Showing NP-Card for machiphilitannin B (NP0039688)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:02:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039688 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | machiphilitannin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL1213880 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. machiphilitannin B is found in Machilus philippinensis. machiphilitannin B was first documented in 2010 (Lin, H.-C., et al.). Based on a literature review very few articles have been published on CHEMBL1213880. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039688 (machiphilitannin B)
Mrv1652306212100023D
198216 0 0 0 0 999 V2000
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60160 1 0 0 0 0
55157 1 0 0 0 0
54156 1 0 0 0 0
46153 1 0 0 0 0
45152 1 0 0 0 0
48154 1 0 0 0 0
57158 1 0 0 0 0
59159 1 0 0 0 0
62162 1 0 0 0 0
M END
3D MOL for NP0039688 (machiphilitannin B)
RDKit 3D
198216 0 0 0 0 0 0 0 0999 V2000
-1.0431 7.6387 7.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 6.5969 6.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 5.2805 7.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 4.2485 6.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 2.9874 6.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 4.4999 5.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 5.8465 4.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 6.8876 5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 6.2507 3.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 5.2651 3.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2013 5.2051 4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 6.3930 4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 6.3989 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 5.2138 5.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7696 5.1986 6.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1321 4.0329 4.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8426 2.8766 5.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 4.0260 4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 3.9835 2.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8728 3.0298 2.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 3.3994 4.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3533 3.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 2.7222 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 4.0431 3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 1.7635 3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 0.4089 3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -0.4345 3.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -0.0222 3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 0.9700 3.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 0.6630 4.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.6780 4.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9694 -0.8215 6.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -2.0632 6.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -2.1590 8.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -1.0111 8.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -1.0974 10.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 0.2221 8.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4382 1.3370 9.0112 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 0.3153 6.8993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -1.6539 3.5548 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1879 -2.9964 3.7911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2102 -1.4950 3.5441 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6138 -2.3465 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -3.5717 2.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0550 -3.9717 4.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 -4.3874 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 -3.9830 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 -4.8673 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0581 -2.7557 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6513 -1.9604 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3277 -0.7952 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 -0.1057 -0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3902 1.2756 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 1.4910 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2172 2.7874 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4221 3.8744 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 5.1606 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 3.6762 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3499 4.7500 0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6154 2.3948 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 -0.9918 -1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2349 -1.3788 -1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 -2.2804 -1.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3562 -2.1334 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 -1.4709 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -1.0640 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -1.2215 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -1.8119 -3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -2.5234 -3.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -2.6423 -3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.2594 -3.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 -3.8460 -5.2420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6668 -3.7207 -5.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -4.8179 -6.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 -4.6690 -7.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -3.4200 -7.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 -3.2721 -7.9196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5122 -2.3209 -6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -1.1046 -6.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -2.4651 -5.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -5.2452 -5.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -5.5876 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -6.9421 -4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 -7.3859 -4.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -8.6967 -4.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9593 -6.5043 -4.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 -5.1561 -5.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -4.2880 -5.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -4.6724 -5.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -3.2005 -5.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7545 -3.0798 -6.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9242 -3.5551 -7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -1.7592 -3.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -1.3561 -3.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8371 -2.4908 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -2.3283 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -3.3366 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1072 -4.5248 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7225 -5.5162 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8217 -4.7161 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 -5.9204 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 -3.7109 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -0.0563 -2.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0322 0.4826 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -0.3129 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1469 1.0342 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 1.4277 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 0.6052 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 2.6086 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 3.4232 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 4.5032 0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 3.1162 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 1.8944 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.4892 -3.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 2.0558 -3.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8057 1.4720 -5.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 1.0888 -5.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 0.5711 -7.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 0.4384 -7.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -0.0851 -8.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 0.8177 -6.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 0.6634 -7.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 1.3314 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 3.5845 -3.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3867 4.0040 -4.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 4.0665 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 7.2823 8.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 5.0378 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 2.4766 6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 7.9202 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 5.6521 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 7.3336 4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2583 7.3333 5.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9314 6.0858 6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3780 2.1531 4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 3.0933 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 4.2820 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 2.3124 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 2.8857 4.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 4.1355 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 2.0551 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 -1.3303 3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4361 -0.7990 4.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -2.9851 6.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -3.1238 8.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9437 -0.1779 10.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 2.1041 8.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2579 1.2815 6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1495 -1.3741 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 -3.5778 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -1.8908 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -4.8489 4.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -5.3385 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -4.5721 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.0872 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 0.6542 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2366 2.9191 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 5.1319 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9623 5.5143 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3901 2.2635 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -0.4478 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -1.7392 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 -3.0806 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -0.9595 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -5.8050 -6.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 -5.5203 -7.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5354 -2.3301 -7.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 -0.4104 -6.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8615 -1.6039 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -7.6297 -4.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -9.2069 -4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -6.8826 -4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -4.7545 -5.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -2.7038 -5.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -2.0221 -6.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -3.5635 -7.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 -1.1034 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6914 -1.4031 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7838 -3.1934 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 -6.2388 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -5.9217 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 -3.8909 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 0.6865 -3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 1.1475 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1150 -0.8718 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 0.9930 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 2.8966 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 4.6959 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 1.7541 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 1.1942 -5.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 0.2782 -7.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 -0.3373 -9.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 0.3860 -8.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 1.6237 -4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 4.0650 -4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 3.4439 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 5.0570 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.1460 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0
18 16 1 0
3 4 2 0
29 30 1 0
28 42 1 0
82 81 1 0
89 90 1 0
90 91 1 0
91 72 1 0
72 81 1 0
42 40 1 0
84 85 1 0
40 31 1 0
87 88 1 0
31 30 1 0
72 73 1 6
16 14 2 0
73 80 2 0
31 32 1 0
80 78 1 0
8 2 2 0
78 76 2 0
40 41 1 0
76 75 1 0
14 13 1 0
75 74 2 0
74 73 1 0
32 39 2 0
78 79 1 0
2 3 1 0
91 92 1 0
72 71 1 0
90 69 1 0
39 37 1 0
94 95 1 0
13 12 2 0
95102 2 0
37 35 2 0
102100 1 0
12 11 1 0
100 98 2 0
35 34 1 0
98 97 1 0
7 9 1 0
97 96 2 0
96 95 1 0
34 33 2 0
100101 1 0
33 32 1 0
98 99 1 0
16 17 1 0
103104 1 0
37 38 1 0
65 66 1 0
6 21 1 0
63 61 1 0
35 36 1 0
63 49 1 0
52 51 1 0
51 50 1 0
14 15 1 0
23 24 1 0
52 61 1 0
63 64 1 0
21 19 1 0
76 77 1 0
26 27 1 0
105106 1 0
2 1 1 0
106107 1 0
42 43 1 0
107109 2 0
19 10 1 0
109110 1 0
110112 2 0
113106 2 0
113112 1 0
69 68 2 0
4 5 1 0
67 65 2 0
10 9 1 0
65 64 1 0
21 22 1 0
113114 1 0
112126 1 0
126124 1 0
124115 1 0
115114 1 0
64 70 2 0
115116 1 0
70 69 1 0
116123 2 0
7 6 2 0
123121 1 0
70 71 1 0
121119 2 0
67 68 1 0
119118 1 0
10 11 1 0
118117 2 0
117116 1 0
25 26 1 0
119120 1 0
26 28 2 0
121122 1 0
29 22 2 0
110111 1 0
4 6 1 0
107108 1 0
22 23 1 0
124125 1 0
67105 1 0
52 53 1 0
68 93 1 0
53 60 2 0
93 94 1 0
60 58 1 0
94103 1 0
58 56 2 0
103105 1 0
56 55 1 0
23 25 2 0
55 54 2 0
54 53 1 0
29 28 1 0
84 86 2 0
49 50 2 0
50 43 1 0
19 20 1 0
43 44 2 0
86 87 1 0
44 46 1 0
87 89 2 0
46 47 2 0
47 49 1 0
44 45 1 0
82 83 2 0
47 48 1 0
83 84 1 0
56 57 1 0
82 89 1 0
58 59 1 0
11 18 2 0
61 62 1 0
3128 1 0
8130 1 0
21139 1 1
19137 1 6
10131 1 6
20138 1 0
18136 1 0
13133 1 0
12132 1 0
17135 1 0
15134 1 0
1127 1 0
5129 1 0
25141 1 0
42151 1 1
40149 1 6
31143 1 1
41150 1 0
39148 1 0
34145 1 0
33144 1 0
38147 1 0
36146 1 0
24140 1 0
27142 1 0
94177 1 6
103183 1 6
105185 1 1
86172 1 0
83170 1 0
90174 1 6
91175 1 6
85171 1 0
88173 1 0
80169 1 0
75166 1 0
74165 1 0
79168 1 0
92176 1 0
102182 1 0
97179 1 0
96178 1 0
101181 1 0
99180 1 0
104184 1 0
66164 1 0
63163 1 6
52155 1 1
61161 1 6
77167 1 0
109187 1 0
126197 1 0
126198 1 0
124195 1 6
115189 1 1
123194 1 0
118191 1 0
117190 1 0
120192 1 0
122193 1 0
111188 1 0
108186 1 0
125196 1 0
60160 1 0
55157 1 0
54156 1 0
46153 1 0
45152 1 0
48154 1 0
57158 1 0
59159 1 0
62162 1 0
M END
3D SDF for NP0039688 (machiphilitannin B)
Mrv1652306212100023D
198216 0 0 0 0 999 V2000
-1.0431 7.6387 7.7406 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 6.5969 6.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1875 5.2805 7.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 4.2485 6.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 2.9874 6.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 4.4999 5.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 5.8465 4.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9603 6.8876 5.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 6.2507 3.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 5.2651 3.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2013 5.2051 4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 6.3930 4.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 6.3989 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 5.2138 5.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7696 5.1986 6.1932 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1321 4.0329 4.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8426 2.8766 5.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 4.0260 4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 3.9835 2.9014 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8728 3.0298 2.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 3.3994 4.2116 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3533 3.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1457 2.7222 3.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 4.0431 3.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 1.7635 3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5204 0.4089 3.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 -0.4345 3.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -0.0222 3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 0.9700 3.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 0.6630 4.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.6780 4.5880 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9694 -0.8215 6.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 -2.0632 6.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -2.1590 8.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 -1.0111 8.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8802 -1.0974 10.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5635 0.2221 8.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5497 -4.3874 1.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2172 2.7874 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3562 -2.1334 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 -1.4709 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2265 -1.0640 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -1.2215 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8578 -1.8119 -3.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -2.5234 -3.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5853 -2.6423 -3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.2594 -3.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7060 -3.8460 -5.2420 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.2935 -4.8179 -6.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5189 -4.6690 -7.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -3.4200 -7.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5122 -2.3209 -6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1248 -1.1046 -6.7889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3086 -2.4651 -5.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0092 -5.2452 -5.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -5.5876 -4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 -6.9421 -4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 -7.3859 -4.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -8.6967 -4.4626 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9593 -6.5043 -4.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 -5.1561 -5.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7267 -4.2880 -5.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 -4.6724 -5.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0592 -3.2005 -5.3057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7545 -3.0798 -6.0908 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9242 -3.5551 -7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0648 -1.7592 -3.9549 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2066 -1.3561 -3.1773 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8371 -2.4908 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1462 -2.3283 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7775 -3.3366 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1072 -4.5248 -0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7225 -5.5162 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8217 -4.7161 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2191 -5.9204 -1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1847 -3.7109 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8767 -0.0563 -2.4172 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0322 0.4826 -1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -0.3129 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1469 1.0342 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 1.4277 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 0.6052 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8056 2.6086 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 3.4232 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 4.5032 0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 3.1162 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3963 1.8944 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 1.4892 -3.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 2.0558 -3.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8057 1.4720 -5.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8802 1.0888 -5.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 0.5711 -7.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 0.4384 -7.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -0.0851 -8.8519 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 0.8177 -6.8187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 0.6634 -7.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 1.3314 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 3.5845 -3.6894 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3867 4.0040 -4.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1642 4.0665 -2.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6755 7.2823 8.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 5.0378 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 2.4766 6.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 7.9202 5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 5.6521 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 7.3336 4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2583 7.3333 5.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9314 6.0858 6.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3780 2.1531 4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6089 3.0933 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 4.2820 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 2.3124 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 2.8857 4.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 4.1355 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 2.0551 3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 -1.3303 3.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7203 -3.5778 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -1.8908 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4747 -4.8489 4.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -5.3385 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -4.5721 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 0.0872 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3901 2.2635 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5766 -3.0806 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0779 -0.9595 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8615 -1.6039 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7527 -7.6297 -4.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3698 -9.2069 -4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -6.8826 -4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 -4.7545 -5.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 -2.7038 -5.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 -2.0221 -6.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 -3.5635 -7.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 -1.1034 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6914 -1.4031 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7838 -3.1934 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0640 -6.2388 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -5.9217 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1858 -3.8909 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5840 0.6865 -3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7294 1.1475 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1150 -0.8718 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 0.9930 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9431 2.8966 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 4.6959 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 1.7541 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 1.1942 -5.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 0.2782 -7.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9061 -0.3373 -9.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 0.3860 -8.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3609 1.6237 -4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 4.0650 -4.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0997 3.4439 -3.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 5.0570 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1238 4.1460 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0 0 0 0
18 16 1 0 0 0 0
3 4 2 0 0 0 0
29 30 1 0 0 0 0
28 42 1 0 0 0 0
82 81 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 72 1 0 0 0 0
72 81 1 0 0 0 0
42 40 1 0 0 0 0
84 85 1 0 0 0 0
40 31 1 0 0 0 0
87 88 1 0 0 0 0
31 30 1 0 0 0 0
72 73 1 6 0 0 0
16 14 2 0 0 0 0
73 80 2 0 0 0 0
31 32 1 0 0 0 0
80 78 1 0 0 0 0
8 2 2 0 0 0 0
78 76 2 0 0 0 0
40 41 1 0 0 0 0
76 75 1 0 0 0 0
14 13 1 0 0 0 0
75 74 2 0 0 0 0
74 73 1 0 0 0 0
32 39 2 0 0 0 0
78 79 1 0 0 0 0
2 3 1 0 0 0 0
91 92 1 0 0 0 0
72 71 1 0 0 0 0
90 69 1 0 0 0 0
39 37 1 0 0 0 0
94 95 1 0 0 0 0
13 12 2 0 0 0 0
95102 2 0 0 0 0
37 35 2 0 0 0 0
102100 1 0 0 0 0
12 11 1 0 0 0 0
100 98 2 0 0 0 0
35 34 1 0 0 0 0
98 97 1 0 0 0 0
7 9 1 0 0 0 0
97 96 2 0 0 0 0
96 95 1 0 0 0 0
34 33 2 0 0 0 0
100101 1 0 0 0 0
33 32 1 0 0 0 0
98 99 1 0 0 0 0
16 17 1 0 0 0 0
103104 1 0 0 0 0
37 38 1 0 0 0 0
65 66 1 0 0 0 0
6 21 1 0 0 0 0
63 61 1 0 0 0 0
35 36 1 0 0 0 0
63 49 1 0 0 0 0
52 51 1 0 0 0 0
51 50 1 0 0 0 0
14 15 1 0 0 0 0
23 24 1 0 0 0 0
52 61 1 0 0 0 0
63 64 1 0 0 0 0
21 19 1 0 0 0 0
76 77 1 0 0 0 0
26 27 1 0 0 0 0
105106 1 0 0 0 0
2 1 1 0 0 0 0
106107 1 0 0 0 0
42 43 1 0 0 0 0
107109 2 0 0 0 0
19 10 1 0 0 0 0
109110 1 0 0 0 0
110112 2 0 0 0 0
113106 2 0 0 0 0
113112 1 0 0 0 0
69 68 2 0 0 0 0
4 5 1 0 0 0 0
67 65 2 0 0 0 0
10 9 1 0 0 0 0
65 64 1 0 0 0 0
21 22 1 0 0 0 0
113114 1 0 0 0 0
112126 1 0 0 0 0
126124 1 0 0 0 0
124115 1 0 0 0 0
115114 1 0 0 0 0
64 70 2 0 0 0 0
115116 1 0 0 0 0
70 69 1 0 0 0 0
116123 2 0 0 0 0
7 6 2 0 0 0 0
123121 1 0 0 0 0
70 71 1 0 0 0 0
121119 2 0 0 0 0
67 68 1 0 0 0 0
119118 1 0 0 0 0
10 11 1 0 0 0 0
118117 2 0 0 0 0
117116 1 0 0 0 0
25 26 1 0 0 0 0
119120 1 0 0 0 0
26 28 2 0 0 0 0
121122 1 0 0 0 0
29 22 2 0 0 0 0
110111 1 0 0 0 0
4 6 1 0 0 0 0
107108 1 0 0 0 0
22 23 1 0 0 0 0
124125 1 0 0 0 0
67105 1 0 0 0 0
52 53 1 0 0 0 0
68 93 1 0 0 0 0
53 60 2 0 0 0 0
93 94 1 0 0 0 0
60 58 1 0 0 0 0
94103 1 0 0 0 0
58 56 2 0 0 0 0
103105 1 0 0 0 0
56 55 1 0 0 0 0
23 25 2 0 0 0 0
55 54 2 0 0 0 0
54 53 1 0 0 0 0
29 28 1 0 0 0 0
84 86 2 0 0 0 0
49 50 2 0 0 0 0
50 43 1 0 0 0 0
19 20 1 0 0 0 0
43 44 2 0 0 0 0
86 87 1 0 0 0 0
44 46 1 0 0 0 0
87 89 2 0 0 0 0
46 47 2 0 0 0 0
47 49 1 0 0 0 0
44 45 1 0 0 0 0
82 83 2 0 0 0 0
47 48 1 0 0 0 0
83 84 1 0 0 0 0
56 57 1 0 0 0 0
82 89 1 0 0 0 0
58 59 1 0 0 0 0
11 18 2 0 0 0 0
61 62 1 0 0 0 0
3128 1 0 0 0 0
8130 1 0 0 0 0
21139 1 1 0 0 0
19137 1 6 0 0 0
10131 1 6 0 0 0
20138 1 0 0 0 0
18136 1 0 0 0 0
13133 1 0 0 0 0
12132 1 0 0 0 0
17135 1 0 0 0 0
15134 1 0 0 0 0
1127 1 0 0 0 0
5129 1 0 0 0 0
25141 1 0 0 0 0
42151 1 1 0 0 0
40149 1 6 0 0 0
31143 1 1 0 0 0
41150 1 0 0 0 0
39148 1 0 0 0 0
34145 1 0 0 0 0
33144 1 0 0 0 0
38147 1 0 0 0 0
36146 1 0 0 0 0
24140 1 0 0 0 0
27142 1 0 0 0 0
94177 1 6 0 0 0
103183 1 6 0 0 0
105185 1 1 0 0 0
86172 1 0 0 0 0
83170 1 0 0 0 0
90174 1 6 0 0 0
91175 1 6 0 0 0
85171 1 0 0 0 0
88173 1 0 0 0 0
80169 1 0 0 0 0
75166 1 0 0 0 0
74165 1 0 0 0 0
79168 1 0 0 0 0
92176 1 0 0 0 0
102182 1 0 0 0 0
97179 1 0 0 0 0
96178 1 0 0 0 0
101181 1 0 0 0 0
99180 1 0 0 0 0
104184 1 0 0 0 0
66164 1 0 0 0 0
63163 1 6 0 0 0
52155 1 1 0 0 0
61161 1 6 0 0 0
77167 1 0 0 0 0
109187 1 0 0 0 0
126197 1 0 0 0 0
126198 1 0 0 0 0
124195 1 6 0 0 0
115189 1 1 0 0 0
123194 1 0 0 0 0
118191 1 0 0 0 0
117190 1 0 0 0 0
120192 1 0 0 0 0
122193 1 0 0 0 0
111188 1 0 0 0 0
108186 1 0 0 0 0
125196 1 0 0 0 0
60160 1 0 0 0 0
55157 1 0 0 0 0
54156 1 0 0 0 0
46153 1 0 0 0 0
45152 1 0 0 0 0
48154 1 0 0 0 0
57158 1 0 0 0 0
59159 1 0 0 0 0
62162 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039688
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C(=C(O[H])C([H])=C3O[H])[C@@]2([H])C3=C(O[H])C([H])=C(O[H])C(=C3O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]2([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C([H])=C(O[H])C([H])=C3O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C90H72O36/c91-33-19-49(106)59-57(21-33)120-80(28-2-8-37(94)44(101)14-28)75(115)66(59)62-52(109)25-53(110)63-67(76(116)81(122-85(62)63)29-3-9-38(95)45(102)15-29)64-54(111)26-55(112)65-69(78(118)82(123-86(64)65)30-4-10-39(96)46(103)16-30)72-74(114)71-68(61-51(108)24-42(99)35-23-56(113)79(121-84(35)61)27-1-7-36(93)43(100)13-27)77(117)83(31-5-11-40(97)47(104)17-31)124-87(71)73-70-60-50(107)20-34(92)22-58(60)125-90(89(70)119,126-88(72)73)32-6-12-41(98)48(105)18-32/h1-22,24-26,56,66-70,75-83,89,91-119H,23H2/t56-,66-,67-,68+,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-,90+/m1/s1
> <INCHI_KEY>
YNHIXLNNNNXLFF-YENJAGDHSA-N
> <FORMULA>
C90H72O36
> <MOLECULAR_WEIGHT>
1729.53
> <EXACT_MASS>
1728.380328638
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
198
> <JCHEM_AVERAGE_POLARIZABILITY>
165.58457662137644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
29
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
> <ALOGPS_LOGP>
4.59
> <JCHEM_LOGP>
8.873084089999999
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
19
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.932770916250403
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.570663146210885
> <JCHEM_PKA_STRONGEST_BASIC>
-5.040962057752631
> <JCHEM_POLAR_SURFACE_AREA>
651.2800000000003
> <JCHEM_REFRACTIVITY>
434.2294999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039688 (machiphilitannin B)
RDKit 3D
198216 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0039688 (machiphilitannin B)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 O UNK 0 -1.043 7.639 7.741 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.386 6.597 6.931 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.188 5.281 7.318 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.539 4.248 6.445 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.310 2.987 6.921 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.106 4.500 5.184 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.350 5.846 4.857 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.960 6.888 5.704 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.000 6.251 3.716 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.908 5.265 3.181 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.201 5.205 4.002 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.716 6.393 4.561 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.903 6.399 5.299 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.607 5.214 5.476 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.770 5.199 6.193 0.00 0.00 O+0 HETATM 16 C UNK 0 -7.132 4.033 4.912 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.843 2.877 5.081 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.944 4.026 4.176 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.100 3.983 2.901 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.873 3.030 2.159 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.528 3.399 4.212 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.452 2.353 3.860 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.146 2.722 3.520 0.00 0.00 C+0 HETATM 24 O UNK 0 0.173 4.043 3.400 0.00 0.00 O+0 HETATM 25 C UNK 0 0.838 1.764 3.313 0.00 0.00 C+0 HETATM 26 C UNK 0 0.520 0.409 3.376 0.00 0.00 C+0 HETATM 27 O UNK 0 1.587 -0.435 3.233 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.800 -0.022 3.573 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.767 0.970 3.853 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.083 0.663 4.118 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.345 -0.678 4.588 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.969 -0.822 6.069 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.672 -2.063 6.661 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.317 -2.159 8.012 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.255 -1.011 8.783 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.880 -1.097 10.092 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.563 0.222 8.229 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.438 1.337 9.011 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.961 0.315 6.899 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.748 -1.654 3.555 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.188 -2.996 3.791 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.210 -1.495 3.544 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.614 -2.346 2.410 0.00 0.00 C+0 HETATM 44 C UNK 0 0.001 -3.572 2.723 0.00 0.00 C+0 HETATM 45 O UNK 0 0.055 -3.972 4.028 0.00 0.00 O+0 HETATM 46 C UNK 0 0.550 -4.387 1.741 0.00 0.00 C+0 HETATM 47 C UNK 0 0.514 -3.983 0.413 0.00 0.00 C+0 HETATM 48 O UNK 0 1.064 -4.867 -0.474 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.058 -2.756 0.043 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.651 -1.960 1.054 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.328 -0.795 0.758 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.763 -0.106 -0.366 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.390 1.276 -0.493 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.702 1.491 -0.946 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.217 2.787 -1.075 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.422 3.874 -0.738 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.874 5.161 -0.821 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.128 3.676 -0.273 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.350 4.750 0.067 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.615 2.395 -0.139 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.867 -0.992 -1.618 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.235 -1.379 -1.876 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.040 -2.280 -1.406 0.00 0.00 C+0 HETATM 64 C UNK 0 1.356 -2.133 -2.042 0.00 0.00 C+0 HETATM 65 C UNK 0 2.420 -1.471 -1.406 0.00 0.00 C+0 HETATM 66 O UNK 0 2.227 -1.064 -0.116 0.00 0.00 O+0 HETATM 67 C UNK 0 3.643 -1.222 -2.054 0.00 0.00 C+0 HETATM 68 C UNK 0 3.858 -1.812 -3.308 0.00 0.00 C+0 HETATM 69 C UNK 0 2.837 -2.523 -3.960 0.00 0.00 C+0 HETATM 70 C UNK 0 1.585 -2.642 -3.336 0.00 0.00 C+0 HETATM 71 O UNK 0 0.521 -3.259 -3.936 0.00 0.00 O+0 HETATM 72 C UNK 0 0.706 -3.846 -5.242 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.667 -3.721 -5.929 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.294 -4.818 -6.554 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.519 -4.669 -7.212 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.116 -3.420 -7.262 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.303 -3.272 -7.920 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.512 -2.321 -6.665 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.125 -1.105 -6.789 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.309 -2.465 -5.986 0.00 0.00 C+0 HETATM 81 O UNK 0 1.009 -5.245 -5.081 0.00 0.00 O+0 HETATM 82 C UNK 0 2.329 -5.588 -4.987 0.00 0.00 C+0 HETATM 83 C UNK 0 2.585 -6.942 -4.764 0.00 0.00 C+0 HETATM 84 C UNK 0 3.900 -7.386 -4.692 0.00 0.00 C+0 HETATM 85 O UNK 0 4.197 -8.697 -4.463 0.00 0.00 O+0 HETATM 86 C UNK 0 4.959 -6.504 -4.860 0.00 0.00 C+0 HETATM 87 C UNK 0 4.693 -5.156 -5.091 0.00 0.00 C+0 HETATM 88 O UNK 0 5.727 -4.288 -5.291 0.00 0.00 O+0 HETATM 89 C UNK 0 3.380 -4.672 -5.131 0.00 0.00 C+0 HETATM 90 C UNK 0 3.059 -3.200 -5.306 0.00 0.00 C+0 HETATM 91 C UNK 0 1.755 -3.080 -6.091 0.00 0.00 C+0 HETATM 92 O UNK 0 1.924 -3.555 -7.438 0.00 0.00 O+0 HETATM 93 O UNK 0 5.065 -1.759 -3.955 0.00 0.00 O+0 HETATM 94 C UNK 0 6.207 -1.356 -3.177 0.00 0.00 C+0 HETATM 95 C UNK 0 6.837 -2.491 -2.356 0.00 0.00 C+0 HETATM 96 C UNK 0 8.146 -2.328 -1.856 0.00 0.00 C+0 HETATM 97 C UNK 0 8.777 -3.337 -1.122 0.00 0.00 C+0 HETATM 98 C UNK 0 8.107 -4.525 -0.891 0.00 0.00 C+0 HETATM 99 O UNK 0 8.723 -5.516 -0.183 0.00 0.00 O+0 HETATM 100 C UNK 0 6.822 -4.716 -1.382 0.00 0.00 C+0 HETATM 101 O UNK 0 6.219 -5.920 -1.140 0.00 0.00 O+0 HETATM 102 C UNK 0 6.185 -3.711 -2.104 0.00 0.00 C+0 HETATM 103 C UNK 0 5.877 -0.056 -2.417 0.00 0.00 C+0 HETATM 104 O UNK 0 7.032 0.483 -1.760 0.00 0.00 O+0 HETATM 105 C UNK 0 4.707 -0.313 -1.445 0.00 0.00 C+0 HETATM 106 C UNK 0 4.147 1.034 -0.945 0.00 0.00 C+0 HETATM 107 C UNK 0 4.346 1.428 0.386 0.00 0.00 C+0 HETATM 108 O UNK 0 5.055 0.605 1.215 0.00 0.00 O+0 HETATM 109 C UNK 0 3.806 2.609 0.885 0.00 0.00 C+0 HETATM 110 C UNK 0 3.047 3.423 0.051 0.00 0.00 C+0 HETATM 111 O UNK 0 2.453 4.503 0.643 0.00 0.00 O+0 HETATM 112 C UNK 0 2.878 3.116 -1.302 0.00 0.00 C+0 HETATM 113 C UNK 0 3.396 1.894 -1.775 0.00 0.00 C+0 HETATM 114 O UNK 0 3.200 1.489 -3.075 0.00 0.00 O+0 HETATM 115 C UNK 0 2.022 2.056 -3.676 0.00 0.00 C+0 HETATM 116 C UNK 0 1.806 1.472 -5.061 0.00 0.00 C+0 HETATM 117 C UNK 0 2.880 1.089 -5.884 0.00 0.00 C+0 HETATM 118 C UNK 0 2.657 0.571 -7.164 0.00 0.00 C+0 HETATM 119 C UNK 0 1.354 0.438 -7.623 0.00 0.00 C+0 HETATM 120 O UNK 0 1.066 -0.085 -8.852 0.00 0.00 O+0 HETATM 121 C UNK 0 0.284 0.818 -6.819 0.00 0.00 C+0 HETATM 122 O UNK 0 -0.997 0.663 -7.274 0.00 0.00 O+0 HETATM 123 C UNK 0 0.494 1.331 -5.547 0.00 0.00 C+0 HETATM 124 C UNK 0 2.166 3.584 -3.689 0.00 0.00 C+0 HETATM 125 O UNK 0 3.387 4.004 -4.319 0.00 0.00 O+0 HETATM 126 C UNK 0 2.164 4.066 -2.238 0.00 0.00 C+0 HETATM 127 H UNK 0 -0.676 7.282 8.566 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.754 5.038 8.283 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.903 2.477 6.197 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.138 7.920 5.419 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.227 5.652 2.203 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.183 7.334 4.428 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.258 7.333 5.722 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.931 6.086 6.548 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.378 2.153 4.634 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.609 3.093 3.736 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.267 4.282 2.254 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.262 2.312 1.906 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.345 2.886 4.731 0.00 0.00 H+0 HETATM 140 H UNK 0 1.028 4.136 2.941 0.00 0.00 H+0 HETATM 141 H UNK 0 1.864 2.055 3.117 0.00 0.00 H+0 HETATM 142 H UNK 0 1.332 -1.330 3.513 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.436 -0.799 4.562 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.712 -2.985 6.087 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.086 -3.124 8.453 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.944 -0.178 10.420 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.337 2.104 8.408 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.258 1.282 6.504 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.150 -1.374 2.572 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.720 -3.578 3.166 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.829 -1.891 4.493 0.00 0.00 H+0 HETATM 152 H UNK 0 0.475 -4.849 4.084 0.00 0.00 H+0 HETATM 153 H UNK 0 1.012 -5.338 1.988 0.00 0.00 H+0 HETATM 154 H UNK 0 0.919 -4.572 -1.388 0.00 0.00 H+0 HETATM 155 H UNK 0 0.289 0.087 -0.148 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.345 0.654 -1.207 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.237 2.919 -1.425 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.816 5.132 -1.069 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.962 5.514 -0.015 0.00 0.00 H+0 HETATM 160 H UNK 0 0.390 2.264 0.250 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.537 -0.448 -2.511 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.587 -1.739 -1.040 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.577 -3.081 -1.934 0.00 0.00 H+0 HETATM 164 H UNK 0 3.078 -0.960 0.347 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.835 -5.805 -6.540 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.998 -5.520 -7.686 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.535 -2.330 -7.793 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.469 -0.410 -6.566 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.862 -1.604 -5.496 0.00 0.00 H+0 HETATM 170 H UNK 0 1.753 -7.630 -4.653 0.00 0.00 H+0 HETATM 171 H UNK 0 3.370 -9.207 -4.432 0.00 0.00 H+0 HETATM 172 H UNK 0 5.976 -6.883 -4.820 0.00 0.00 H+0 HETATM 173 H UNK 0 6.571 -4.755 -5.166 0.00 0.00 H+0 HETATM 174 H UNK 0 3.844 -2.704 -5.888 0.00 0.00 H+0 HETATM 175 H UNK 0 1.484 -2.022 -6.168 0.00 0.00 H+0 HETATM 176 H UNK 0 1.046 -3.563 -7.860 0.00 0.00 H+0 HETATM 177 H UNK 0 6.970 -1.103 -3.926 0.00 0.00 H+0 HETATM 178 H UNK 0 8.691 -1.403 -2.039 0.00 0.00 H+0 HETATM 179 H UNK 0 9.784 -3.193 -0.740 0.00 0.00 H+0 HETATM 180 H UNK 0 8.064 -6.239 -0.155 0.00 0.00 H+0 HETATM 181 H UNK 0 5.353 -5.922 -1.586 0.00 0.00 H+0 HETATM 182 H UNK 0 5.186 -3.891 -2.482 0.00 0.00 H+0 HETATM 183 H UNK 0 5.584 0.687 -3.170 0.00 0.00 H+0 HETATM 184 H UNK 0 6.729 1.147 -1.116 0.00 0.00 H+0 HETATM 185 H UNK 0 5.115 -0.872 -0.593 0.00 0.00 H+0 HETATM 186 H UNK 0 5.088 0.993 2.108 0.00 0.00 H+0 HETATM 187 H UNK 0 3.943 2.897 1.923 0.00 0.00 H+0 HETATM 188 H UNK 0 1.607 4.696 0.186 0.00 0.00 H+0 HETATM 189 H UNK 0 1.157 1.754 -3.067 0.00 0.00 H+0 HETATM 190 H UNK 0 3.905 1.194 -5.532 0.00 0.00 H+0 HETATM 191 H UNK 0 3.506 0.278 -7.774 0.00 0.00 H+0 HETATM 192 H UNK 0 1.906 -0.337 -9.277 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.881 0.386 -8.210 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.361 1.624 -4.943 0.00 0.00 H+0 HETATM 195 H UNK 0 1.348 4.065 -4.237 0.00 0.00 H+0 HETATM 196 H UNK 0 4.100 3.444 -3.961 0.00 0.00 H+0 HETATM 197 H UNK 0 2.629 5.057 -2.169 0.00 0.00 H+0 HETATM 198 H UNK 0 1.124 4.146 -1.918 0.00 0.00 H+0 CONECT 1 2 127 CONECT 2 8 3 1 CONECT 3 4 2 128 CONECT 4 3 5 6 CONECT 5 4 129 CONECT 6 21 7 4 CONECT 7 8 9 6 CONECT 8 7 2 130 CONECT 9 7 10 CONECT 10 19 9 11 131 CONECT 11 12 10 18 CONECT 12 13 11 132 CONECT 13 14 12 133 CONECT 14 16 13 15 CONECT 15 14 134 CONECT 16 18 14 17 CONECT 17 16 135 CONECT 18 16 11 136 CONECT 19 21 10 20 137 CONECT 20 19 138 CONECT 21 6 19 22 139 CONECT 22 21 29 23 CONECT 23 24 22 25 CONECT 24 23 140 CONECT 25 26 23 141 CONECT 26 27 25 28 CONECT 27 26 142 CONECT 28 42 26 29 CONECT 29 30 22 28 CONECT 30 29 31 CONECT 31 40 30 32 143 CONECT 32 31 39 33 CONECT 33 34 32 144 CONECT 34 35 33 145 CONECT 35 37 34 36 CONECT 36 35 146 CONECT 37 39 35 38 CONECT 38 37 147 CONECT 39 32 37 148 CONECT 40 42 31 41 149 CONECT 41 40 150 CONECT 42 28 40 43 151 CONECT 43 42 50 44 CONECT 44 43 46 45 CONECT 45 44 152 CONECT 46 44 47 153 CONECT 47 46 49 48 CONECT 48 47 154 CONECT 49 63 50 47 CONECT 50 51 49 43 CONECT 51 52 50 CONECT 52 51 61 53 155 CONECT 53 52 60 54 CONECT 54 55 53 156 CONECT 55 56 54 157 CONECT 56 58 55 57 CONECT 57 56 158 CONECT 58 60 56 59 CONECT 59 58 159 CONECT 60 53 58 160 CONECT 61 63 52 62 161 CONECT 62 61 162 CONECT 63 61 49 64 163 CONECT 64 63 65 70 CONECT 65 66 67 64 CONECT 66 65 164 CONECT 67 65 68 105 CONECT 68 69 67 93 CONECT 69 90 68 70 CONECT 70 64 69 71 CONECT 71 72 70 CONECT 72 91 81 73 71 CONECT 73 72 80 74 CONECT 74 75 73 165 CONECT 75 76 74 166 CONECT 76 78 75 77 CONECT 77 76 167 CONECT 78 80 76 79 CONECT 79 78 168 CONECT 80 73 78 169 CONECT 81 82 72 CONECT 82 81 83 89 CONECT 83 82 84 170 CONECT 84 85 86 83 CONECT 85 84 171 CONECT 86 84 87 172 CONECT 87 88 86 89 CONECT 88 87 173 CONECT 89 90 87 82 CONECT 90 89 91 69 174 CONECT 91 90 72 92 175 CONECT 92 91 176 CONECT 93 68 94 CONECT 94 95 93 103 177 CONECT 95 94 102 96 CONECT 96 97 95 178 CONECT 97 98 96 179 CONECT 98 100 97 99 CONECT 99 98 180 CONECT 100 102 98 101 CONECT 101 100 181 CONECT 102 95 100 182 CONECT 103 104 94 105 183 CONECT 104 103 184 CONECT 105 106 67 103 185 CONECT 106 105 107 113 CONECT 107 106 109 108 CONECT 108 107 186 CONECT 109 107 110 187 CONECT 110 109 112 111 CONECT 111 110 188 CONECT 112 110 113 126 CONECT 113 106 112 114 CONECT 114 113 115 CONECT 115 124 114 116 189 CONECT 116 115 123 117 CONECT 117 118 116 190 CONECT 118 119 117 191 CONECT 119 121 118 120 CONECT 120 119 192 CONECT 121 123 119 122 CONECT 122 121 193 CONECT 123 116 121 194 CONECT 124 126 115 125 195 CONECT 125 124 196 CONECT 126 112 124 197 198 CONECT 127 1 CONECT 128 3 CONECT 129 5 CONECT 130 8 CONECT 131 10 CONECT 132 12 CONECT 133 13 CONECT 134 15 CONECT 135 17 CONECT 136 18 CONECT 137 19 CONECT 138 20 CONECT 139 21 CONECT 140 24 CONECT 141 25 CONECT 142 27 CONECT 143 31 CONECT 144 33 CONECT 145 34 CONECT 146 36 CONECT 147 38 CONECT 148 39 CONECT 149 40 CONECT 150 41 CONECT 151 42 CONECT 152 45 CONECT 153 46 CONECT 154 48 CONECT 155 52 CONECT 156 54 CONECT 157 55 CONECT 158 57 CONECT 159 59 CONECT 160 60 CONECT 161 61 CONECT 162 62 CONECT 163 63 CONECT 164 66 CONECT 165 74 CONECT 166 75 CONECT 167 77 CONECT 168 79 CONECT 169 80 CONECT 170 83 CONECT 171 85 CONECT 172 86 CONECT 173 88 CONECT 174 90 CONECT 175 91 CONECT 176 92 CONECT 177 94 CONECT 178 96 CONECT 179 97 CONECT 180 99 CONECT 181 101 CONECT 182 102 CONECT 183 103 CONECT 184 104 CONECT 185 105 CONECT 186 108 CONECT 187 109 CONECT 188 111 CONECT 189 115 CONECT 190 117 CONECT 191 118 CONECT 192 120 CONECT 193 122 CONECT 194 123 CONECT 195 124 CONECT 196 125 CONECT 197 126 CONECT 198 126 MASTER 0 0 0 0 0 0 0 0 198 0 432 0 END SMILES for NP0039688 (machiphilitannin B)[H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C(=C(O[H])C([H])=C3O[H])[C@@]2([H])C3=C(O[H])C([H])=C(O[H])C(=C3O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]2([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C([H])=C(O[H])C([H])=C3O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H] INCHI for NP0039688 (machiphilitannin B)InChI=1S/C90H72O36/c91-33-19-49(106)59-57(21-33)120-80(28-2-8-37(94)44(101)14-28)75(115)66(59)62-52(109)25-53(110)63-67(76(116)81(122-85(62)63)29-3-9-38(95)45(102)15-29)64-54(111)26-55(112)65-69(78(118)82(123-86(64)65)30-4-10-39(96)46(103)16-30)72-74(114)71-68(61-51(108)24-42(99)35-23-56(113)79(121-84(35)61)27-1-7-36(93)43(100)13-27)77(117)83(31-5-11-40(97)47(104)17-31)124-87(71)73-70-60-50(107)20-34(92)22-58(60)125-90(89(70)119,126-88(72)73)32-6-12-41(98)48(105)18-32/h1-22,24-26,56,66-70,75-83,89,91-119H,23H2/t56-,66-,67-,68+,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-,90+/m1/s1 3D Structure for NP0039688 (machiphilitannin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C90H72O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1729.5300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1728.38033 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C(O[H])=C2C(O[C@]3(OC4=C(C(O[H])=C5C(O[C@]([H])(C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])[C@]([H])(O[H])[C@@]5([H])C5=C6O[C@]([H])(C7=C([H])C(O[H])=C(O[H])C([H])=C7[H])[C@]([H])(O[H])C([H])([H])C6=C(O[H])C([H])=C5O[H])=C4[C@]2([H])[C@@]3([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C(=C(O[H])C([H])=C3O[H])[C@@]2([H])C3=C(O[H])C([H])=C(O[H])C(=C3O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]2([H])O[H])[C@@]2([H])C3=C(O[C@]([H])(C4=C([H])C(O[H])=C(O[H])C([H])=C4[H])[C@]2([H])O[H])C([H])=C(O[H])C([H])=C3O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H72O36/c91-33-19-49(106)59-57(21-33)120-80(28-2-8-37(94)44(101)14-28)75(115)66(59)62-52(109)25-53(110)63-67(76(116)81(122-85(62)63)29-3-9-38(95)45(102)15-29)64-54(111)26-55(112)65-69(78(118)82(123-86(64)65)30-4-10-39(96)46(103)16-30)72-74(114)71-68(61-51(108)24-42(99)35-23-56(113)79(121-84(35)61)27-1-7-36(93)43(100)13-27)77(117)83(31-5-11-40(97)47(104)17-31)124-87(71)73-70-60-50(107)20-34(92)22-58(60)125-90(89(70)119,126-88(72)73)32-6-12-41(98)48(105)18-32/h1-22,24-26,56,66-70,75-83,89,91-119H,23H2/t56-,66-,67-,68+,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-,83-,89-,90+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YNHIXLNNNNXLFF-YENJAGDHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Biflavonoids and polyflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Biflavonoids and polyflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 25050972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46919853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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