Showing NP-Card for Floratheasaponin H (NP0336487)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 06:28:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 06:28:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336487 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Floratheasaponin H | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Floratheasaponin H 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 H. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336487 (Floratheasaponin H)
Mrv2104 05262309012D
92100 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 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -4.9206 0.0000 O 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
-4.2061 -3.9777 0.0000 O 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
-2.8360 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8360 -4.9206 0.0000 C 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 34 1 1 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
6 35 1 6 0 0 0
5 36 1 6 0 0 0
36 37 1 0 0 0 0
10 38 1 1 0 0 0
8 89 1 1 0 0 0
14 39 1 1 0 0 0
13 40 1 6 0 0 0
15 41 1 6 0 0 0
18 42 1 1 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 55 1 6 0 0 0
45 46 1 0 0 0 0
45 50 1 0 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
48 51 1 1 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 6 0 0 0
50 64 1 1 0 0 0
45 84 1 6 0 0 0
46 55 1 1 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 1 0 0 0
61 63 1 1 0 0 0
56 74 1 6 0 0 0
57 64 1 1 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
65 73 1 1 0 0 0
66 67 1 0 0 0 0
66 74 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 6 0 0 0
70 72 1 1 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
75 83 1 6 0 0 0
76 77 1 0 0 0 0
76 84 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 1 0 0 0
80 82 1 1 0 0 0
78 85 1 1 0 0 0
85 86 1 0 0 0 0
68 87 1 1 0 0 0
27 88 1 0 0 0 0
90 89 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
M END
3D SDF for NP0336487 (Floratheasaponin H)
Mrv2104 05262309012D
92100 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 -4.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6939 -4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2650 -4.9206 0.0000 O 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
-4.2061 -3.9777 0.0000 O 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
-2.8360 -4.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8360 -4.9206 0.0000 C 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 34 1 1 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
6 35 1 6 0 0 0
5 36 1 6 0 0 0
36 37 1 0 0 0 0
10 38 1 1 0 0 0
8 89 1 1 0 0 0
14 39 1 1 0 0 0
13 40 1 6 0 0 0
15 41 1 6 0 0 0
18 42 1 1 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 55 1 6 0 0 0
45 46 1 0 0 0 0
45 50 1 0 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
48 51 1 1 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 6 0 0 0
50 64 1 1 0 0 0
45 84 1 6 0 0 0
46 55 1 1 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 1 0 0 0
61 63 1 1 0 0 0
56 74 1 6 0 0 0
57 64 1 1 0 0 0
65 66 1 0 0 0 0
65 70 1 0 0 0 0
65 73 1 1 0 0 0
66 67 1 0 0 0 0
66 74 1 6 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 6 0 0 0
70 72 1 1 0 0 0
75 76 1 0 0 0 0
75 80 1 0 0 0 0
75 83 1 6 0 0 0
76 77 1 0 0 0 0
76 84 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 1 0 0 0
80 82 1 1 0 0 0
78 85 1 1 0 0 0
85 86 1 0 0 0 0
68 87 1 1 0 0 0
27 88 1 0 0 0 0
90 89 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336487
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@@H](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)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69)31(67)23-79-55)87-53-42(73)40(71)37(68)26(3)80-53/h13-14,26,30-50,53-56,63-64,67-75H,15-24H2,1-12H3,(H,76,77)/b25-13-/t26-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,59-,60+,61+,62-/s2
> <INCHI_KEY>
UVAFQABUYDNLND-XXDFVTQHNA-N
> <FORMULA>
C62H96O27
> <MOLECULAR_WEIGHT>
1273.423
> <EXACT_MASS>
1272.613897831
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
134.01374574352303
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <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)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-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>
0.7511163159999984
> <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>
412.5700000000001
> <JCHEM_REFRACTIVITY>
302.0677
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <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)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-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 NP0336487 (Floratheasaponin H)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 C UNK 0 -9.295 -8.415 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.629 -9.185 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.961 -9.185 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -9.295 -6.875 0.000 0.00 0.00 O+0 HETATM 35 H UNK 0 -8.360 -1.537 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 -7.563 -6.052 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.851 -7.425 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.294 -1.485 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -3.960 0.825 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 -3.960 -3.795 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.627 -1.485 0.000 0.00 0.00 C+0 HETATM 42 H UNK 0 -1.293 0.825 0.000 0.00 0.00 H+0 HETATM 43 C UNK 0 1.374 -0.715 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.439 -1.432 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.042 2.365 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.708 1.595 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 2.708 0.055 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 4.042 -0.715 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.375 0.055 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.375 1.595 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 4.042 -2.255 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 5.375 -3.025 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 2.708 -3.025 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 6.709 -0.715 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 1.374 2.365 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 9.376 2.365 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 8.043 1.595 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 8.043 0.055 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 9.376 -0.715 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.710 0.055 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.710 1.595 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 12.044 -0.715 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.044 2.365 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 6.709 2.365 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 11.686 5.239 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.146 5.239 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 9.376 6.573 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 10.146 7.906 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.686 7.906 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.456 6.573 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 12.456 9.240 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 13.996 6.573 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 12.456 3.905 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 9.376 3.905 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 2.156 5.791 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 3.643 5.393 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 4.732 6.482 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 4.333 7.969 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.846 8.368 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 1.757 7.279 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.447 9.855 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.270 7.677 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 1.067 4.702 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 4.042 3.905 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 5.422 9.058 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 5.024 10.546 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 9.376 9.240 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -15.963 -3.025 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -6.628 -6.875 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.294 -7.645 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.960 -6.875 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -5.294 -9.185 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 23 24 CONECT 3 2 4 25 CONECT 4 3 5 34 CONECT 5 4 6 8 36 CONECT 6 1 7 5 35 CONECT 7 6 10 12 CONECT 8 5 9 89 CONECT 9 8 10 CONECT 10 9 13 7 38 CONECT 11 12 14 CONECT 12 7 11 CONECT 13 10 14 16 40 CONECT 14 11 15 13 39 CONECT 15 14 18 20 41 CONECT 16 13 17 CONECT 17 16 18 CONECT 18 17 21 15 42 CONECT 19 20 22 CONECT 20 15 19 CONECT 21 18 22 43 44 CONECT 22 19 21 55 CONECT 23 2 CONECT 24 2 CONECT 25 3 26 CONECT 26 25 28 29 CONECT 27 28 88 CONECT 28 26 27 30 CONECT 29 26 CONECT 30 28 CONECT 31 32 33 34 CONECT 32 31 CONECT 33 31 CONECT 34 4 31 CONECT 35 6 CONECT 36 5 37 CONECT 37 36 CONECT 38 10 CONECT 39 14 CONECT 40 13 CONECT 41 15 CONECT 42 18 CONECT 43 21 CONECT 44 21 CONECT 45 46 50 84 CONECT 46 45 47 55 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 54 CONECT 50 45 49 64 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 49 CONECT 55 22 46 CONECT 56 57 61 74 CONECT 57 56 58 64 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 56 60 63 CONECT 62 60 CONECT 63 61 CONECT 64 50 57 CONECT 65 66 70 73 CONECT 66 65 67 74 CONECT 67 66 68 CONECT 68 67 69 87 CONECT 69 68 70 71 CONECT 70 65 69 72 CONECT 71 69 CONECT 72 70 CONECT 73 65 CONECT 74 56 66 CONECT 75 76 80 83 CONECT 76 75 77 84 CONECT 77 76 78 CONECT 78 77 79 85 CONECT 79 78 80 81 CONECT 80 75 79 82 CONECT 81 79 CONECT 82 80 CONECT 83 75 CONECT 84 45 76 CONECT 85 78 86 CONECT 86 85 CONECT 87 68 CONECT 88 27 CONECT 89 8 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 MASTER 0 0 0 0 0 0 0 0 92 0 200 0 END SMILES for NP0336487 (Floratheasaponin H)[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](OC(C)=O)[C@]1(CO)[C@@H](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)OC(C)=O INCHI for NP0336487 (Floratheasaponin H)InChI=1/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69)31(67)23-79-55)87-53-42(73)40(71)37(68)26(3)80-53/h13-14,26,30-50,53-56,63-64,67-75H,15-24H2,1-12H3,(H,76,77)/b25-13-/t26-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,59-,60+,61+,62-/s2 3D Structure for NP0336487 (Floratheasaponin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H96O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1273.4230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1272.61390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-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)-8,9-bis(acetyloxy)-8a-(hydroxymethyl)-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](OC(C)=O)[C@]1(CO)[C@@H](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)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C62H96O27/c1-13-25(2)52(78)89-49-50(82-28(5)66)62(24-64)30(20-57(49,6)7)29-14-15-34-59(10)18-17-35(58(8,9)33(59)16-19-60(34,11)61(29,12)21-36(62)81-27(4)65)84-56-48(88-54-43(74)41(72)39(70)32(22-63)83-54)45(44(75)46(86-56)51(76)77)85-55-47(38(69)31(67)23-79-55)87-53-42(73)40(71)37(68)26(3)80-53/h13-14,26,30-50,53-56,63-64,67-75H,15-24H2,1-12H3,(H,76,77)/b25-13-/t26-,30-,31-,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,59-,60+,61+,62-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UVAFQABUYDNLND-XXDFVTQHNA-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 | C00030276 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
