Showing NP-Card for 7β,9α-dihydroxypimara-8(14),15-diene (NP0010697)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:07:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:06:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 7β,9α-dihydroxypimara-8(14),15-diene | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 7β,9α-dihydroxypimara-8(14),15-diene is found in Epicoccum sp. HS-1. Based on a literature review very few articles have been published on (2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthrene-4a,10-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)
Mrv1652306242121123D
54 56 0 0 0 0 999 V2000
3.7346 0.0672 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.6094 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 0.0262 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7882 0.6566 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.1686 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.9702 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.0822 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 2.7212 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6507 0.6473 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4779 0.2573 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9723 0.1966 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4622 1.1647 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.7366 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.1832 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5706 -2.2364 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1026 -2.0019 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7274 -0.5489 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1644 -0.4220 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.4304 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0554 -1.1213 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -1.0180 -1.4301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0461 -0.9417 -1.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5393 1.1421 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -0.3721 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.6686 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 0.6796 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.0453 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 1.6815 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.1974 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.8780 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 3.2885 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 2.3887 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 1.9014 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.2739 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 2.0177 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.6495 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 1.6160 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 0.4697 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 0.3329 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 1.8437 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.0996 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.5154 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -3.1879 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.5514 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -2.6395 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -2.2324 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.6607 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -1.2886 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 0.4634 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -2.0625 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -0.4623 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -2.0489 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 -1.9677 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -0.7486 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 3 1 0 0 0 0
19 6 1 0 0 0 0
17 10 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
7 30 1 1 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 1 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
M END
3D MOL for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
3.7346 0.0672 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.6094 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 0.0262 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7882 0.6566 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.1686 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.9702 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.0822 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 2.7212 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6507 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 0.2573 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9723 0.1966 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4622 1.1647 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.7366 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.1832 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 -2.2364 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -2.0019 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -0.5489 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1644 -0.4220 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.4304 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0554 -1.1213 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -1.0180 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -0.9417 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 1.1421 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -0.3721 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.6686 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 0.6796 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.0453 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 1.6815 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.1974 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.8780 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 3.2885 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 2.3887 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 1.9014 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.2739 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 2.0177 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.6495 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 1.6160 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 0.4697 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 0.3329 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 1.8437 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.0996 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.5154 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -3.1879 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.5514 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -2.6395 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -2.2324 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.6607 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -1.2886 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 0.4634 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -2.0625 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -0.4623 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -2.0489 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 -1.9677 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -0.7486 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 1
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 3 1 0
19 6 1 0
17 10 1 0
1 23 1 0
1 24 1 0
2 25 1 0
4 26 1 0
4 27 1 0
4 28 1 0
5 29 1 0
7 30 1 1
8 31 1 0
9 32 1 0
9 33 1 0
10 34 1 1
12 35 1 0
12 36 1 0
12 37 1 0
13 38 1 0
13 39 1 0
13 40 1 0
14 41 1 0
14 42 1 0
15 43 1 0
15 44 1 0
16 45 1 0
16 46 1 0
18 47 1 0
18 48 1 0
18 49 1 0
20 50 1 0
21 51 1 0
21 52 1 0
22 53 1 0
22 54 1 0
M END
3D SDF for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)
Mrv1652306242121123D
54 56 0 0 0 0 999 V2000
3.7346 0.0672 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.6094 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 0.0262 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7882 0.6566 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.1686 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.9702 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.0822 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 2.7212 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6507 0.6473 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4779 0.2573 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9723 0.1966 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4622 1.1647 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.7366 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.1832 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5706 -2.2364 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1026 -2.0019 -0.2019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7274 -0.5489 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1644 -0.4220 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.4304 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0554 -1.1213 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -1.0180 -1.4301 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0461 -0.9417 -1.1762 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5393 1.1421 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -0.3721 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.6686 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 0.6796 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.0453 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 1.6815 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.1974 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.8780 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 3.2885 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 2.3887 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 1.9014 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.2739 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 2.0177 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.6495 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 1.6160 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 0.4697 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 0.3329 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 1.8437 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.0996 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.5154 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -3.1879 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.5514 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -2.6395 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -2.2324 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.6607 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -1.2886 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 0.4634 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -2.0625 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -0.4623 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -2.0489 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 -1.9677 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -0.7486 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 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
11 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 3 1 0 0 0 0
19 6 1 0 0 0 0
17 10 1 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 25 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 29 1 0 0 0 0
7 30 1 1 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 1 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010697
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C2=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1
> <INCHI_KEY>
ZGGQYGIKHFZLQI-CZKCSJLSSA-N
> <FORMULA>
C20H32O2
> <MOLECULAR_WEIGHT>
304.474
> <EXACT_MASS>
304.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
36.25735388581968
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthrene-4a,10-diol
> <ALOGPS_LOGP>
3.95
> <JCHEM_LOGP>
3.641288608000001
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.682185491994215
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.692443499358173
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0067374863702456
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
91.5072
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4a,10-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)
RDKit 3D
54 56 0 0 0 0 0 0 0 0999 V2000
3.7346 0.0672 2.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -0.6094 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 0.0262 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7882 0.6566 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 1.1686 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.9702 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 2.0822 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 2.7212 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0194 1.6507 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 0.2573 0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9723 0.1966 0.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4622 1.1647 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.7366 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -1.1832 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 -2.2364 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -2.0019 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7274 -0.5489 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1644 -0.4220 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -0.4304 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0554 -1.1213 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5743 -1.0180 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0461 -0.9417 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 1.1421 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 -0.3721 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.6686 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8318 0.6796 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6157 0.0453 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8616 1.6815 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.1974 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 2.8780 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 3.2885 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8295 2.3887 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8952 1.9014 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.2739 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 2.0177 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 0.6495 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6481 1.6160 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 0.4697 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9611 0.3329 2.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 1.8437 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3077 -1.0996 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 -1.5154 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -3.1879 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7339 -2.5514 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -2.6395 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -2.2324 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 -0.6607 -2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6858 -1.2886 -2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8807 0.4634 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -2.0625 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3917 -0.4623 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -2.0489 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 -1.9677 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -0.7486 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
3 2 1 1
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 6
11 13 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 6
17 19 1 0
19 20 1 1
19 21 1 0
21 22 1 0
22 3 1 0
19 6 1 0
17 10 1 0
1 23 1 0
1 24 1 0
2 25 1 0
4 26 1 0
4 27 1 0
4 28 1 0
5 29 1 0
7 30 1 1
8 31 1 0
9 32 1 0
9 33 1 0
10 34 1 1
12 35 1 0
12 36 1 0
12 37 1 0
13 38 1 0
13 39 1 0
13 40 1 0
14 41 1 0
14 42 1 0
15 43 1 0
15 44 1 0
16 45 1 0
16 46 1 0
18 47 1 0
18 48 1 0
18 49 1 0
20 50 1 0
21 51 1 0
21 52 1 0
22 53 1 0
22 54 1 0
M END
PDB for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 3.735 0.067 2.320 0.00 0.00 C+0 HETATM 2 C UNK 0 3.722 -0.609 1.185 0.00 0.00 C+0 HETATM 3 C UNK 0 3.454 0.026 -0.117 0.00 0.00 C+0 HETATM 4 C UNK 0 4.788 0.657 -0.576 0.00 0.00 C+0 HETATM 5 C UNK 0 2.510 1.169 -0.025 0.00 0.00 C+0 HETATM 6 C UNK 0 1.198 0.970 -0.125 0.00 0.00 C+0 HETATM 7 C UNK 0 0.216 2.082 -0.040 0.00 0.00 C+0 HETATM 8 O UNK 0 0.007 2.721 -1.269 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.019 1.651 0.647 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.478 0.257 0.450 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.972 0.197 0.261 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.462 1.165 -0.790 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.525 0.737 1.597 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.496 -1.183 0.055 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.571 -2.236 -0.354 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.103 -2.002 -0.202 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.727 -0.549 -0.564 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.164 -0.422 -1.977 0.00 0.00 C+0 HETATM 19 C UNK 0 0.746 -0.430 -0.333 0.00 0.00 C+0 HETATM 20 O UNK 0 1.055 -1.121 0.861 0.00 0.00 O+0 HETATM 21 C UNK 0 1.574 -1.018 -1.430 0.00 0.00 C+0 HETATM 22 C UNK 0 3.046 -0.942 -1.176 0.00 0.00 C+0 HETATM 23 H UNK 0 3.539 1.142 2.302 0.00 0.00 H+0 HETATM 24 H UNK 0 3.928 -0.372 3.287 0.00 0.00 H+0 HETATM 25 H UNK 0 3.916 -1.669 1.218 0.00 0.00 H+0 HETATM 26 H UNK 0 4.832 0.680 -1.666 0.00 0.00 H+0 HETATM 27 H UNK 0 5.616 0.045 -0.157 0.00 0.00 H+0 HETATM 28 H UNK 0 4.862 1.682 -0.192 0.00 0.00 H+0 HETATM 29 H UNK 0 2.836 2.197 0.125 0.00 0.00 H+0 HETATM 30 H UNK 0 0.745 2.878 0.571 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.805 3.289 -1.131 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.829 2.389 0.349 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.895 1.901 1.747 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.303 -0.274 1.440 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.043 2.018 -0.377 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.187 0.650 -1.488 0.00 0.00 H+0 HETATM 37 H UNK 0 -2.648 1.616 -1.385 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.600 0.470 1.626 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.961 0.333 2.442 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.458 1.844 1.577 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.308 -1.100 -0.733 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.082 -1.515 0.965 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.783 -3.188 0.219 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.734 -2.551 -1.429 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.545 -2.640 -0.914 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.735 -2.232 0.811 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.252 -0.661 -2.020 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.686 -1.289 -2.529 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.881 0.463 -2.527 0.00 0.00 H+0 HETATM 50 H UNK 0 1.285 -2.063 0.595 0.00 0.00 H+0 HETATM 51 H UNK 0 1.392 -0.462 -2.397 0.00 0.00 H+0 HETATM 52 H UNK 0 1.258 -2.049 -1.627 0.00 0.00 H+0 HETATM 53 H UNK 0 3.372 -1.968 -0.834 0.00 0.00 H+0 HETATM 54 H UNK 0 3.622 -0.749 -2.095 0.00 0.00 H+0 CONECT 1 2 23 24 CONECT 2 1 3 25 CONECT 3 2 4 5 22 CONECT 4 3 26 27 28 CONECT 5 3 6 29 CONECT 6 5 7 19 CONECT 7 6 8 9 30 CONECT 8 7 31 CONECT 9 7 10 32 33 CONECT 10 9 11 17 34 CONECT 11 10 12 13 14 CONECT 12 11 35 36 37 CONECT 13 11 38 39 40 CONECT 14 11 15 41 42 CONECT 15 14 16 43 44 CONECT 16 15 17 45 46 CONECT 17 16 18 19 10 CONECT 18 17 47 48 49 CONECT 19 17 20 21 6 CONECT 20 19 50 CONECT 21 19 22 51 52 CONECT 22 21 3 53 54 CONECT 23 1 CONECT 24 1 CONECT 25 2 CONECT 26 4 CONECT 27 4 CONECT 28 4 CONECT 29 5 CONECT 30 7 CONECT 31 8 CONECT 32 9 CONECT 33 9 CONECT 34 10 CONECT 35 12 CONECT 36 12 CONECT 37 12 CONECT 38 13 CONECT 39 13 CONECT 40 13 CONECT 41 14 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 16 CONECT 46 16 CONECT 47 18 CONECT 48 18 CONECT 49 18 CONECT 50 20 CONECT 51 21 CONECT 52 21 CONECT 53 22 CONECT 54 22 MASTER 0 0 0 0 0 0 0 0 54 0 112 0 END SMILES for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)[H]O[C@]1([H])C2=C([H])[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(O[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H] INCHI for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene)InChI=1S/C20H32O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1 3D Structure for NP0010697 (7β,9α-dihydroxypimara-8(14),15-diene) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C20H32O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 304.4740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 304.24023 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthrene-4a,10-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4a,10-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CCC[C@@]2(C)[C@H]1C[C@H](O)C1=C[C@](C)(CC[C@]21O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C20H32O2/c1-6-18(4)10-11-20(22)14(13-18)15(21)12-16-17(2,3)8-7-9-19(16,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZGGQYGIKHFZLQI-CZKCSJLSSA-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 | NPA002923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28530310 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70695903 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
