/t16-,19+,20-/m1/s1
> <INCHI_KEY>
LDROFFAQTPADQI-DHTMHHGQSA-N
> <FORMULA>
C20H32O2
> <MOLECULAR_WEIGHT>
304.474
> <EXACT_MASS>
304.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
36.38674753087871
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,4R,8Z,10E,14R)-4,8,14-trimethyl-11-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
4.806887779
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.45487651204557
> <JCHEM_PKA_STRONGEST_BASIC>
-4.224179957048784
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
93.70989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.75e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,8Z,10E,14R)-11-isopropyl-4,8,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)
RDKit 3D
54 55 0 0 0 0 0 0 0 0999 V2000
-3.9562 -0.5830 3.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 -1.0134 2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1154 -1.4385 1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7803 -1.8920 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -1.9394 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.5795 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0914 -3.8890 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -1.6412 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9133 -1.4658 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3189 0.0172 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 0.9864 -1.4911 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4241 1.0020 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 2.3177 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5617 1.7019 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3186 1.4474 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 2.7370 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 2.5115 3.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1031 3.8710 4.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9065 1.5782 3.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 0.1015 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 -0.2709 3.9369 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6514 -0.9140 4.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4348 -1.2130 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 0.4578 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5500 -0.6570 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 -1.4510 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -2.2428 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5307 -2.8471 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -3.7219 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0620 -4.3971 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 -4.5721 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2680 -0.7045 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 -1.4061 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2006 -2.1069 -0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2990 -1.7089 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8198 -2.0744 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9165 0.3137 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0030 0.1210 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 1.7506 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 1.2395 -3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8561 0.0307 -3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 2.0783 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1172 0.7977 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 0.9274 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 3.3487 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 3.3254 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2037 2.0923 3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1570 3.7571 5.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 4.3508 3.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 4.5456 3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7775 1.7096 3.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 1.8293 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2362 -0.6324 4.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 -1.8952 4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
11 14 1 0
22 20 1 0
14 15 1 0
20 19 1 0
15 16 1 0
19 17 1 0
16 17 1 0
2 1 1 0
5 4 2 0
20 21 2 0
5 9 1 0
17 18 1 0
4 3 1 0
14 13 1 0
11 13 1 0
9 10 1 0
11 12 1 6
3 2 2 0
5 6 1 0
10 11 1 0
6 7 1 0
2 22 1 0
6 8 1 0
4 27 1 0
9 35 1 0
9 36 1 0
3 26 1 0
10 37 1 0
10 38 1 0
22 53 1 0
22 54 1 0
14 42 1 6
15 43 1 0
15 44 1 0
19 51 1 0
19 52 1 0
16 45 1 0
16 46 1 0
17 47 1 1
1 23 1 0
1 24 1 0
1 25 1 0
18 48 1 0
18 49 1 0
18 50 1 0
12 39 1 0
12 40 1 0
12 41 1 0
6 28 1 1
7 29 1 0
7 30 1 0
7 31 1 0
8 32 1 0
8 33 1 0
8 34 1 0
M END
PDB for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.956 -0.583 3.065 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.527 -1.013 2.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.115 -1.438 1.647 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.780 -1.892 1.317 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.225 -1.939 0.085 0.00 0.00 C+0 HETATM 6 C UNK 0 1.161 -2.579 -0.059 0.00 0.00 C+0 HETATM 7 C UNK 0 1.091 -3.889 -0.852 0.00 0.00 C+0 HETATM 8 C UNK 0 2.209 -1.641 -0.656 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.913 -1.466 -1.188 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.319 0.017 -1.270 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.177 0.986 -1.491 0.00 0.00 C+0 HETATM 12 C UNK 0 0.424 1.002 -2.869 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.526 2.318 -1.050 0.00 0.00 O+0 HETATM 14 C UNK 0 0.562 1.702 -0.357 0.00 0.00 C+0 HETATM 15 C UNK 0 0.319 1.447 1.095 0.00 0.00 C+0 HETATM 16 C UNK 0 0.277 2.737 1.915 0.00 0.00 C+0 HETATM 17 C UNK 0 0.236 2.511 3.444 0.00 0.00 C+0 HETATM 18 C UNK 0 0.103 3.871 4.141 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.907 1.578 3.900 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.520 0.102 3.946 0.00 0.00 C+0 HETATM 21 O UNK 0 0.656 -0.271 3.937 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.651 -0.914 4.088 0.00 0.00 C+0 HETATM 23 H UNK 0 -4.435 -1.213 3.822 0.00 0.00 H+0 HETATM 24 H UNK 0 -3.996 0.458 3.402 0.00 0.00 H+0 HETATM 25 H UNK 0 -4.550 -0.657 2.148 0.00 0.00 H+0 HETATM 26 H UNK 0 -2.834 -1.451 0.830 0.00 0.00 H+0 HETATM 27 H UNK 0 -0.187 -2.243 2.161 0.00 0.00 H+0 HETATM 28 H UNK 0 1.531 -2.847 0.941 0.00 0.00 H+0 HETATM 29 H UNK 0 0.823 -3.722 -1.900 0.00 0.00 H+0 HETATM 30 H UNK 0 2.062 -4.397 -0.837 0.00 0.00 H+0 HETATM 31 H UNK 0 0.353 -4.572 -0.418 0.00 0.00 H+0 HETATM 32 H UNK 0 2.268 -0.705 -0.095 0.00 0.00 H+0 HETATM 33 H UNK 0 2.001 -1.406 -1.703 0.00 0.00 H+0 HETATM 34 H UNK 0 3.201 -2.107 -0.620 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.299 -1.709 -2.061 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.820 -2.074 -1.311 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.917 0.314 -0.404 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.003 0.121 -2.124 0.00 0.00 H+0 HETATM 39 H UNK 0 1.219 1.751 -2.956 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.340 1.240 -3.617 0.00 0.00 H+0 HETATM 41 H UNK 0 0.856 0.031 -3.122 0.00 0.00 H+0 HETATM 42 H UNK 0 1.560 2.078 -0.546 0.00 0.00 H+0 HETATM 43 H UNK 0 1.117 0.798 1.468 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.627 0.927 1.234 0.00 0.00 H+0 HETATM 45 H UNK 0 1.155 3.349 1.672 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.597 3.325 1.605 0.00 0.00 H+0 HETATM 47 H UNK 0 1.204 2.092 3.747 0.00 0.00 H+0 HETATM 48 H UNK 0 0.157 3.757 5.229 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.851 4.351 3.896 0.00 0.00 H+0 HETATM 50 H UNK 0 0.911 4.546 3.838 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.778 1.710 3.250 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.217 1.829 4.922 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.236 -0.632 4.972 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.219 -1.895 4.318 0.00 0.00 H+0 CONECT 1 2 23 24 25 CONECT 2 1 3 22 CONECT 3 4 2 26 CONECT 4 5 3 27 CONECT 5 4 9 6 CONECT 6 5 7 8 28 CONECT 7 6 29 30 31 CONECT 8 6 32 33 34 CONECT 9 5 10 35 36 CONECT 10 9 11 37 38 CONECT 11 14 13 12 10 CONECT 12 11 39 40 41 CONECT 13 14 11 CONECT 14 11 15 13 42 CONECT 15 14 16 43 44 CONECT 16 15 17 45 46 CONECT 17 19 16 18 47 CONECT 18 17 48 49 50 CONECT 19 20 17 51 52 CONECT 20 22 19 21 CONECT 21 20 CONECT 22 20 2 53 54 CONECT 23 1 CONECT 24 1 CONECT 25 1 CONECT 26 3 CONECT 27 4 CONECT 28 6 CONECT 29 7 CONECT 30 7 CONECT 31 7 CONECT 32 8 CONECT 33 8 CONECT 34 8 CONECT 35 9 CONECT 36 9 CONECT 37 10 CONECT 38 10 CONECT 39 12 CONECT 40 12 CONECT 41 12 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 16 CONECT 46 16 CONECT 47 17 CONECT 48 18 CONECT 49 18 CONECT 50 18 CONECT 51 19 CONECT 52 19 CONECT 53 22 CONECT 54 22 MASTER 0 0 0 0 0 0 0 0 54 0 110 0 END SMILES for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)[H]/C1=C(C([H])([H])[H])/C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])/C(=C\1/[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one)InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/b15-6-,17-8+/t16-,19+,20-/m1/s1 3D Structure for NP0026578 ((1E,3Z)-11,12-epoxycembra-1,3-dien-6-one) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C20H32O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 304.4740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 304.24023 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4R,8Z,10E,14R)-4,8,14-trimethyl-11-(propan-2-yl)-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4R,8Z,10E,14R)-11-isopropyl-4,8,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]/C1=C(C([H])([H])[H])/C([H])([H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])O[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])/C(=C\1/[H])C([H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C20H32O2/c1-14(2)17-8-6-15(3)12-18(21)13-16(4)7-9-19-20(5,22-19)11-10-17/h6,8,14,16,19H,7,9-13H2,1-5H3/b15-6-,17-8+/t16-,19+,20-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LDROFFAQTPADQI-DHTMHHGQSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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