Showing NP-Card for (-)-Coriarioside A (NP0081566)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 02:33:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 02:33:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0081566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Coriarioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CORIARIOSIDE A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (-)-Coriarioside A is found in Albizia coriaria . Based on a literature review very few articles have been published on CORIARIOSIDE A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0081566 ((-)-Coriarioside A)
Mrv1652304292204342D
174188 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3895 -8.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9770 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7395 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 -13.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -13.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 -11.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2145 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3056 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 -1.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4776 4.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0551 2.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5164 3.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1295 3.8616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8440 3.4491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6725 2.6421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2245 2.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5977 3.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0433 4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7107 5.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 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 2 0 0 0 0
16 19 1 6 0 0 0
20 19 1 1 0 0 0
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20 25 1 0 0 0 0
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38 37 1 1 0 0 0
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38 43 1 0 0 0 0
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51 52 1 0 0 0 0
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172173 1 0 0 0 0
147174 1 6 0 0 0
M END
3D MOL for NP0081566 ((-)-Coriarioside A)
RDKit 3D
362376 0 0 0 0 0 0 0 0999 V2000
-4.7269 -7.5562 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -8.3152 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 -7.8756 3.0331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2029 -6.3969 3.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 -8.6290 3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 -8.4528 3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -7.1225 3.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1119 -6.8702 3.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 -7.9609 4.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 -5.5566 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 -4.6351 3.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -5.1836 4.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2681 -3.8795 4.2049 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5429 -4.0780 3.4149 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1265 -4.0999 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5095 -3.1634 3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3214 -1.9815 4.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0793 -0.9640 3.2660 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 -0.1679 3.0267 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2852 -0.9836 2.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 0.4150 4.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8663 0.1642 4.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7293 0.9202 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 1.7829 1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6712 2.8911 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 3.5478 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 3.1496 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7002 4.6577 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 5.0253 -1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 5.3335 -1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 6.3858 -1.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1335 7.7356 -1.3724 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6689 8.8428 -2.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8276 7.8937 -1.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 7.6764 -2.0695 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2661 8.9018 -2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 8.9118 -1.8484 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8393 7.8294 -2.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6341 10.2214 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0221 2.2240 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
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121302 1 0
M END
3D SDF for NP0081566 ((-)-Coriarioside A)
Mrv1652304292204342D
174188 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2645 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2625 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5480 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9770 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3895 -8.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9770 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.7395 -8.1612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1520 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -10.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 -13.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -13.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 -11.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 -13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 -13.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7414 -12.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2145 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3056 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4776 4.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0551 2.9323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5164 3.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1295 3.8616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8440 3.4491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6725 2.6421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2245 2.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5977 3.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0433 4.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7107 5.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
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10 12 1 0 0 0 0
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14 15 1 0 0 0 0
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16 17 1 0 0 0 0
17 18 2 0 0 0 0
16 19 1 6 0 0 0
20 19 1 1 0 0 0
20 21 1 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 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
23 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
34 37 1 6 0 0 0
38 37 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
38 43 1 0 0 0 0
42 44 1 1 0 0 0
41 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 1 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
58 60 1 1 0 0 0
57 61 1 6 0 0 0
56 62 1 1 0 0 0
55 63 1 6 0 0 0
52 64 1 0 0 0 0
64 65 2 0 0 0 0
52 66 1 6 0 0 0
48 67 1 0 0 0 0
40 68 1 1 0 0 0
39 69 1 6 0 0 0
34 70 1 1 0 0 0
30 71 1 0 0 0 0
22 72 1 1 0 0 0
21 73 1 6 0 0 0
16 74 1 1 0 0 0
12 75 1 0 0 0 0
3 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
2 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
82 81 1 6 0 0 0
82 83 1 0 0 0 0
78 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
86 85 1 6 0 0 0
86 87 1 0 0 0 0
82 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
90 94 1 6 0 0 0
95 94 1 6 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
95100 1 0 0 0 0
100101 1 1 0 0 0
102101 1 1 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
102107 1 0 0 0 0
106108 1 1 0 0 0
108109 1 0 0 0 0
105110 1 6 0 0 0
104111 1 1 0 0 0
103112 1 6 0 0 0
99113 1 6 0 0 0
98114 1 1 0 0 0
97115 1 6 0 0 0
115116 1 0 0 0 0
117116 1 6 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
117122 1 0 0 0 0
121123 1 6 0 0 0
120124 1 6 0 0 0
119125 1 6 0 0 0
118126 1 1 0 0 0
87127 1 6 0 0 0
83128 1 6 0 0 0
78129 1 1 0 0 0
76130 1 1 0 0 0
3131 1 6 0 0 0
131132 2 0 0 0 0
131133 1 0 0 0 0
134133 1 6 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
134139 1 0 0 0 0
138140 1 6 0 0 0
140141 1 0 0 0 0
137142 1 1 0 0 0
136143 1 6 0 0 0
135144 1 1 0 0 0
145144 1 1 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
145150 1 0 0 0 0
150151 1 6 0 0 0
149152 1 6 0 0 0
153152 1 6 0 0 0
153154 1 0 0 0 0
154155 1 0 0 0 0
155156 1 0 0 0 0
156157 1 0 0 0 0
157158 1 0 0 0 0
153158 1 0 0 0 0
158159 1 1 0 0 0
157160 1 6 0 0 0
156161 1 1 0 0 0
155162 1 6 0 0 0
162163 1 0 0 0 0
148164 1 1 0 0 0
165164 1 6 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
165169 1 0 0 0 0
169170 1 1 0 0 0
168171 1 6 0 0 0
167172 1 1 0 0 0
172173 1 0 0 0 0
147174 1 6 0 0 0
M END
> <DATABASE_ID>
NP0081566
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C119H188O55/c1-22-113(16,172-105-87(144)76(133)69(126)52(8)154-105)36-26-29-49(5)98(149)165-92-54(10)157-107(89(146)82(92)139)174-115(18,24-3)37-27-30-50(6)99(150)166-91-53(9)156-106(88(145)81(91)138)173-114(17,23-2)35-25-28-48(4)97(148)163-67-42-119(110(151)171-109-96(79(136)72(129)60(45-122)161-109)170-104-90(147)94(168-102-85(142)77(134)70(127)58(43-120)158-102)93(55(11)155-104)167-101-83(140)73(130)61(46-123)160-101)57(40-111(67,12)13)56-31-32-64-116(19)38-34-66(112(14,15)63(116)33-39-117(64,20)118(56,21)41-65(119)124)164-108-95(169-103-86(143)78(135)71(128)59(44-121)159-103)80(137)74(131)62(162-108)47-152-100-84(141)75(132)68(125)51(7)153-100/h22-24,28-31,51-55,57-96,100-109,120-147H,1-3,25-27,32-47H2,4-21H3/b48-28+,49-29+,50-30+/t51-,52-,53-,54-,55+,57+,58-,59-,60-,61+,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74-,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,100-,101+,102+,103+,104+,105+,106+,107+,108+,109+,113-,114-,115-,116+,117-,118-,119-/m1/s1
> <INCHI_KEY>
WBVBNDNVNTXVFP-KBZUKENISA-N
> <FORMULA>
C119H188O55
> <MOLECULAR_WEIGHT>
2498.758
> <EXACT_MASS>
2497.191410154
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
362
> <JCHEM_AVERAGE_POLARIZABILITY>
260.07290453117014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.71
> <JCHEM_LOGP>
0.0034756993333322495
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.826719321645596
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467678216334539
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947203754519145
> <JCHEM_POLAR_SURFACE_AREA>
847.0100000000007
> <JCHEM_REFRACTIVITY>
592.4202000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0081566 ((-)-Coriarioside A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.584 -2.104 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.250 -2.874 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 22.124 -0.564 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 22.894 -1.897 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 24.434 -1.897 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.204 -3.231 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.434 -4.565 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.894 -4.565 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 22.124 -3.231 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 22.124 -5.898 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.204 -5.898 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 26.744 -5.898 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 27.514 -4.565 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 27.514 -7.232 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.054 -7.232 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 29.824 -8.566 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 29.054 -9.899 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.824 -11.233 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 28.490 -12.003 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 27.156 -11.233 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 30.594 -12.567 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 29.824 -13.900 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 30.594 -15.234 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.824 -16.568 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.284 -16.568 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.514 -15.234 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 28.284 -13.900 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 25.974 -15.234 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 27.514 -17.902 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 25.974 -17.902 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 25.204 -16.568 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 25.204 -19.235 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 23.664 -19.235 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.894 -20.569 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.354 -20.569 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 20.584 -21.903 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 19.814 -23.236 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 18.274 -23.236 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.504 -24.570 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.964 -24.570 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 15.194 -23.236 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.964 -21.903 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 17.504 -21.903 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 15.194 -20.569 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 13.654 -23.236 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 15.194 -25.904 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 18.274 -25.904 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 21.917 -22.673 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 21.917 -24.213 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 19.250 -21.133 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 25.974 -20.569 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 30.594 -17.902 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 32.134 -15.234 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 31.157 -10.463 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 26.744 -8.566 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 26.744 -3.231 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 25.204 -0.564 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 20.584 0.976 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 17.371 2.730 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 107 O UNK 0 -7.136 2.104 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -9.446 3.437 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -8.676 4.771 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -6.997 -2.066 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 116 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 2.104 -8.566 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 127 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 15.825 8.941 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 16.903 5.474 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 17.504 2.104 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 17.504 4.771 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 19.814 6.105 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 17.504 7.438 0.000 0.00 0.00 O+0 HETATM 155 C UNK 0 16.734 8.772 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 17.504 10.106 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 19.044 10.106 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 19.814 8.772 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 19.814 11.439 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 16.734 11.439 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 15.194 8.772 0.000 0.00 0.00 C+0 HETATM 163 O UNK 0 14.424 10.106 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 165 C UNK 0 22.124 4.771 0.000 0.00 0.00 C+0 HETATM 166 O UNK 0 21.497 6.178 0.000 0.00 0.00 O+0 HETATM 167 C UNK 0 22.642 7.208 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 23.975 6.438 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 23.655 4.932 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 24.686 3.788 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 25.382 7.065 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 22.481 8.740 0.000 0.00 0.00 C+0 HETATM 173 O UNK 0 23.727 9.645 0.000 0.00 0.00 O+0 HETATM 174 C UNK 0 19.814 0.770 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 79 CONECT 3 2 4 76 131 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 75 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 74 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 21 25 CONECT 21 20 22 73 CONECT 22 21 23 72 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 71 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 37 70 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 39 43 CONECT 39 38 40 69 CONECT 40 39 41 68 CONECT 41 40 42 45 CONECT 42 41 43 44 CONECT 43 42 38 CONECT 44 42 CONECT 45 41 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 67 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 64 66 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 63 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 CONECT 61 57 CONECT 62 56 CONECT 63 55 CONECT 64 52 65 CONECT 65 64 CONECT 66 52 CONECT 67 48 CONECT 68 40 CONECT 69 39 CONECT 70 34 CONECT 71 30 CONECT 72 22 CONECT 73 21 CONECT 74 16 CONECT 75 12 CONECT 76 3 77 130 CONECT 77 76 78 CONECT 78 77 79 83 129 CONECT 79 78 2 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 78 84 128 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 91 CONECT 87 86 82 88 127 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 94 CONECT 91 90 86 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 90 95 CONECT 95 94 96 100 CONECT 96 95 97 CONECT 97 96 98 115 CONECT 98 97 99 114 CONECT 99 98 100 113 CONECT 100 99 95 101 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 112 CONECT 104 103 105 111 CONECT 105 104 106 110 CONECT 106 105 107 108 CONECT 107 106 102 CONECT 108 106 109 CONECT 109 108 CONECT 110 105 CONECT 111 104 CONECT 112 103 CONECT 113 99 CONECT 114 98 CONECT 115 97 116 CONECT 116 115 117 CONECT 117 116 118 122 CONECT 118 117 119 126 CONECT 119 118 120 125 CONECT 120 119 121 124 CONECT 121 120 122 123 CONECT 122 121 117 CONECT 123 121 CONECT 124 120 CONECT 125 119 CONECT 126 118 CONECT 127 87 CONECT 128 83 CONECT 129 78 CONECT 130 76 CONECT 131 3 132 133 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 135 139 CONECT 135 134 136 144 CONECT 136 135 137 143 CONECT 137 136 138 142 CONECT 138 137 139 140 CONECT 139 138 134 CONECT 140 138 141 CONECT 141 140 CONECT 142 137 CONECT 143 136 CONECT 144 135 145 CONECT 145 144 146 150 CONECT 146 145 147 CONECT 147 146 148 174 CONECT 148 147 149 164 CONECT 149 148 150 152 CONECT 150 149 145 151 CONECT 151 150 CONECT 152 149 153 CONECT 153 152 154 158 CONECT 154 153 155 CONECT 155 154 156 162 CONECT 156 155 157 161 CONECT 157 156 158 160 CONECT 158 157 153 159 CONECT 159 158 CONECT 160 157 CONECT 161 156 CONECT 162 155 163 CONECT 163 162 CONECT 164 148 165 CONECT 165 164 166 169 CONECT 166 165 167 CONECT 167 166 168 172 CONECT 168 167 169 171 CONECT 169 168 165 170 CONECT 170 169 CONECT 171 168 CONECT 172 167 173 CONECT 173 172 CONECT 174 147 MASTER 0 0 0 0 0 0 0 0 174 0 376 0 END SMILES for NP0081566 ((-)-Coriarioside A)C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0081566 ((-)-Coriarioside A)InChI=1S/C119H188O55/c1-22-113(16,172-105-87(144)76(133)69(126)52(8)154-105)36-26-29-49(5)98(149)165-92-54(10)157-107(89(146)82(92)139)174-115(18,24-3)37-27-30-50(6)99(150)166-91-53(9)156-106(88(145)81(91)138)173-114(17,23-2)35-25-28-48(4)97(148)163-67-42-119(110(151)171-109-96(79(136)72(129)60(45-122)161-109)170-104-90(147)94(168-102-85(142)77(134)70(127)58(43-120)158-102)93(55(11)155-104)167-101-83(140)73(130)61(46-123)160-101)57(40-111(67,12)13)56-31-32-64-116(19)38-34-66(112(14,15)63(116)33-39-117(64,20)118(56,21)41-65(119)124)164-108-95(169-103-86(143)78(135)71(128)59(44-121)159-103)80(137)74(131)62(162-108)47-152-100-84(141)75(132)68(125)51(7)153-100/h22-24,28-31,51-55,57-96,100-109,120-147H,1-3,25-27,32-47H2,4-21H3/b48-28+,49-29+,50-30+/t51-,52-,53-,54-,55+,57+,58-,59-,60-,61+,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74-,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,100-,101+,102+,103+,104+,105+,106+,107+,108+,109+,113-,114-,115-,116+,117-,118-,119-/m1/s1 3D Structure for NP0081566 ((-)-Coriarioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C119H188O55 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2498.7580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2497.19141 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4R,5S,6R)-5-{[(2E,6S)-2,6-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C119H188O55/c1-22-113(16,172-105-87(144)76(133)69(126)52(8)154-105)36-26-29-49(5)98(149)165-92-54(10)157-107(89(146)82(92)139)174-115(18,24-3)37-27-30-50(6)99(150)166-91-53(9)156-106(88(145)81(91)138)173-114(17,23-2)35-25-28-48(4)97(148)163-67-42-119(110(151)171-109-96(79(136)72(129)60(45-122)161-109)170-104-90(147)94(168-102-85(142)77(134)70(127)58(43-120)158-102)93(55(11)155-104)167-101-83(140)73(130)61(46-123)160-101)57(40-111(67,12)13)56-31-32-64-116(19)38-34-66(112(14,15)63(116)33-39-117(64,20)118(56,21)41-65(119)124)164-108-95(169-103-86(143)78(135)71(128)59(44-121)159-103)80(137)74(131)62(162-108)47-152-100-84(141)75(132)68(125)51(7)153-100/h22-24,28-31,51-55,57-96,100-109,120-147H,1-3,25-27,32-47H2,4-21H3/b48-28+,49-29+,50-30+/t51-,52-,53-,54-,55+,57+,58-,59-,60-,61+,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74-,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,100-,101+,102+,103+,104+,105+,106+,107+,108+,109+,113-,114-,115-,116+,117-,118-,119-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WBVBNDNVNTXVFP-KBZUKENISA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00047818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44557279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
