Showing NP-Card for trigonoheterene (NP0041541)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:25:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:16:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041541 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonoheterene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonoheterene is found in Trigonostemon flavidus and Trigonostemon heterophyllus. trigonoheterene was first documented in 2012 (Li, Y.-X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0041541 (trigonoheterene)
Mrv1652306212101253D
53 54 0 0 0 0 999 V2000
-1.2174 2.4253 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 2.7345 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.7916 1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2995 2.1130 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.1642 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 3.1167 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 1.4225 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.3466 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -0.1779 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -1.0142 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -1.4715 2.8587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6251 -0.7288 1.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2813 0.4228 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.4903 3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 0.2849 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.3772 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1346 0.4682 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7332 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3383 -1.6618 -1.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1689 -1.6038 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 -2.1795 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8421 -2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.6957 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 0.2716 1.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3517 -0.4806 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 3.2087 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 1.4120 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 3.7917 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.6446 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 1.7653 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 3.1911 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 1.8527 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.4011 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -1.3851 3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -2.5444 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -1.4593 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 2.2741 3.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 1.6224 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -0.6255 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.2292 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 1.1305 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -0.0521 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.6686 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.4441 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -2.1962 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.4404 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.8197 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -2.5729 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.0167 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -0.2545 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.6643 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.0183 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -1.2867 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
14 13 2 3 0 0 0
16 17 1 0 0 0 0
5 6 2 0 0 0 0
9 24 1 0 0 0 0
19 20 1 0 0 0 0
16 8 1 0 0 0 0
20 22 1 0 0 0 0
3 24 1 0 0 0 0
20 21 2 0 0 0 0
12 11 1 0 0 0 0
22 23 1 0 0 0 0
11 10 1 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 6 0 0 0
10 9 2 0 0 0 0
24 25 1 0 0 0 0
8 9 1 0 0 0 0
3 4 1 0 0 0 0
8 7 2 0 0 0 0
3 2 1 1 0 0 0
3 5 1 0 0 0 0
2 1 2 3 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
7 32 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
10 33 1 0 0 0 0
24 52 1 1 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
25 53 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
2 28 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
M END
3D MOL for NP0041541 (trigonoheterene)
RDKit 3D
53 54 0 0 0 0 0 0 0 0999 V2000
-1.2174 2.4253 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 2.7345 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.7916 1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2995 2.1130 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.1642 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 3.1167 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 1.4225 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.3466 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -0.1779 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -1.0142 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -1.4715 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -0.7288 1.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2813 0.4228 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.4903 3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 0.2849 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.3772 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1346 0.4682 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7332 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -1.6618 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -1.6038 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 -2.1795 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8421 -2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.6957 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 0.2716 1.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3517 -0.4806 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 3.2087 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 1.4120 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 3.7917 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.6446 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 1.7653 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 3.1911 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 1.8527 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.4011 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -1.3851 3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -2.5444 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -1.4593 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 2.2741 3.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 1.6224 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -0.6255 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.2292 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 1.1305 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -0.0521 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.6686 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.4441 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -2.1962 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.4404 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.8197 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -2.5729 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.0167 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -0.2545 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.6643 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.0183 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -1.2867 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5 7 1 0
12 13 1 0
16 18 1 6
18 19 1 0
14 13 2 3
16 17 1 0
5 6 2 0
9 24 1 0
19 20 1 0
16 8 1 0
20 22 1 0
3 24 1 0
20 21 2 0
12 11 1 0
22 23 1 0
11 10 1 0
13 15 1 0
12 16 1 0
12 36 1 6
10 9 2 0
24 25 1 0
8 9 1 0
3 4 1 0
8 7 2 0
3 2 1 1
3 5 1 0
2 1 2 3
11 34 1 0
11 35 1 0
7 32 1 0
17 42 1 0
17 43 1 0
17 44 1 0
10 33 1 0
24 52 1 1
18 45 1 0
18 46 1 0
19 47 1 0
19 48 1 0
14 37 1 0
14 38 1 0
23 49 1 0
23 50 1 0
23 51 1 0
15 39 1 0
15 40 1 0
15 41 1 0
25 53 1 0
4 29 1 0
4 30 1 0
4 31 1 0
2 28 1 0
1 26 1 0
1 27 1 0
M END
3D SDF for NP0041541 (trigonoheterene)
Mrv1652306212101253D
53 54 0 0 0 0 999 V2000
-1.2174 2.4253 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 2.7345 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.7916 1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2995 2.1130 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.1642 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 3.1167 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 1.4225 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.3466 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -0.1779 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -1.0142 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -1.4715 2.8587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6251 -0.7288 1.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2813 0.4228 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.4903 3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 0.2849 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.3772 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1346 0.4682 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7332 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3383 -1.6618 -1.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1689 -1.6038 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 -2.1795 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8421 -2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.6957 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 0.2716 1.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3517 -0.4806 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 3.2087 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 1.4120 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 3.7917 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.6446 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 1.7653 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 3.1911 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 1.8527 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.4011 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -1.3851 3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -2.5444 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -1.4593 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 2.2741 3.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 1.6224 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -0.6255 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.2292 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 1.1305 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -0.0521 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.6686 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.4441 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -2.1962 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.4404 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.8197 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -2.5729 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.0167 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -0.2545 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.6643 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.0183 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -1.2867 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5 7 1 0 0 0 0
12 13 1 0 0 0 0
16 18 1 6 0 0 0
18 19 1 0 0 0 0
14 13 2 3 0 0 0
16 17 1 0 0 0 0
5 6 2 0 0 0 0
9 24 1 0 0 0 0
19 20 1 0 0 0 0
16 8 1 0 0 0 0
20 22 1 0 0 0 0
3 24 1 0 0 0 0
20 21 2 0 0 0 0
12 11 1 0 0 0 0
22 23 1 0 0 0 0
11 10 1 0 0 0 0
13 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 6 0 0 0
10 9 2 0 0 0 0
24 25 1 0 0 0 0
8 9 1 0 0 0 0
3 4 1 0 0 0 0
8 7 2 0 0 0 0
3 2 1 1 0 0 0
3 5 1 0 0 0 0
2 1 2 3 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
7 32 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
10 33 1 0 0 0 0
24 52 1 1 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
25 53 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
2 28 1 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041541
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C2=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@](C2=C([H])C(=O)[C@@]1(C([H])=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1
> <INCHI_KEY>
PIKVMTGDQLPDPG-PSOYPTMXSA-N
> <FORMULA>
C21H28O4
> <MOLECULAR_WEIGHT>
344.451
> <EXACT_MASS>
344.198759382
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
37.56136385598743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-(prop-1-en-2-yl)-1,2,3,5,6,7-hexahydronaphthalen-1-yl]propanoate
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
3.1737246043333336
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.847056201230714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3030976175816855
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
99.63909999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.02e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-(prop-1-en-2-yl)-3,5-dihydro-2H-naphthalen-1-yl]propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041541 (trigonoheterene)
RDKit 3D
53 54 0 0 0 0 0 0 0 0999 V2000
-1.2174 2.4253 3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 2.7345 2.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 1.7916 1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2995 2.1130 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9232 2.1642 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1442 3.1167 -0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 1.4225 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 0.3466 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -0.1779 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 -1.0142 2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 -1.4715 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6251 -0.7288 1.9925 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2813 0.4228 2.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.4903 3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7646 0.2849 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0597 -0.3772 0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1346 0.4682 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8968 -1.7332 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -1.6618 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -1.6038 -1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9073 -2.1795 -0.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.8421 -2.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 -0.6957 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 0.2716 1.5840 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3517 -0.4806 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9727 3.2087 4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 1.4120 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 3.7917 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.6446 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0025 1.7653 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4583 3.1911 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 1.8527 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 -1.4011 3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -1.3851 3.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -2.5444 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -1.4593 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1332 2.2741 3.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 1.6224 3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 -0.6255 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2977 0.2292 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1768 1.1305 3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -0.0521 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.6686 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2886 1.4441 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8913 -2.1962 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.4404 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.8197 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6213 -2.5729 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.0167 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -0.2545 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4975 -1.6643 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 0.0183 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 -1.2867 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5 7 1 0
12 13 1 0
16 18 1 6
18 19 1 0
14 13 2 3
16 17 1 0
5 6 2 0
9 24 1 0
19 20 1 0
16 8 1 0
20 22 1 0
3 24 1 0
20 21 2 0
12 11 1 0
22 23 1 0
11 10 1 0
13 15 1 0
12 16 1 0
12 36 1 6
10 9 2 0
24 25 1 0
8 9 1 0
3 4 1 0
8 7 2 0
3 2 1 1
3 5 1 0
2 1 2 3
11 34 1 0
11 35 1 0
7 32 1 0
17 42 1 0
17 43 1 0
17 44 1 0
10 33 1 0
24 52 1 1
18 45 1 0
18 46 1 0
19 47 1 0
19 48 1 0
14 37 1 0
14 38 1 0
23 49 1 0
23 50 1 0
23 51 1 0
15 39 1 0
15 40 1 0
15 41 1 0
25 53 1 0
4 29 1 0
4 30 1 0
4 31 1 0
2 28 1 0
1 26 1 0
1 27 1 0
M END
PDB for NP0041541 (trigonoheterene)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -1.217 2.425 3.745 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.472 2.735 2.466 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.843 1.792 1.317 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.300 2.113 0.920 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.923 2.164 0.147 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.144 3.117 -0.606 0.00 0.00 O+0 HETATM 7 C UNK 0 0.353 1.423 -0.045 0.00 0.00 C+0 HETATM 8 C UNK 0 0.698 0.347 0.685 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.237 -0.178 1.683 0.00 0.00 C+0 HETATM 10 C UNK 0 0.167 -1.014 2.656 0.00 0.00 C+0 HETATM 11 C UNK 0 1.580 -1.472 2.859 0.00 0.00 C+0 HETATM 12 C UNK 0 2.625 -0.729 1.992 0.00 0.00 C+0 HETATM 13 C UNK 0 3.281 0.423 2.774 0.00 0.00 C+0 HETATM 14 C UNK 0 2.622 1.490 3.255 0.00 0.00 C+0 HETATM 15 C UNK 0 4.765 0.285 3.006 0.00 0.00 C+0 HETATM 16 C UNK 0 2.060 -0.377 0.550 0.00 0.00 C+0 HETATM 17 C UNK 0 3.135 0.468 -0.191 0.00 0.00 C+0 HETATM 18 C UNK 0 1.897 -1.733 -0.239 0.00 0.00 C+0 HETATM 19 C UNK 0 1.338 -1.662 -1.666 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.169 -1.604 -1.708 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.907 -2.180 -0.918 0.00 0.00 O+0 HETATM 22 O UNK 0 -0.574 -0.842 -2.759 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.991 -0.696 -2.881 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.686 0.272 1.584 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.352 -0.481 0.563 0.00 0.00 O+0 HETATM 26 H UNK 0 -0.973 3.209 4.458 0.00 0.00 H+0 HETATM 27 H UNK 0 -1.246 1.412 4.130 0.00 0.00 H+0 HETATM 28 H UNK 0 -1.428 3.792 2.193 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.574 1.645 -0.033 0.00 0.00 H+0 HETATM 30 H UNK 0 -4.003 1.765 1.686 0.00 0.00 H+0 HETATM 31 H UNK 0 -3.458 3.191 0.791 0.00 0.00 H+0 HETATM 32 H UNK 0 0.991 1.853 -0.807 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.558 -1.401 3.369 0.00 0.00 H+0 HETATM 34 H UNK 0 1.833 -1.385 3.923 0.00 0.00 H+0 HETATM 35 H UNK 0 1.617 -2.544 2.631 0.00 0.00 H+0 HETATM 36 H UNK 0 3.435 -1.459 1.837 0.00 0.00 H+0 HETATM 37 H UNK 0 3.133 2.274 3.806 0.00 0.00 H+0 HETATM 38 H UNK 0 1.556 1.622 3.118 0.00 0.00 H+0 HETATM 39 H UNK 0 4.974 -0.626 3.578 0.00 0.00 H+0 HETATM 40 H UNK 0 5.298 0.229 2.052 0.00 0.00 H+0 HETATM 41 H UNK 0 5.177 1.131 3.567 0.00 0.00 H+0 HETATM 42 H UNK 0 4.100 -0.052 -0.202 0.00 0.00 H+0 HETATM 43 H UNK 0 2.873 0.669 -1.234 0.00 0.00 H+0 HETATM 44 H UNK 0 3.289 1.444 0.282 0.00 0.00 H+0 HETATM 45 H UNK 0 2.891 -2.196 -0.310 0.00 0.00 H+0 HETATM 46 H UNK 0 1.290 -2.440 0.339 0.00 0.00 H+0 HETATM 47 H UNK 0 1.759 -0.820 -2.220 0.00 0.00 H+0 HETATM 48 H UNK 0 1.621 -2.573 -2.207 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.362 -0.017 -2.109 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.201 -0.255 -3.859 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.498 -1.664 -2.826 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.217 0.018 2.510 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.829 -1.287 0.367 0.00 0.00 H+0 CONECT 1 2 26 27 CONECT 2 3 1 28 CONECT 3 24 4 2 5 CONECT 4 3 29 30 31 CONECT 5 7 6 3 CONECT 6 5 CONECT 7 5 8 32 CONECT 8 16 9 7 CONECT 9 24 10 8 CONECT 10 11 9 33 CONECT 11 12 10 34 35 CONECT 12 13 11 16 36 CONECT 13 12 14 15 CONECT 14 13 37 38 CONECT 15 13 39 40 41 CONECT 16 18 17 8 12 CONECT 17 16 42 43 44 CONECT 18 16 19 45 46 CONECT 19 18 20 47 48 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 49 50 51 CONECT 24 9 3 25 52 CONECT 25 24 53 CONECT 26 1 CONECT 27 1 CONECT 28 2 CONECT 29 4 CONECT 30 4 CONECT 31 4 CONECT 32 7 CONECT 33 10 CONECT 34 11 CONECT 35 11 CONECT 36 12 CONECT 37 14 CONECT 38 14 CONECT 39 15 CONECT 40 15 CONECT 41 15 CONECT 42 17 CONECT 43 17 CONECT 44 17 CONECT 45 18 CONECT 46 18 CONECT 47 19 CONECT 48 19 CONECT 49 23 CONECT 50 23 CONECT 51 23 CONECT 52 24 CONECT 53 25 MASTER 0 0 0 0 0 0 0 0 53 0 108 0 END SMILES for NP0041541 (trigonoheterene)[H]O[C@@]1([H])C2=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@](C2=C([H])C(=O)[C@@]1(C([H])=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] INCHI for NP0041541 (trigonoheterene)InChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1 3D Structure for NP0041541 (trigonoheterene) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C21H28O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 344.4510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 344.19876 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-(prop-1-en-2-yl)-1,2,3,5,6,7-hexahydronaphthalen-1-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-(prop-1-en-2-yl)-3,5-dihydro-2H-naphthalen-1-yl]propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])C2=C([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@](C2=C([H])C(=O)[C@@]1(C([H])=C([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PIKVMTGDQLPDPG-PSOYPTMXSA-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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