Showing NP-Card for machiphilitannin A (NP0039687)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:02:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039687 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | machiphilitannin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL1213879 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 A is found in Machilus philippinensis. machiphilitannin A was first documented in 2010 (Lin, H.-C., et al.). Based on a literature review very few articles have been published on CHEMBL1213879. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039687 (machiphilitannin A)
Mrv1652306212100023D
165180 0 0 0 0 999 V2000
2.8764 -5.5946 -3.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -4.3074 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.8800 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -2.5534 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 -2.2534 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -1.6265 -3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.1048 -4.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -3.4358 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 -1.3400 -5.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.0591 -5.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3537 0.7115 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.7678 -7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.3333 -8.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.8492 -8.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.4057 -10.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 0.8093 -8.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 0.3772 -8.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.2394 -7.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.6002 -4.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3081 0.4376 -5.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -0.1718 -3.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3184 0.6084 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 1.2353 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 1.1044 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.9526 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.0543 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.7802 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.4464 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 0.7235 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 0.1055 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0569 -2.1771 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 1.1600 -1.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1036 2.2492 -2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 1.5715 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9658 0.8714 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -0.3956 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 -0.9647 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -1.0900 2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -0.4123 3.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.8555 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 1.4729 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6816 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 3.3200 2.5848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3972 4.0377 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 5.3521 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 5.9844 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 5.3006 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8397 3.3666 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 4.3117 3.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 3.8947 4.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 4.8633 5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 4.5445 6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 5.5193 7.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 3.2707 7.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 2.3051 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.0777 6.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3070 2.3000 3.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.1573 0.1341 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 1.0040 3.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -0.8388 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6001 -1.6969 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1988 1.7371 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 2.4288 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 2.7378 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1737 2.6539 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -1.5820 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4324 5.8655 4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 5.1526 8.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 3.0082 8.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1468 0.2767 5.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2944 0.6540 6.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4214 -2.5749 3.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3249 1.0107 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
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41129 1 0 0 0 0
M END
3D MOL for NP0039687 (machiphilitannin A)
RDKit 3D
165180 0 0 0 0 0 0 0 0999 V2000
2.8764 -5.5946 -3.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -4.3074 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.8800 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -2.5534 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 -2.2534 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -1.6265 -3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.1048 -4.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -3.4358 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 -1.3400 -5.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.0591 -5.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3537 0.7115 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.7678 -7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.3333 -8.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.8492 -8.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.4057 -10.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 0.8093 -8.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 0.3772 -8.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.2394 -7.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.6002 -4.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3081 0.4376 -5.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -0.1718 -3.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3184 0.6084 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 1.2353 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 1.1044 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.9526 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.0543 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.7802 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.4464 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 0.7235 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 0.1055 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 -0.1141 -1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1036 2.2492 -2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8036 -2.7066 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1737 2.6539 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -1.5820 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4324 5.8655 4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6983 5.1526 8.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
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46 47 1 0
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11 18 2 0
79 80 1 0
7 8 2 0
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18 16 1 0
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3 4 1 0
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36125 1 0
38126 1 0
41129 1 0
M END
3D SDF for NP0039687 (machiphilitannin A)
Mrv1652306212100023D
165180 0 0 0 0 999 V2000
2.8764 -5.5946 -3.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -4.3074 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.8800 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -2.5534 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 -2.2534 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -1.6265 -3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.1048 -4.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -3.4358 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 -1.3400 -5.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.0591 -5.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3537 0.7115 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.7678 -7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.3333 -8.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.8492 -8.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.4057 -10.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 0.8093 -8.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 0.3772 -8.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.2394 -7.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.6002 -4.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3081 0.4376 -5.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -0.1718 -3.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3184 0.6084 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 1.2353 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 1.1044 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.9526 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.0543 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.7802 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.4464 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 0.7235 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 0.1055 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 -0.1141 -1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2678 1.1600 -1.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1036 2.2492 -2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 1.5715 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9658 0.8714 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -0.3956 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 -0.9647 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -1.0900 2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -0.4123 3.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.8555 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 1.4729 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6816 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 3.3200 2.5848 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.2949 4.8633 5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 4.5445 6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 5.5193 7.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 3.2707 7.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5611 2.5986 5.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 1.5863 4.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3070 2.3000 3.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
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-0.1521 -0.9134 4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -2.0879 5.3421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9131 -1.7800 6.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.5413 5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 -0.3073 6.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -1.3099 7.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -1.0816 7.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -2.5379 7.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -3.4884 8.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 -2.7766 6.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -3.1371 4.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1480 -4.3842 4.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1119 -3.4426 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -4.1486 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 -4.0343 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -4.9141 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -4.9815 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -5.6280 -1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -4.3468 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2455 -1.5779 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1573 0.1341 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 1.0040 3.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -0.8388 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 -0.9017 4.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 -1.6969 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -3.7933 0.1688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2528 -4.6489 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -4.5147 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5956 -5.8100 -4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 -4.5756 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -1.3605 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -3.7546 -5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 0.1765 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 2.1706 -7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 3.1473 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7454 -0.2638 -3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1988 1.7371 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 2.4288 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7523 2.7378 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0295 -3.7384 6.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4452 -3.3467 3.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0865 -4.4299 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 -5.4442 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 -5.8942 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
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41129 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039687
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C(O[H])C([H])=C(O[H])C3=C2O[C@]([H])(C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]3([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([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])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H60O30/c76-28-16-42(89)50-48(18-28)100-67(24-2-7-32(79)38(85)12-24)63(96)55(50)53-45(92)22-46(93)54-57(65(98)68(102-71(53)54)25-3-8-33(80)39(86)13-25)60-62(95)59-56(52-44(91)21-36(83)30-20-47(94)66(101-70(30)52)23-1-6-31(78)37(84)11-23)64(97)69(26-4-9-34(81)40(87)14-26)103-72(59)61-58-51-43(90)17-29(77)19-49(51)104-75(74(58)99,105-73(60)61)27-5-10-35(82)41(88)15-27/h1-19,21-22,47,55-58,63-69,74,76-99H,20H2/t47-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-,69-,74-,75+/m1/s1
> <INCHI_KEY>
MHQGUSXLFCTZRO-CEUGJKJPSA-N
> <FORMULA>
C75H60O30
> <MOLECULAR_WEIGHT>
1441.275
> <EXACT_MASS>
1440.316940532
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
137.2019375028475
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <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)-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>
4.40
> <JCHEM_LOGP>
7.552446091666667
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.952920566698374
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.589930978404954
> <JCHEM_PKA_STRONGEST_BASIC>
-5.040962057624616
> <JCHEM_POLAR_SURFACE_AREA>
540.9000000000002
> <JCHEM_REFRACTIVITY>
361.72119999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e+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)-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 NP0039687 (machiphilitannin A)
RDKit 3D
165180 0 0 0 0 0 0 0 0999 V2000
2.8764 -5.5946 -3.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -4.3074 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 -3.8800 -2.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 -2.5534 -2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 -2.2534 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -1.6265 -3.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -2.1048 -4.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 -3.4358 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0692 -1.3400 -5.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 0.0591 -5.4016 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3537 0.7115 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.7678 -7.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3832 2.3333 -8.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.8492 -8.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5865 2.4057 -10.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 0.8093 -8.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6781 0.3772 -8.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 0.2394 -7.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2418 0.6002 -4.8257 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3081 0.4376 -5.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6517 -0.1718 -3.5395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3184 0.6084 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3483 1.2353 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 1.1044 -1.9699 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.9526 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7981 2.0543 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.7802 1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.4464 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 0.7235 -1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 0.1055 -2.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7794 -0.1141 -1.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1178 -0.7929 -2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0513 -0.1178 -3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -0.8037 -4.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 -2.1660 -4.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3148 -2.8259 -5.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -2.8553 -4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 -4.2050 -4.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 -2.1771 -3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 1.1600 -1.1348 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1036 2.2492 -2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 1.5715 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9658 0.8714 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -0.3956 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 -0.9647 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0071 -1.0900 2.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -0.4123 3.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 0.8555 3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0437 1.4729 2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6816 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 3.3200 2.5848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3972 4.0377 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8561 5.3521 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7127 5.9844 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 5.3006 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 5.8628 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6873 4.0003 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0940 3.3237 -1.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 3.3666 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8393 4.3117 3.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3738 3.8947 4.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 4.8633 5.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 4.5445 6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 5.5193 7.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 3.2707 7.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0570 2.3051 6.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.0777 6.9955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 2.5986 5.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2933 1.5863 4.2824 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3070 2.3000 3.3909 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3672 2.8609 4.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1521 -0.9134 4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -2.0879 5.3421 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9131 -1.7800 6.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5715 -0.5413 5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7991 -0.3073 6.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -1.3099 7.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5750 -1.0816 7.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -2.5379 7.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3633 -3.4884 8.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 -2.7766 6.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -3.1371 4.2116 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1480 -4.3842 4.6602 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -2.5572 2.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1119 -3.4426 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -4.1486 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 -4.0343 1.7452 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0152 -4.9141 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 -4.9815 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 -5.6280 -1.7756 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -4.3468 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -3.5374 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1772 -2.8009 1.6633 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 -2.4847 0.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2455 -1.5779 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 -0.6022 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8418 0.2534 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1573 0.1341 2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0506 1.0040 3.0060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 -0.8388 3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 -0.9017 4.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 -1.6969 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -3.7933 0.1688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2528 -4.6489 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -4.5147 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -5.8100 -4.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4605 -4.5756 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7541 -1.3605 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -3.7546 -5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1184 0.1765 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 2.1706 -7.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 3.1473 -9.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 1.9064 -10.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -0.3312 -8.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6164 -0.5749 -6.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 1.6761 -4.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1637 -0.4292 -6.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -0.2638 -3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0039687 (machiphilitannin A)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 2.876 -5.595 -3.644 0.00 0.00 O+0 HETATM 2 C UNK 0 3.335 -4.307 -3.661 0.00 0.00 C+0 HETATM 3 C UNK 0 4.140 -3.880 -2.617 0.00 0.00 C+0 HETATM 4 C UNK 0 4.570 -2.553 -2.566 0.00 0.00 C+0 HETATM 5 O UNK 0 5.383 -2.253 -1.507 0.00 0.00 O+0 HETATM 6 C UNK 0 4.197 -1.627 -3.554 0.00 0.00 C+0 HETATM 7 C UNK 0 3.422 -2.105 -4.623 0.00 0.00 C+0 HETATM 8 C UNK 0 2.996 -3.436 -4.684 0.00 0.00 C+0 HETATM 9 O UNK 0 3.069 -1.340 -5.703 0.00 0.00 O+0 HETATM 10 C UNK 0 2.919 0.059 -5.402 0.00 0.00 C+0 HETATM 11 C UNK 0 2.354 0.712 -6.658 0.00 0.00 C+0 HETATM 12 C UNK 0 2.976 1.768 -7.344 0.00 0.00 C+0 HETATM 13 C UNK 0 2.383 2.333 -8.479 0.00 0.00 C+0 HETATM 14 C UNK 0 1.164 1.849 -8.926 0.00 0.00 C+0 HETATM 15 O UNK 0 0.587 2.406 -10.031 0.00 0.00 O+0 HETATM 16 C UNK 0 0.527 0.809 -8.260 0.00 0.00 C+0 HETATM 17 O UNK 0 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0.00 C+0 HETATM 76 C UNK 0 3.799 -0.307 6.521 0.00 0.00 C+0 HETATM 77 C UNK 0 4.376 -1.310 7.280 0.00 0.00 C+0 HETATM 78 O UNK 0 5.575 -1.082 7.892 0.00 0.00 O+0 HETATM 79 C UNK 0 3.744 -2.538 7.425 0.00 0.00 C+0 HETATM 80 O UNK 0 4.363 -3.488 8.188 0.00 0.00 O+0 HETATM 81 C UNK 0 2.521 -2.777 6.805 0.00 0.00 C+0 HETATM 82 C UNK 0 0.598 -3.137 4.212 0.00 0.00 C+0 HETATM 83 O UNK 0 1.148 -4.384 4.660 0.00 0.00 O+0 HETATM 84 C UNK 0 1.354 -2.557 2.999 0.00 0.00 C+0 HETATM 85 C UNK 0 1.112 -3.443 1.758 0.00 0.00 C+0 HETATM 86 C UNK 0 2.179 -4.149 1.183 0.00 0.00 C+0 HETATM 87 O UNK 0 3.420 -4.034 1.745 0.00 0.00 O+0 HETATM 88 C UNK 0 2.015 -4.914 0.031 0.00 0.00 C+0 HETATM 89 C UNK 0 0.766 -4.981 -0.576 0.00 0.00 C+0 HETATM 90 O UNK 0 0.623 -5.628 -1.776 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.343 -4.347 -0.010 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.147 -3.537 1.126 0.00 0.00 C+0 HETATM 93 O UNK 0 -1.177 -2.801 1.663 0.00 0.00 O+0 HETATM 94 C UNK 0 -2.208 -2.485 0.706 0.00 0.00 C+0 HETATM 95 C UNK 0 -3.245 -1.578 1.344 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.886 -0.602 0.554 0.00 0.00 C+0 HETATM 97 C UNK 0 -4.842 0.253 1.107 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.157 0.134 2.450 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.051 1.004 3.006 0.00 0.00 O+0 HETATM 100 C UNK 0 -4.551 -0.839 3.240 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.916 -0.902 4.557 0.00 0.00 O+0 HETATM 102 C UNK 0 -3.600 -1.697 2.699 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.805 -3.793 0.169 0.00 0.00 C+0 HETATM 104 O UNK 0 -3.253 -4.649 1.234 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.716 -4.515 -0.625 0.00 0.00 C+0 HETATM 106 H UNK 0 2.596 -5.810 -4.554 0.00 0.00 H+0 HETATM 107 H UNK 0 4.460 -4.576 -1.850 0.00 0.00 H+0 HETATM 108 H UNK 0 5.754 -1.361 -1.623 0.00 0.00 H+0 HETATM 109 H UNK 0 2.381 -3.755 -5.521 0.00 0.00 H+0 HETATM 110 H UNK 0 2.118 0.177 -4.672 0.00 0.00 H+0 HETATM 111 H UNK 0 3.931 2.171 -7.014 0.00 0.00 H+0 HETATM 112 H UNK 0 2.872 3.147 -9.005 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.247 1.906 -10.143 0.00 0.00 H+0 HETATM 114 H UNK 0 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-4.043 6.999 1.099 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.167 6.767 -0.872 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.671 3.958 -2.053 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.532 2.346 0.223 0.00 0.00 H+0 HETATM 137 H UNK 0 0.432 5.865 4.985 0.00 0.00 H+0 HETATM 138 H UNK 0 1.698 5.153 8.201 0.00 0.00 H+0 HETATM 139 H UNK 0 0.977 3.008 8.151 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.348 0.407 6.310 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.858 0.894 4.918 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.764 1.567 2.719 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.093 3.083 3.565 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.053 -2.503 6.148 0.00 0.00 H+0 HETATM 145 H UNK 0 2.147 0.277 5.318 0.00 0.00 H+0 HETATM 146 H UNK 0 4.294 0.654 6.420 0.00 0.00 H+0 HETATM 147 H UNK 0 5.768 -1.914 8.366 0.00 0.00 H+0 HETATM 148 H UNK 0 3.810 -4.289 8.178 0.00 0.00 H+0 HETATM 149 H UNK 0 2.030 -3.738 6.928 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.445 -3.347 3.947 0.00 0.00 H+0 HETATM 151 H UNK 0 1.357 -4.918 3.872 0.00 0.00 H+0 HETATM 152 H UNK 0 2.421 -2.575 3.252 0.00 0.00 H+0 HETATM 153 H UNK 0 4.087 -4.430 1.154 0.00 0.00 H+0 HETATM 154 H UNK 0 2.858 -5.444 -0.399 0.00 0.00 H+0 HETATM 155 H UNK 0 1.511 -5.894 -2.096 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.742 -1.909 -0.108 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.645 -0.498 -0.503 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.325 1.011 0.495 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.120 0.720 3.941 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.485 -1.677 4.956 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.128 -2.456 3.316 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.672 -3.611 -0.475 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.509 -4.738 1.857 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.693 -4.096 -1.634 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.950 -5.583 -0.697 0.00 0.00 H+0 CONECT 1 2 106 CONECT 2 8 3 1 CONECT 3 4 2 107 CONECT 4 6 3 5 CONECT 5 4 108 CONECT 6 4 21 7 CONECT 7 8 9 6 CONECT 8 7 2 109 CONECT 9 7 10 CONECT 10 19 9 11 110 CONECT 11 18 12 10 CONECT 12 13 11 111 CONECT 13 14 12 112 CONECT 14 16 13 15 CONECT 15 14 113 CONECT 16 18 14 17 CONECT 17 16 114 CONECT 18 11 16 115 CONECT 19 20 21 10 116 CONECT 20 19 117 CONECT 21 6 19 22 118 CONECT 22 29 21 23 CONECT 23 22 25 24 CONECT 24 23 119 CONECT 25 23 26 120 CONECT 26 25 28 27 CONECT 27 26 121 CONECT 28 42 29 26 CONECT 29 30 28 22 CONECT 30 31 29 CONECT 31 30 40 32 122 CONECT 32 31 39 33 CONECT 33 34 32 123 CONECT 34 35 33 124 CONECT 35 37 34 36 CONECT 36 35 125 CONECT 37 39 35 38 CONECT 38 37 126 CONECT 39 32 37 127 CONECT 40 42 31 41 128 CONECT 41 40 129 CONECT 42 40 28 43 130 CONECT 43 44 49 42 CONECT 44 46 43 45 CONECT 45 44 131 CONECT 46 44 47 84 CONECT 47 46 72 48 CONECT 48 69 49 47 CONECT 49 43 48 50 CONECT 50 51 49 CONECT 51 50 70 60 52 CONECT 52 53 51 59 CONECT 53 54 52 132 CONECT 54 53 55 133 CONECT 55 56 57 54 CONECT 56 55 134 CONECT 57 58 59 55 CONECT 58 57 135 CONECT 59 52 57 136 CONECT 60 61 51 CONECT 61 62 68 60 CONECT 62 61 63 137 CONECT 63 65 62 64 CONECT 64 63 138 CONECT 65 63 66 139 CONECT 66 65 68 67 CONECT 67 66 140 CONECT 68 66 61 69 CONECT 69 48 68 70 141 CONECT 70 71 69 51 142 CONECT 71 70 143 CONECT 72 47 73 CONECT 73 74 72 82 144 CONECT 74 73 81 75 CONECT 75 76 74 145 CONECT 76 77 75 146 CONECT 77 79 76 78 CONECT 78 77 147 CONECT 79 81 77 80 CONECT 80 79 148 CONECT 81 74 79 149 CONECT 82 83 73 84 150 CONECT 83 82 151 CONECT 84 46 85 82 152 CONECT 85 84 86 92 CONECT 86 85 88 87 CONECT 87 86 153 CONECT 88 86 89 154 CONECT 89 88 91 90 CONECT 90 89 155 CONECT 91 89 92 105 CONECT 92 85 91 93 CONECT 93 92 94 CONECT 94 103 93 95 156 CONECT 95 94 102 96 CONECT 96 97 95 157 CONECT 97 98 96 158 CONECT 98 100 97 99 CONECT 99 98 159 CONECT 100 102 98 101 CONECT 101 100 160 CONECT 102 95 100 161 CONECT 103 105 94 104 162 CONECT 104 103 163 CONECT 105 91 103 164 165 CONECT 106 1 CONECT 107 3 CONECT 108 5 CONECT 109 8 CONECT 110 10 CONECT 111 12 CONECT 112 13 CONECT 113 15 CONECT 114 17 CONECT 115 18 CONECT 116 19 CONECT 117 20 CONECT 118 21 CONECT 119 24 CONECT 120 25 CONECT 121 27 CONECT 122 31 CONECT 123 33 CONECT 124 34 CONECT 125 36 CONECT 126 38 CONECT 127 39 CONECT 128 40 CONECT 129 41 CONECT 130 42 CONECT 131 45 CONECT 132 53 CONECT 133 54 CONECT 134 56 CONECT 135 58 CONECT 136 59 CONECT 137 62 CONECT 138 64 CONECT 139 65 CONECT 140 67 CONECT 141 69 CONECT 142 70 CONECT 143 71 CONECT 144 73 CONECT 145 75 CONECT 146 76 CONECT 147 78 CONECT 148 80 CONECT 149 81 CONECT 150 82 CONECT 151 83 CONECT 152 84 CONECT 153 87 CONECT 154 88 CONECT 155 90 CONECT 156 94 CONECT 157 96 CONECT 158 97 CONECT 159 99 CONECT 160 101 CONECT 161 102 CONECT 162 103 CONECT 163 104 CONECT 164 105 CONECT 165 105 MASTER 0 0 0 0 0 0 0 0 165 0 360 0 END SMILES for NP0039687 (machiphilitannin A)[H]OC1=C([H])C(O[H])=C2C(O[C@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C(O[H])C([H])=C(O[H])C3=C2O[C@]([H])(C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]3([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([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])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H] INCHI for NP0039687 (machiphilitannin A)InChI=1S/C75H60O30/c76-28-16-42(89)50-48(18-28)100-67(24-2-7-32(79)38(85)12-24)63(96)55(50)53-45(92)22-46(93)54-57(65(98)68(102-71(53)54)25-3-8-33(80)39(86)13-25)60-62(95)59-56(52-44(91)21-36(83)30-20-47(94)66(101-70(30)52)23-1-6-31(78)37(84)11-23)64(97)69(26-4-9-34(81)40(87)14-26)103-72(59)61-58-51-43(90)17-29(77)19-49(51)104-75(74(58)99,105-73(60)61)27-5-10-35(82)41(88)15-27/h1-19,21-22,47,55-58,63-69,74,76-99H,20H2/t47-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-,69-,74-,75+/m1/s1 3D Structure for NP0039687 (machiphilitannin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C75H60O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1441.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1440.31694 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)-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)-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@]([H])(C3=C([H])C(O[H])=C(O[H])C([H])=C3[H])[C@]([H])(O[H])[C@@]2([H])C2=C(O[H])C([H])=C(O[H])C3=C2O[C@]([H])(C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]3([H])C2=C3O[C@@]4(OC5=C([H])C(O[H])=C([H])C(O[H])=C5[C@]([H])(C3=C3O[C@]([H])(C5=C([H])C(O[H])=C(O[H])C([H])=C5[H])[C@]([H])(O[H])[C@@]([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])C3=C2O[H])[C@@]4([H])O[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H60O30/c76-28-16-42(89)50-48(18-28)100-67(24-2-7-32(79)38(85)12-24)63(96)55(50)53-45(92)22-46(93)54-57(65(98)68(102-71(53)54)25-3-8-33(80)39(86)13-25)60-62(95)59-56(52-44(91)21-36(83)30-20-47(94)66(101-70(30)52)23-1-6-31(78)37(84)11-23)64(97)69(26-4-9-34(81)40(87)14-26)103-72(59)61-58-51-43(90)17-29(77)19-49(51)104-75(74(58)99,105-73(60)61)27-5-10-35(82)41(88)15-27/h1-19,21-22,47,55-58,63-69,74,76-99H,20H2/t47-,55-,56+,57-,58-,63-,64-,65-,66-,67-,68-,69-,74-,75+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MHQGUSXLFCTZRO-CEUGJKJPSA-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 | 25055806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 46919767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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