Showing NP-Card for foliatheasaponin IV (NP0032759)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:28:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | foliatheasaponin IV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Foliatheasaponin IV 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. foliatheasaponin IV is found in Camellia sinensis, Camellia sinensis (L.) O.KUNTZE and Camellia sinensis var. sinensis . foliatheasaponin IV was first documented in 2007 (Morikawa, T., et al.). Based on a literature review very few articles have been published on Foliatheasaponin IV. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032759 (foliatheasaponin IV)
Mrv1652306202101283D
186195 0 0 0 0 999 V2000
-1.2199 8.5227 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 7.4837 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1426 4.3663 1.9856 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.9509 3.0459 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.8236 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.7055 1.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5788 1.1091 0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.6839 -0.6576 -1.0544 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1074 -5.3525 -5.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -6.2637 -6.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.0894 -4.1019 -5.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1364 -4.2050 -6.7322 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9189 -5.6261 -7.5891 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3847 2.0797 0.7883 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1045 7.7804 7.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9354 8.8475 6.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 4.3350 5.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 2.9683 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 4.0630 6.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0032759 (foliatheasaponin IV)
RDKit 3D
186195 0 0 0 0 0 0 0 0999 V2000
-1.2199 8.5227 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 7.4837 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 7.5299 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 6.4883 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 5.4376 3.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1426 4.3663 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 3.4354 1.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8493 4.2478 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 3.0459 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.8236 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.7055 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0032759 (foliatheasaponin IV)
Mrv1652306202101283D
186195 0 0 0 0 999 V2000
-1.2199 8.5227 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4881 4.8902 3.4455 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8991 5.8745 4.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0557 6.7538 4.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4331 5.1138 5.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 6.7756 4.8925 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0503 7.6270 6.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 8.9080 5.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 9.4396 5.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 9.6786 7.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 9.2543 8.3691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 7.8768 8.8618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7667 7.3125 9.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 6.0033 9.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6637 5.2539 9.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 5.8156 9.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 7.1264 9.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 5.9649 5.2737 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3384 6.9158 5.4424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 6.7687 6.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 7.8952 6.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 5.8461 7.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 4.8479 4.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0130 3.8722 4.9778 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5052 3.4342 6.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 8.9915 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6434 9.2923 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 8.0652 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 5.8693 3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 3.7832 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5977 4.8574 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 3.6880 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.5918 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 5.1599 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 1.5766 3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3210 0.3115 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 -0.0899 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 1.7261 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9419 -1.5088 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5248 -1.1002 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6392 -2.2003 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5002 0.0246 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 -1.5933 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 0.0574 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 -1.5586 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -1.6168 -4.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 -3.5600 -4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 -4.8207 -5.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 -3.8145 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7586 -6.9234 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -7.6105 -5.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0581 -6.1179 -4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -8.5372 -4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -9.0975 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -10.8055 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 -10.5127 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7685 -8.3313 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 -9.9626 -4.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4746 -8.5714 -4.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0605 -7.1221 -3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -6.2816 -4.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4219 -3.2564 -5.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5515 -3.9061 -4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6498 -4.2986 -7.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 -2.2816 -6.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 -5.2853 -5.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 -4.7512 -7.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 -6.9700 -7.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 -7.7824 -6.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -5.3110 -1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -6.4125 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 -6.6012 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -5.7953 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4923 -5.4018 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3227 -3.6362 3.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2875 -5.4080 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -3.2946 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1859 -6.3902 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 -3.8215 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -3.7312 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3477 -5.0915 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 0.8867 -4.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 0.9828 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 -0.3541 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -2.0396 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0586 -1.9423 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8894 -0.6983 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 1.2489 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 0.5543 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 1.5847 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 2.9577 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 3.0936 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 1.2741 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 0.3975 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 1.9463 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 3.4310 4.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3332 4.2244 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 5.4668 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4035 7.4611 4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 6.1397 3.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7450 7.3350 3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2416 4.4305 5.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 5.8031 6.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 4.5172 6.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4743 7.4123 4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0560 10.7496 6.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8003 9.9965 9.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6860 7.8817 9.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 5.5663 9.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 4.2325 10.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 5.2343 9.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 7.5518 8.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6501 5.5243 6.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1045 7.7804 7.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 7.8762 5.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 8.8475 6.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 4.3350 5.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 2.9683 4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 4.0630 6.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
13 15 1 0 0 0 0
13 63 1 0 0 0 0
49 58 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
54 51 1 0 0 0 0
13 12 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
12 66 1 0 0 0 0
51 50 1 0 0 0 0
50 49 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
12 11 1 0 0 0 0
66 7 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
9 7 1 0 0 0 0
29 36 1 0 0 0 0
36 34 1 0 0 0 0
34 32 1 0 0 0 0
32 31 1 0 0 0 0
9 68 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 90 1 0 0 0 0
68 90 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
58 59 1 0 0 0 0
68 69 1 0 0 0 0
90 85 1 0 0 0 0
85 73 1 0 0 0 0
73 70 1 0 0 0 0
70 69 1 0 0 0 0
17 18 1 0 0 0 0
38 45 1 0 0 0 0
60 61 1 6 0 0 0
45 43 1 0 0 0 0
13 14 1 1 0 0 0
43 41 1 0 0 0 0
66 67 1 1 0 0 0
41 40 1 0 0 0 0
90 91 1 1 0 0 0
40 39 1 0 0 0 0
70 71 1 6 0 0 0
39 38 1 0 0 0 0
73 74 1 0 0 0 0
41 42 1 0 0 0 0
85 86 1 0 0 0 0
43 44 1 0 0 0 0
70 72 1 0 0 0 0
19 47 1 0 0 0 0
5 4 1 0 0 0 0
47 27 1 0 0 0 0
7 8 1 6 0 0 0
27 25 1 0 0 0 0
60 62 1 0 0 0 0
25 21 1 0 0 0 0
86 87 1 0 0 0 0
21 20 1 0 0 0 0
87 88 1 0 0 0 0
20 19 1 0 0 0 0
87 89 2 0 0 0 0
91 92 1 0 0 0 0
25 26 1 0 0 0 0
74 75 1 0 0 0 0
27 28 1 0 0 0 0
75 77 1 0 0 0 0
47 48 1 0 0 0 0
75 76 2 0 0 0 0
77 78 2 0 0 0 0
45 46 1 0 0 0 0
78 79 1 0 0 0 0
36 37 1 0 0 0 0
49 48 1 0 0 0 0
22 24 1 0 0 0 0
22 23 2 0 0 0 0
16 17 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
38 37 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
52 53 1 0 0 0 0
83 84 2 0 0 0 0
84 79 1 0 0 0 0
16 15 1 0 0 0 0
4 2 1 0 0 0 0
17 60 1 0 0 0 0
2 1 1 0 0 0 0
60 63 1 0 0 0 0
2 3 2 0 0 0 0
51 52 1 0 0 0 0
29 28 1 0 0 0 0
21 22 1 0 0 0 0
19 18 1 0 0 0 0
55144 1 0 0 0 0
49138 1 6 0 0 0
54143 1 1 0 0 0
56145 1 6 0 0 0
57146 1 0 0 0 0
58147 1 1 0 0 0
59148 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
51139 1 6 0 0 0
53142 1 0 0 0 0
46136 1 0 0 0 0
38128 1 1 0 0 0
41131 1 6 0 0 0
42132 1 0 0 0 0
43133 1 1 0 0 0
44134 1 0 0 0 0
45135 1 6 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
33124 1 0 0 0 0
29120 1 6 0 0 0
32123 1 1 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
36127 1 1 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
19114 1 6 0 0 0
25117 1 1 0 0 0
26118 1 0 0 0 0
27119 1 6 0 0 0
47137 1 1 0 0 0
21115 1 6 0 0 0
24116 1 0 0 0 0
16111 1 0 0 0 0
16112 1 0 0 0 0
17113 1 6 0 0 0
15109 1 0 0 0 0
15110 1 0 0 0 0
63155 1 6 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
12105 1 6 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
5 96 1 1 0 0 0
68163 1 1 0 0 0
85180 1 1 0 0 0
73172 1 6 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
14108 1 0 0 0 0
67160 1 0 0 0 0
67161 1 0 0 0 0
67162 1 0 0 0 0
91184 1 0 0 0 0
91185 1 0 0 0 0
71166 1 0 0 0 0
71167 1 0 0 0 0
71168 1 0 0 0 0
72169 1 0 0 0 0
72170 1 0 0 0 0
72171 1 0 0 0 0
8 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
62154 1 0 0 0 0
88181 1 0 0 0 0
88182 1 0 0 0 0
88183 1 0 0 0 0
92186 1 0 0 0 0
77173 1 0 0 0 0
78174 1 0 0 0 0
80175 1 0 0 0 0
81176 1 0 0 0 0
82177 1 0 0 0 0
83178 1 0 0 0 0
84179 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032759
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C([H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15-/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59+,62-,63+,64+,65-/m0/s1
> <INCHI_KEY>
DTIRRQKBWVMPSW-OIWUCYCMSA-N
> <FORMULA>
C65H94O27
> <MOLECULAR_WEIGHT>
1307.44
> <EXACT_MASS>
1306.598247767
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
134.50007840902015
> <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)-3-phenylprop-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,4S,5R)-3,4,5-trihydroxyoxan-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
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
1.1554947746666682
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005
> <JCHEM_REFRACTIVITY>
313.3868000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-01 g/l
> <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)-3-phenylprop-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,4S,5R)-3,4,5-trihydroxyoxan-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
$$$$
3D-SDF for NP0032759 (foliatheasaponin IV)
RDKit 3D
186195 0 0 0 0 0 0 0 0999 V2000
-1.2199 8.5227 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 7.4837 1.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 7.5299 1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 6.4883 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 5.4376 3.0271 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1426 4.3663 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 3.4354 1.4876 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8493 4.2478 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 3.0459 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 1.8236 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 0.7055 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 1.1091 0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2995 -0.0991 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5463 -1.2721 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -0.6576 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8023 -0.8900 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 -1.4877 -3.1909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3440 -2.7688 -2.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2769 -3.8491 -3.5248 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6024 -4.1125 -3.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -5.1559 -4.9575 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1074 -5.3525 -5.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5308 -6.2637 -6.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9111 -4.4059 -4.7695 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0813 -6.4790 -4.4249 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9626 -7.4137 -5.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6942 -6.2822 -3.7770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3530 -7.4659 -3.0252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 -8.4219 -3.7616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2777 -9.7095 -3.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032759 (foliatheasaponin IV)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.220 8.523 1.267 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.286 7.484 1.807 0.00 0.00 C+0 HETATM 3 O UNK 0 0.932 7.530 1.712 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.998 6.488 2.408 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.238 5.438 3.027 0.00 0.00 C+0 HETATM 6 C UNK 0 0.143 4.366 1.986 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.008 3.435 1.488 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.849 4.248 0.456 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.951 3.046 2.646 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.519 1.824 2.709 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.331 0.706 1.726 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.579 1.109 0.439 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.300 -0.099 -0.567 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.546 -1.272 0.106 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.684 -0.658 -1.054 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.802 -0.890 -2.565 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.544 -1.488 -3.191 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.344 -2.769 -2.593 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.277 -3.849 -3.525 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.602 -4.112 -3.979 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.636 -5.156 -4.957 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.107 -5.353 -5.316 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.531 -6.264 -6.013 0.00 0.00 O+0 HETATM 24 O UNK 0 -4.911 -4.406 -4.769 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.081 -6.479 -4.425 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.963 -7.414 -5.507 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.694 -6.282 -3.777 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.353 -7.466 -3.025 0.00 0.00 O+0 HETATM 29 C UNK 0 0.425 -8.422 -3.762 0.00 0.00 C+0 HETATM 30 O UNK 0 0.278 -9.710 -3.142 0.00 0.00 O+0 HETATM 31 C UNK 0 0.942 -9.800 -1.884 0.00 0.00 C+0 HETATM 32 C UNK 0 2.451 -9.594 -2.022 0.00 0.00 C+0 HETATM 33 O UNK 0 2.885 -8.607 -1.068 0.00 0.00 O+0 HETATM 34 C UNK 0 2.830 -9.133 -3.434 0.00 0.00 C+0 HETATM 35 O UNK 0 4.210 -8.725 -3.406 0.00 0.00 O+0 HETATM 36 C UNK 0 1.911 -7.977 -3.849 0.00 0.00 C+0 HETATM 37 O UNK 0 2.227 -7.579 -5.196 0.00 0.00 O+0 HETATM 38 C UNK 0 3.088 -6.436 -5.243 0.00 0.00 C+0 HETATM 39 O UNK 0 2.298 -5.286 -5.564 0.00 0.00 O+0 HETATM 40 C UNK 0 3.089 -4.102 -5.623 0.00 0.00 C+0 HETATM 41 C UNK 0 4.136 -4.205 -6.732 0.00 0.00 C+0 HETATM 42 O UNK 0 4.975 -3.048 -6.779 0.00 0.00 O+0 HETATM 43 C UNK 0 5.014 -5.435 -6.490 0.00 0.00 C+0 HETATM 44 O UNK 0 5.919 -5.626 -7.589 0.00 0.00 O+0 HETATM 45 C UNK 0 4.160 -6.691 -6.318 0.00 0.00 C+0 HETATM 46 O UNK 0 5.011 -7.793 -5.940 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.686 -5.081 -2.810 0.00 0.00 C+0 HETATM 48 O UNK 0 0.662 -4.747 -2.426 0.00 0.00 O+0 HETATM 49 C UNK 0 1.089 -5.323 -1.187 0.00 0.00 C+0 HETATM 50 O UNK 0 0.213 -4.934 -0.123 0.00 0.00 O+0 HETATM 51 C UNK 0 0.594 -5.511 1.137 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.506 -5.193 2.163 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.476 -3.818 2.552 0.00 0.00 O+0 HETATM 54 C UNK 0 1.976 -4.979 1.557 0.00 0.00 C+0 HETATM 55 O UNK 0 2.004 -3.548 1.718 0.00 0.00 O+0 HETATM 56 C UNK 0 2.997 -5.312 0.469 0.00 0.00 C+0 HETATM 57 O UNK 0 4.257 -4.682 0.764 0.00 0.00 O+0 HETATM 58 C UNK 0 2.526 -4.827 -0.906 0.00 0.00 C+0 HETATM 59 O UNK 0 3.474 -5.281 -1.893 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.303 -0.547 -3.002 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.179 0.294 -4.306 0.00 0.00 C+0 HETATM 62 C UNK 0 1.010 -1.351 -2.886 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.519 0.463 -1.804 0.00 0.00 C+0 HETATM 64 C UNK 0 0.758 1.211 -1.368 0.00 0.00 C+0 HETATM 65 C UNK 0 0.408 2.421 -0.503 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.385 2.080 0.788 0.00 0.00 C+0 HETATM 67 C UNK 0 0.613 1.389 1.769 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.247 4.037 3.784 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.488 4.890 3.446 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.899 5.875 4.556 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.056 6.754 4.029 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.433 5.114 5.787 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.687 6.776 4.893 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.050 7.627 6.011 0.00 0.00 O+0 HETATM 75 C UNK 0 -2.626 8.908 5.982 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.985 9.440 5.087 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.080 9.679 7.160 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.482 9.254 8.369 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.535 7.877 8.862 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.767 7.313 9.209 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.830 6.003 9.692 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.664 5.254 9.835 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.432 5.816 9.505 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.366 7.126 9.030 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.425 5.965 5.274 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.338 6.916 5.442 0.00 0.00 O+0 HETATM 87 C UNK 0 0.481 6.769 6.514 0.00 0.00 C+0 HETATM 88 C UNK 0 1.466 7.895 6.563 0.00 0.00 C+0 HETATM 89 O UNK 0 0.441 5.846 7.317 0.00 0.00 O+0 HETATM 90 C UNK 0 -1.002 4.848 4.254 0.00 0.00 C+0 HETATM 91 C UNK 0 -0.013 3.872 4.978 0.00 0.00 C+0 HETATM 92 O UNK 0 -0.505 3.434 6.240 0.00 0.00 O+0 HETATM 93 H UNK 0 -1.768 8.992 2.088 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.643 9.292 0.746 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.911 8.065 0.555 0.00 0.00 H+0 HETATM 96 H UNK 0 0.702 5.869 3.400 0.00 0.00 H+0 HETATM 97 H UNK 0 0.946 3.783 2.438 0.00 0.00 H+0 HETATM 98 H UNK 0 0.598 4.857 1.116 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.702 3.688 0.064 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.249 4.592 -0.390 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.269 5.160 0.876 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.165 1.577 3.551 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.321 0.312 1.470 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.807 -0.090 2.263 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.288 1.726 -0.126 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.942 -1.509 1.095 0.00 0.00 H+0 HETATM 107 H UNK 0 0.525 -1.100 0.206 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.639 -2.200 -0.458 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.500 0.025 -0.787 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.917 -1.593 -0.529 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.046 0.057 -3.062 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.655 -1.559 -2.739 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.746 -1.617 -4.263 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.633 -3.560 -4.367 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.123 -4.821 -5.867 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.355 -3.814 -4.208 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.759 -6.923 -3.684 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.866 -7.611 -5.834 0.00 0.00 H+0 HETATM 119 H UNK 0 0.058 -6.118 -4.555 0.00 0.00 H+0 HETATM 120 H UNK 0 0.012 -8.537 -4.767 0.00 0.00 H+0 HETATM 121 H UNK 0 0.490 -9.098 -1.173 0.00 0.00 H+0 HETATM 122 H UNK 0 0.749 -10.806 -1.496 0.00 0.00 H+0 HETATM 123 H UNK 0 2.992 -10.513 -1.769 0.00 0.00 H+0 HETATM 124 H UNK 0 3.769 -8.331 -1.399 0.00 0.00 H+0 HETATM 125 H UNK 0 2.751 -9.963 -4.146 0.00 0.00 H+0 HETATM 126 H UNK 0 4.475 -8.571 -4.342 0.00 0.00 H+0 HETATM 127 H UNK 0 2.061 -7.122 -3.186 0.00 0.00 H+0 HETATM 128 H UNK 0 3.589 -6.282 -4.281 0.00 0.00 H+0 HETATM 129 H UNK 0 2.422 -3.256 -5.821 0.00 0.00 H+0 HETATM 130 H UNK 0 3.551 -3.906 -4.647 0.00 0.00 H+0 HETATM 131 H UNK 0 3.650 -4.299 -7.711 0.00 0.00 H+0 HETATM 132 H UNK 0 4.406 -2.282 -6.975 0.00 0.00 H+0 HETATM 133 H UNK 0 5.650 -5.285 -5.608 0.00 0.00 H+0 HETATM 134 H UNK 0 6.334 -4.751 -7.730 0.00 0.00 H+0 HETATM 135 H UNK 0 3.690 -6.970 -7.269 0.00 0.00 H+0 HETATM 136 H UNK 0 5.730 -7.782 -6.606 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.294 -5.311 -1.927 0.00 0.00 H+0 HETATM 138 H UNK 0 1.081 -6.412 -1.284 0.00 0.00 H+0 HETATM 139 H UNK 0 0.628 -6.601 1.014 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.368 -5.795 3.066 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.492 -5.402 1.736 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.323 -3.636 3.000 0.00 0.00 H+0 HETATM 143 H UNK 0 2.288 -5.408 2.515 0.00 0.00 H+0 HETATM 144 H UNK 0 1.107 -3.295 2.039 0.00 0.00 H+0 HETATM 145 H UNK 0 3.186 -6.390 0.441 0.00 0.00 H+0 HETATM 146 H UNK 0 4.010 -3.821 1.169 0.00 0.00 H+0 HETATM 147 H UNK 0 2.552 -3.731 -0.950 0.00 0.00 H+0 HETATM 148 H UNK 0 4.348 -5.091 -1.494 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.082 0.887 -4.487 0.00 0.00 H+0 HETATM 150 H UNK 0 0.671 0.983 -4.272 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.031 -0.354 -5.178 0.00 0.00 H+0 HETATM 152 H UNK 0 1.123 -2.040 -3.731 0.00 0.00 H+0 HETATM 153 H UNK 0 1.059 -1.942 -1.971 0.00 0.00 H+0 HETATM 154 H UNK 0 1.889 -0.698 -2.901 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.176 1.249 -2.213 0.00 0.00 H+0 HETATM 156 H UNK 0 1.456 0.554 -0.842 0.00 0.00 H+0 HETATM 157 H UNK 0 1.297 1.585 -2.246 0.00 0.00 H+0 HETATM 158 H UNK 0 1.331 2.958 -0.253 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.165 3.094 -1.146 0.00 0.00 H+0 HETATM 160 H UNK 0 0.206 1.274 2.776 0.00 0.00 H+0 HETATM 161 H UNK 0 0.913 0.398 1.442 0.00 0.00 H+0 HETATM 162 H UNK 0 1.551 1.946 1.855 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.548 3.431 4.651 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.333 4.224 3.221 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.324 5.467 2.534 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.404 7.461 4.790 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.913 6.140 3.731 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.745 7.335 3.153 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.242 4.431 5.502 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.843 5.803 6.532 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.662 4.517 6.282 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.474 7.412 4.029 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.056 10.750 6.976 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.800 9.996 9.099 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.686 7.882 9.095 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.791 5.566 9.951 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.713 4.232 10.203 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.519 5.234 9.616 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.396 7.552 8.789 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.650 5.524 6.250 0.00 0.00 H+0 HETATM 181 H UNK 0 2.104 7.780 7.443 0.00 0.00 H+0 HETATM 182 H UNK 0 2.095 7.876 5.669 0.00 0.00 H+0 HETATM 183 H UNK 0 0.935 8.848 6.641 0.00 0.00 H+0 HETATM 184 H UNK 0 0.968 4.335 5.136 0.00 0.00 H+0 HETATM 185 H UNK 0 0.166 2.968 4.392 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.161 4.063 6.912 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 6 90 4 96 CONECT 6 7 5 97 98 CONECT 7 66 9 6 8 CONECT 8 7 99 100 101 CONECT 9 10 7 68 CONECT 10 9 11 102 CONECT 11 12 10 103 104 CONECT 12 13 66 11 105 CONECT 13 15 63 12 14 CONECT 14 13 106 107 108 CONECT 15 13 16 109 110 CONECT 16 17 15 111 112 CONECT 17 18 16 60 113 CONECT 18 17 19 CONECT 19 47 20 18 114 CONECT 20 21 19 CONECT 21 25 20 22 115 CONECT 22 24 23 21 CONECT 23 22 CONECT 24 22 116 CONECT 25 27 21 26 117 CONECT 26 25 118 CONECT 27 47 25 28 119 CONECT 28 27 29 CONECT 29 36 30 28 120 CONECT 30 31 29 CONECT 31 32 30 121 122 CONECT 32 34 31 33 123 CONECT 33 32 124 CONECT 34 36 32 35 125 CONECT 35 34 126 CONECT 36 29 34 37 127 CONECT 37 36 38 CONECT 38 45 39 37 128 CONECT 39 40 38 CONECT 40 41 39 129 130 CONECT 41 43 40 42 131 CONECT 42 41 132 CONECT 43 45 41 44 133 CONECT 44 43 134 CONECT 45 38 43 46 135 CONECT 46 45 136 CONECT 47 19 27 48 137 CONECT 48 47 49 CONECT 49 58 50 48 138 CONECT 50 51 49 CONECT 51 54 50 52 139 CONECT 52 53 51 140 141 CONECT 53 52 142 CONECT 54 56 51 55 143 CONECT 55 54 144 CONECT 56 58 54 57 145 CONECT 57 56 146 CONECT 58 49 56 59 147 CONECT 59 58 148 CONECT 60 61 62 17 63 CONECT 61 60 149 150 151 CONECT 62 60 152 153 154 CONECT 63 13 64 60 155 CONECT 64 63 65 156 157 CONECT 65 64 66 158 159 CONECT 66 65 12 7 67 CONECT 67 66 160 161 162 CONECT 68 9 90 69 163 CONECT 69 68 70 164 165 CONECT 70 73 69 71 72 CONECT 71 70 166 167 168 CONECT 72 70 169 170 171 CONECT 73 85 70 74 172 CONECT 74 73 75 CONECT 75 74 77 76 CONECT 76 75 CONECT 77 75 78 173 CONECT 78 77 79 174 CONECT 79 78 80 84 CONECT 80 79 81 175 CONECT 81 80 82 176 CONECT 82 81 83 177 CONECT 83 82 84 178 CONECT 84 83 79 179 CONECT 85 90 73 86 180 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 181 182 183 CONECT 89 87 CONECT 90 5 68 85 91 CONECT 91 90 92 184 185 CONECT 92 91 186 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 8 CONECT 100 8 CONECT 101 8 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 14 CONECT 107 14 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 16 CONECT 112 16 CONECT 113 17 CONECT 114 19 CONECT 115 21 CONECT 116 24 CONECT 117 25 CONECT 118 26 CONECT 119 27 CONECT 120 29 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 38 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 46 CONECT 137 47 CONECT 138 49 CONECT 139 51 CONECT 140 52 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 56 CONECT 146 57 CONECT 147 58 CONECT 148 59 CONECT 149 61 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 65 CONECT 159 65 CONECT 160 67 CONECT 161 67 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 71 CONECT 167 71 CONECT 168 71 CONECT 169 72 CONECT 170 72 CONECT 171 72 CONECT 172 73 CONECT 173 77 CONECT 174 78 CONECT 175 80 CONECT 176 81 CONECT 177 82 CONECT 178 83 CONECT 179 84 CONECT 180 85 CONECT 181 88 CONECT 182 88 CONECT 183 88 CONECT 184 91 CONECT 185 91 CONECT 186 92 MASTER 0 0 0 0 0 0 0 0 186 0 390 0 END SMILES for NP0032759 (foliatheasaponin IV)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C([H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0032759 (foliatheasaponin IV)InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15-/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59+,62-,63+,64+,65-/m0/s1 3D Structure for NP0032759 (foliatheasaponin IV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1307.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1306.59825 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)-3-phenylprop-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,4S,5R)-3,4,5-trihydroxyoxan-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)-3-phenylprop-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,4S,5R)-3,4,5-trihydroxyoxan-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]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(\[H])C7=C([H])C([H])=C([H])C([H])=C7[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]6(C([H])([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15-/t33-,34+,35-,36+,37-,38+,39-,40+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,56-,57-,58-,59+,62-,63+,64+,65-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTIRRQKBWVMPSW-OIWUCYCMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Aromatic 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17332269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16203967 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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