Showing NP-Card for Floratheasaponin I (NP0336488)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:29:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:29:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336488 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floratheasaponin I | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin 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. Based on a literature review very few articles have been published on Floratheasaponin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336488 (Floratheasaponin I)
Mrv2104 05262309012D
89 97 0 0 0 0 999 V2000
-4.9795 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9795 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5505 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1216 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4071 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6927 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4084 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8797 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8797 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1652 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7376 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4520 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4356 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0231 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2606 4.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6731 3.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6731 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4981 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 3.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9517 2.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5351 3.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 4.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5246 4.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9413 3.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3111 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 4.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 2.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 5.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 -5.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -4.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
25 26 1 0 0 0 0
28 26 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
28 30 1 0 0 0 0
4 31 1 1 0 0 0
6 32 1 6 0 0 0
5 33 1 6 0 0 0
33 86 1 0 0 0 0
10 34 1 1 0 0 0
8 85 1 1 0 0 0
14 35 1 1 0 0 0
13 36 1 6 0 0 0
15 37 1 6 0 0 0
18 38 1 1 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 51 1 6 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 1 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
45 50 1 6 0 0 0
46 60 1 1 0 0 0
41 80 1 6 0 0 0
42 51 1 1 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 1 0 0 0
57 59 1 1 0 0 0
52 70 1 6 0 0 0
53 60 1 1 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
61 69 1 1 0 0 0
62 63 1 0 0 0 0
62 70 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 6 0 0 0
66 68 1 1 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
71 79 1 6 0 0 0
72 73 1 0 0 0 0
72 80 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 1 0 0 0
76 78 1 1 0 0 0
74 81 1 1 0 0 0
81 82 1 0 0 0 0
64 83 1 1 0 0 0
27 84 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
M END
3D SDF for NP0336488 (Floratheasaponin I)
Mrv2104 05262309012D
89 97 0 0 0 0 999 V2000
-4.9795 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9795 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -2.4455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2650 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5505 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8361 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -1.2080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1216 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4071 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4071 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6927 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4084 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1229 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8373 -3.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4785 -0.8236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -3.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8361 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 -0.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6927 0.4420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4507 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.3830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8797 0.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8797 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1652 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7363 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 1.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3086 0.0295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7376 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4520 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2606 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4356 2.8065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0231 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 4.2355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2606 4.2355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6731 3.5210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6731 4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4981 3.5210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6731 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 3.1024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9517 2.8889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5351 3.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3215 4.2692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5246 4.4827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9413 3.8993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3111 5.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 4.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5714 2.5191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 4.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 5.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0231 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5518 -1.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -3.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -4.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5759 -5.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 -4.9881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
7 10 1 0 0 0 0
12 7 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 6 0 0 0
25 26 1 0 0 0 0
28 26 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
28 30 1 0 0 0 0
4 31 1 1 0 0 0
6 32 1 6 0 0 0
5 33 1 6 0 0 0
33 86 1 0 0 0 0
10 34 1 1 0 0 0
8 85 1 1 0 0 0
14 35 1 1 0 0 0
13 36 1 6 0 0 0
15 37 1 6 0 0 0
18 38 1 1 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 51 1 6 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
44 47 1 1 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
45 50 1 6 0 0 0
46 60 1 1 0 0 0
41 80 1 6 0 0 0
42 51 1 1 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 1 0 0 0
57 59 1 1 0 0 0
52 70 1 6 0 0 0
53 60 1 1 0 0 0
61 62 1 0 0 0 0
61 66 1 0 0 0 0
61 69 1 1 0 0 0
62 63 1 0 0 0 0
62 70 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 6 0 0 0
66 68 1 1 0 0 0
71 72 1 0 0 0 0
71 76 1 0 0 0 0
71 79 1 6 0 0 0
72 73 1 0 0 0 0
72 80 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 1 0 0 0
76 78 1 1 0 0 0
74 81 1 1 0 0 0
81 82 1 0 0 0 0
64 83 1 1 0 0 0
27 84 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
M END
> <DATABASE_ID>
NP0336488
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]1(COC(C)=O)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1/C60H94O26/c1-12-24(2)50(76)86-48-47(73)60(23-78-26(4)62)28(19-55(48,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)64)81-54-46(85-52-41(71)39(69)37(67)30(21-61)80-52)43(42(72)44(83-54)49(74)75)82-53-45(36(66)29(63)22-77-53)84-51-40(70)38(68)35(65)25(3)79-51/h12-13,25,28-48,51-54,61,63-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/s2
> <INCHI_KEY>
QVUPOAIIMWGHCP-NNOKNHRXNA-N
> <FORMULA>
C60H94O26
> <MOLECULAR_WEIGHT>
1231.386
> <EXACT_MASS>
1230.603333147
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
130.68159022629345
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
0.3099909056666649
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.910844850544594
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702982264
> <JCHEM_POLAR_SURFACE_AREA>
406.50000000000006
> <JCHEM_REFRACTIVITY>
292.9162
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336488 (Floratheasaponin I)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -9.295 -2.255 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.629 -3.025 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -10.629 -4.565 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.295 -5.335 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.961 -4.565 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.961 -3.025 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.628 -2.255 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.628 -5.335 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.294 -4.565 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.294 -3.025 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.294 0.055 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.628 -0.715 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.960 -2.255 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.960 -0.715 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.627 0.055 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.627 -3.025 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.293 -2.255 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.293 -0.715 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.293 2.365 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.627 1.595 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.041 0.055 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.041 1.595 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -11.962 -2.255 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.629 -1.485 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.962 -5.335 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.296 -4.565 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -15.963 -4.565 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -14.630 -5.335 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -13.296 -3.025 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -14.630 -6.875 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -9.295 -6.875 0.000 0.00 0.00 O+0 HETATM 32 H UNK 0 -8.360 -1.537 0.000 0.00 0.00 H+0 HETATM 33 C UNK 0 -7.563 -6.052 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.294 -1.485 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 -3.960 0.825 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 -3.960 -3.795 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.627 -1.485 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 -1.293 0.825 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 1.374 -0.715 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.439 -1.432 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.042 2.365 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.708 1.595 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 2.708 0.055 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 4.042 -0.715 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.375 0.055 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.375 1.595 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.042 -2.255 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.375 -3.025 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 2.708 -3.025 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 6.709 -0.715 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 1.374 2.365 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 9.376 2.365 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.043 1.595 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 8.043 0.055 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 9.376 -0.715 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.710 0.055 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.710 1.595 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 12.044 -0.715 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 12.044 2.365 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 6.709 2.365 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 11.686 5.239 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.146 5.239 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 9.376 6.573 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 10.146 7.906 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 11.686 7.906 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.456 6.573 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 12.456 9.240 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 13.996 6.573 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 12.456 3.905 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 9.376 3.905 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 2.156 5.791 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 3.643 5.393 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 4.732 6.482 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 4.333 7.969 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.846 8.368 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.757 7.279 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 2.447 9.855 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 0.270 7.677 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 1.067 4.702 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 4.042 3.905 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 5.422 9.058 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 5.024 10.546 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 9.376 9.240 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -15.963 -3.025 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.628 -6.875 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -7.851 -7.425 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -7.453 -8.913 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.542 -10.002 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -5.965 -9.311 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 23 24 CONECT 3 2 4 25 CONECT 4 3 5 31 CONECT 5 4 6 8 33 CONECT 6 1 7 5 32 CONECT 7 6 10 12 CONECT 8 5 9 85 CONECT 9 8 10 CONECT 10 9 13 7 34 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 36 CONECT 14 11 15 13 35 CONECT 15 14 18 20 37 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 38 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 39 40 CONECT 22 19 21 51 CONECT 23 2 CONECT 24 2 CONECT 25 3 26 CONECT 26 25 28 29 CONECT 27 28 84 CONECT 28 26 27 30 CONECT 29 26 CONECT 30 28 CONECT 31 4 CONECT 32 6 CONECT 33 5 86 CONECT 34 10 CONECT 35 14 CONECT 36 13 CONECT 37 15 CONECT 38 18 CONECT 39 21 CONECT 40 21 CONECT 41 42 46 80 CONECT 42 41 43 51 CONECT 43 42 44 CONECT 44 43 45 47 CONECT 45 44 46 50 CONECT 46 41 45 60 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 CONECT 51 22 42 CONECT 52 53 57 70 CONECT 53 52 54 60 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 52 56 59 CONECT 58 56 CONECT 59 57 CONECT 60 46 53 CONECT 61 62 66 69 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 83 CONECT 65 64 66 67 CONECT 66 61 65 68 CONECT 67 65 CONECT 68 66 CONECT 69 61 CONECT 70 52 62 CONECT 71 72 76 79 CONECT 72 71 73 80 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 77 CONECT 76 71 75 78 CONECT 77 75 CONECT 78 76 CONECT 79 71 CONECT 80 41 72 CONECT 81 74 82 CONECT 82 81 CONECT 83 64 CONECT 84 27 CONECT 85 8 CONECT 86 33 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 MASTER 0 0 0 0 0 0 0 0 89 0 194 0 END SMILES for NP0336488 (Floratheasaponin I)[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]1(COC(C)=O)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C INCHI for NP0336488 (Floratheasaponin I)InChI=1/C60H94O26/c1-12-24(2)50(76)86-48-47(73)60(23-78-26(4)62)28(19-55(48,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)64)81-54-46(85-52-41(71)39(69)37(67)30(21-61)80-52)43(42(72)44(83-54)49(74)75)82-53-45(36(66)29(63)22-77-53)84-51-40(70)38(68)35(65)25(3)79-51/h12-13,25,28-48,51-54,61,63-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/s2 3D Structure for NP0336488 (Floratheasaponin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H94O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1231.3860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1230.60333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]1(COC(C)=O)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H94O26/c1-12-24(2)50(76)86-48-47(73)60(23-78-26(4)62)28(19-55(48,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)64)81-54-46(85-52-41(71)39(69)37(67)30(21-61)80-52)43(42(72)44(83-54)49(74)75)82-53-45(36(66)29(63)22-77-53)84-51-40(70)38(68)35(65)25(3)79-51/h12-13,25,28-48,51-54,61,63-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QVUPOAIIMWGHCP-NNOKNHRXNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound 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 | C00030277 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
