Showing NP-Card for (+)-Saponarioside I (NP0082805)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:53:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Saponarioside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saponarioside I 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. (+)-Saponarioside I is found in Saponaria officinalis . Based on a literature review very few articles have been published on Saponarioside I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082805 ((+)-Saponarioside I)
Mrv1652304292205532D
89 98 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 0 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
6.1058 -1.1265 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
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 1 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
-0.3689 2.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 1.1768 0.0000 O 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 0 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 -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
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 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 C 0 0 0 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
10.2020 3.9849 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 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 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
11.8520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 O 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
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
15 20 1 0 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
19 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 6 0 0 0
23 29 1 6 0 0 0
30 29 1 6 0 0 0
30 31 1 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
30 35 1 0 0 0 0
35 36 1 1 0 0 0
34 37 1 6 0 0 0
33 38 1 1 0 0 0
20 39 1 6 0 0 0
16 40 1 6 0 0 0
11 41 1 1 0 0 0
9 42 1 1 0 0 0
3 43 1 6 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
50 53 1 1 0 0 0
54 53 1 6 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
59 60 1 1 0 0 0
58 61 1 6 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
63 64 1 0 0 0 0
49 65 1 6 0 0 0
48 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
72 74 1 1 0 0 0
74 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
76 81 1 0 0 0 0
81 82 1 1 0 0 0
80 83 1 6 0 0 0
79 84 1 6 0 0 0
78 85 1 6 0 0 0
85 86 1 0 0 0 0
71 87 1 6 0 0 0
70 88 1 1 0 0 0
69 89 1 6 0 0 0
M END
3D MOL for NP0082805 ((+)-Saponarioside I)
RDKit 3D
183192 0 0 0 0 0 0 0 0999 V2000
-0.5435 3.9507 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4494 2.6839 0.8347 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2869 2.9853 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 1.5647 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 0.6695 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 0.0074 0.7738 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4761 -0.5513 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -0.1426 -1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -1.5704 0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 -2.1365 0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3430 -2.1084 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 -2.3261 0.5395 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5894 -2.1712 1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9005 -2.2510 1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2946 -1.1743 0.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2304 -0.4071 1.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4094 0.8373 0.6648 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2570 1.6750 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5091 2.9501 1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3082 3.6892 1.9612 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6776 4.7790 2.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8426 5.9699 1.8524 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6588 6.9447 2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8203 8.1590 2.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3377 5.8857 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7441 7.1891 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4767 4.9512 0.2267 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.6830 5.6076 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6503 4.0080 1.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.2561 2.8384 0.9104 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0883 0.6400 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4602 1.3287 -1.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2062 -0.8535 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2235 -1.3668 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8942 -1.5536 -0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0124 -1.3191 -1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -3.7740 0.0883 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6871 -3.9015 -0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -4.2853 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2119 -5.6518 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1560 -6.4155 -1.4721 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1325 -7.4000 -1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 -7.8786 -2.6796 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4993 -8.8846 -2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 -8.2949 -2.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -8.4429 -3.2493 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6621 -7.6342 -4.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -8.5499 -2.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5326 -9.4193 -1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 -7.1485 -1.5894 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9712 -6.5097 -2.4837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1277 -3.6127 -0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1919 -3.7244 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 1.1085 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9937 2.4877 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 1.1089 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 2.0519 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8858 2.2497 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6805 1.2403 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1445 1.2149 -0.4749 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5304 1.0835 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7073 2.5566 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4866 2.4134 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6549 1.5146 1.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5182 2.1381 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7318 2.4821 0.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9772 3.8548 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8878 4.3523 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0192 3.8054 -1.4421 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1526 4.5823 -1.1747 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2656 2.3494 -1.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5176 1.6643 -2.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9187 1.7970 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0130 2.0554 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1962 0.1502 0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9682 -0.3699 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4774 -0.7691 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7241 0.1366 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1837 -1.2115 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7210 -1.1986 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -0.0666 -0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5212 -0.4995 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6964 0.1374 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0123 0.7104 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 -1.1864 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 -1.1324 1.2223 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3715 -1.3344 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5830 4.0643 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9511 1.2857 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -0.0961 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3508 -2.9932 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -1.2266 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 -0.5515 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4322 1.3183 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2409 1.1662 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7356 1.7913 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5260 3.0015 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8161 6.4418 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6390 6.5284 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4755 8.7071 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7124 -7.0222 -3.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3311 -9.4456 -3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0086 1.0598 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6626 2.7832 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 3.2609 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8073 2.7841 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 3.2869 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 2.2213 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 1.6278 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 1.7000 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8164 1.4163 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8346 0.0493 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9433 3.3148 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4178 2.9959 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8847 3.4373 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8803 2.1350 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2285 1.4705 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7357 2.1665 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9236 4.1716 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0360 5.4502 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7467 3.9976 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9609 5.4756 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3693 2.1736 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5843 0.6972 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7587 0.7030 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7288 2.2478 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2789 0.3712 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4279 -1.2508 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9232 -0.8153 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1434 -1.1703 3.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2846 0.3355 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 -1.9615 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3671 -1.5151 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7264 -1.2105 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 -2.1640 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -1.5053 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -0.6254 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 0.2022 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7901 1.8087 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9944 0.4588 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 0.2689 2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.8783 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -1.6728 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 -2.0828 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6736 -1.9723 2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 88 1 0
88 89 1 0
88 87 1 0
87 85 1 0
85 86 1 1
85 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 6
60 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
64 75 1 0
75 76 1 6
75 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 6
75 77 1 0
77 79 1 0
77 78 2 0
56 54 1 0
54 55 1 0
6 7 1 6
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
17 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
12 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
43 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
39 52 1 0
52 53 1 0
55 2 1 0
52 10 1 0
54 6 1 0
35 15 1 0
50 41 1 0
83 85 1 0
29 20 1 0
83 59 1 0
80 60 1 0
73 66 1 0
1 90 1 0
1 91 1 0
1 92 1 0
3 93 1 0
3 94 1 0
3 95 1 0
4 96 1 0
4 97 1 0
5 98 1 0
5 99 1 0
88182 1 6
89183 1 0
87180 1 0
87181 1 0
86177 1 0
86178 1 0
86179 1 0
57144 1 0
58145 1 0
58146 1 0
59147 1 1
61148 1 0
61149 1 0
61150 1 0
62151 1 0
62152 1 0
63153 1 0
63154 1 0
64155 1 1
66156 1 1
68157 1 0
68158 1 0
69159 1 6
70160 1 0
71161 1 6
72162 1 0
73163 1 6
74164 1 0
76165 1 0
76166 1 0
76167 1 0
80169 1 1
81170 1 0
81171 1 0
82172 1 0
82173 1 0
84174 1 0
84175 1 0
84176 1 0
79168 1 0
54141 1 6
55142 1 0
55143 1 0
10100 1 6
12101 1 6
13102 1 0
13103 1 0
15104 1 6
17105 1 6
18106 1 0
18107 1 0
20108 1 1
22109 1 6
23110 1 0
23111 1 0
24112 1 0
25113 1 6
26114 1 0
27115 1 6
28116 1 0
29117 1 1
30118 1 0
31119 1 1
32120 1 0
33121 1 6
34122 1 0
35123 1 1
36124 1 0
37125 1 1
38126 1 0
39127 1 6
41128 1 6
43129 1 6
44130 1 0
44131 1 0
45132 1 0
46133 1 6
47134 1 0
48135 1 6
49136 1 0
50137 1 1
51138 1 0
52139 1 1
53140 1 0
M END
3D SDF for NP0082805 ((+)-Saponarioside I)
Mrv1652304292205532D
89 98 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 0 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
6.1058 -1.1265 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
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 1 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
-0.3689 2.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1261 1.1768 0.0000 O 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 0 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 -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
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 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4270 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 C 0 0 0 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
10.2020 3.9849 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 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8520 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 2 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
11.8520 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 5.4138 0.0000 O 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
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
15 20 1 0 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
19 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 6 0 0 0
23 29 1 6 0 0 0
30 29 1 6 0 0 0
30 31 1 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
30 35 1 0 0 0 0
35 36 1 1 0 0 0
34 37 1 6 0 0 0
33 38 1 1 0 0 0
20 39 1 6 0 0 0
16 40 1 6 0 0 0
11 41 1 1 0 0 0
9 42 1 1 0 0 0
3 43 1 6 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
46 45 1 1 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
46 51 1 0 0 0 0
51 52 1 6 0 0 0
50 53 1 1 0 0 0
54 53 1 6 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
59 60 1 1 0 0 0
58 61 1 6 0 0 0
57 62 1 1 0 0 0
56 63 1 6 0 0 0
63 64 1 0 0 0 0
49 65 1 6 0 0 0
48 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
68 73 1 0 0 0 0
72 74 1 1 0 0 0
74 75 1 0 0 0 0
76 75 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
76 81 1 0 0 0 0
81 82 1 1 0 0 0
80 83 1 6 0 0 0
79 84 1 6 0 0 0
78 85 1 6 0 0 0
85 86 1 0 0 0 0
71 87 1 6 0 0 0
70 88 1 1 0 0 0
69 89 1 6 0 0 0
M END
> <DATABASE_ID>
NP0082805
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C59H94O30/c1-54(2)13-14-59(23(15-54)22-7-8-29-55(3)11-10-32(87-49-41(72)33(64)24(62)19-80-49)58(6,52(77)78)30(55)9-12-56(29,4)57(22,5)16-31(59)63)53(79)89-51-45(76)46(88-50-44(75)39(70)35(66)26(18-61)84-50)37(68)28(86-51)21-82-48-43(74)40(71)36(67)27(85-48)20-81-47-42(73)38(69)34(65)25(17-60)83-47/h7,23-51,60-76H,8-21H2,1-6H3,(H,77,78)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55+,56+,57+,58-,59+/m0/s1
> <INCHI_KEY>
SXWOFRLEPIYRBS-VOYPCYNFSA-N
> <FORMULA>
C59H94O30
> <MOLECULAR_WEIGHT>
1283.371
> <EXACT_MASS>
1282.582991627
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
133.00729683439184
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
-0.79
> <JCHEM_LOGP>
-4.165360768666668
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.627995786867773
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.224584178493072
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678620199591501
> <JCHEM_POLAR_SURFACE_AREA>
490.58000000000015
> <JCHEM_REFRACTIVITY>
292.97909999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082805 ((+)-Saponarioside I)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 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.689 4.459 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 -2.102 2.197 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.735 4.969 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 14.424 4.771 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 12.114 6.105 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 10.574 6.105 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 12.114 8.772 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 10.574 8.772 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 9.804 7.438 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 8.264 7.438 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.494 8.772 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.264 10.106 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 9.804 10.106 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 7.494 11.439 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 5.954 8.772 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 7.494 6.105 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 5.954 6.105 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 16.734 6.105 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 17.504 7.438 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 19.814 8.772 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 21.354 8.772 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 22.124 7.438 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 21.354 6.105 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 19.814 6.105 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 22.124 4.771 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 23.664 4.771 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 24.434 3.437 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 25.974 3.437 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 26.744 2.104 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.974 0.770 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 24.434 0.770 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.664 2.104 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 22.124 2.104 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 23.664 -0.564 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 26.744 -0.564 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 28.284 2.104 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 29.054 0.770 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 23.664 7.438 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 22.124 10.106 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 19.044 10.106 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 43 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 3 10 42 CONECT 10 9 11 CONECT 11 10 12 16 41 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 40 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 39 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 29 CONECT 24 23 19 25 28 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 24 CONECT 29 23 30 CONECT 30 29 31 35 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 38 CONECT 34 33 35 37 CONECT 35 34 30 36 CONECT 36 35 CONECT 37 34 CONECT 38 33 CONECT 39 20 CONECT 40 16 CONECT 41 11 CONECT 42 9 CONECT 43 3 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 66 CONECT 49 48 50 65 CONECT 50 49 51 53 CONECT 51 50 46 52 CONECT 52 51 CONECT 53 50 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 54 60 CONECT 60 59 CONECT 61 58 CONECT 62 57 CONECT 63 56 64 CONECT 64 63 CONECT 65 49 CONECT 66 48 67 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 89 CONECT 70 69 71 88 CONECT 71 70 72 87 CONECT 72 71 73 74 CONECT 73 72 68 CONECT 74 72 75 CONECT 75 74 76 CONECT 76 75 77 81 CONECT 77 76 78 CONECT 78 77 79 85 CONECT 79 78 80 84 CONECT 80 79 81 83 CONECT 81 80 76 82 CONECT 82 81 CONECT 83 80 CONECT 84 79 CONECT 85 78 86 CONECT 86 85 CONECT 87 71 CONECT 88 70 CONECT 89 69 MASTER 0 0 0 0 0 0 0 0 89 0 196 0 END SMILES for NP0082805 ((+)-Saponarioside I)CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0082805 ((+)-Saponarioside I)InChI=1S/C59H94O30/c1-54(2)13-14-59(23(15-54)22-7-8-29-55(3)11-10-32(87-49-41(72)33(64)24(62)19-80-49)58(6,52(77)78)30(55)9-12-56(29,4)57(22,5)16-31(59)63)53(79)89-51-45(76)46(88-50-44(75)39(70)35(66)26(18-61)84-50)37(68)28(86-51)21-82-48-43(74)40(71)36(67)27(85-48)20-81-47-42(73)38(69)34(65)25(17-60)83-47/h7,23-51,60-76H,8-21H2,1-6H3,(H,77,78)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55+,56+,57+,58-,59+/m0/s1 3D Structure for NP0082805 ((+)-Saponarioside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H94O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.3710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.58299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H94O30/c1-54(2)13-14-59(23(15-54)22-7-8-29-55(3)11-10-32(87-49-41(72)33(64)24(62)19-80-49)58(6,52(77)78)30(55)9-12-56(29,4)57(22,5)16-31(59)63)53(79)89-51-45(76)46(88-50-44(75)39(70)35(66)26(18-61)84-50)37(68)28(86-51)21-82-48-43(74)40(71)36(67)27(85-48)20-81-47-42(73)38(69)34(65)25(17-60)83-47/h7,23-51,60-76H,8-21H2,1-6H3,(H,77,78)/t23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55+,56+,57+,58-,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SXWOFRLEPIYRBS-VOYPCYNFSA-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 | C00049746 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10278749 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21670101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
