Showing NP-Card for Xanthonol (NP0006492)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:29:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:54:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0006492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Xanthonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Xanthonol is found in Unknown-fungus sp. It was first documented in 2006 (PMID: 16883778). Based on a literature review very few articles have been published on xanthonol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0006492 (Xanthonol)Mrv1652307012119053D 86 92 0 0 0 0 999 V2000 7.1247 -3.2648 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.1314 -2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.8925 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.7753 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -0.6582 -1.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7821 -0.7742 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8860 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.0587 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -1.1684 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.3542 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -1.1036 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -1.2266 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -2.4018 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -3.6169 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.4807 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -1.3278 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.1119 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.0375 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.1146 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 1.0214 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.2584 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 0.8943 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 2.0793 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.9663 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0547 2.1002 1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7404 0.7985 1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9139 -0.2514 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7283 0.0449 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.4064 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6890 -0.8593 2.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3737 0.0532 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.3461 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -0.9309 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -0.8750 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.8232 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.6516 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.5668 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -0.5676 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -0.3042 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -0.8448 -5.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.6330 -4.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3700 1.4150 -2.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4844 0.5635 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2555 1.2844 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 1.6411 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 1.2416 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 2.4508 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.8315 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 3.6246 3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 4.0162 3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.6464 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 2.8584 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -3.0895 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -3.4753 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -4.1441 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -1.1029 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -2.3940 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1038 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.6833 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.0731 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -3.3933 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -4.3521 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -3.3902 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 2.0291 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 3.0604 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 2.7349 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 2.6725 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2309 0.4506 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6154 0.9768 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3756 -1.2593 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -0.7227 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 -1.8180 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.1145 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 0.2021 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.7518 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.3895 -4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 0.0974 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 1.3028 -4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 2.3428 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.7087 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1842 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 2.5562 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 3.9237 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 4.6365 4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.9728 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 2.5661 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 38 5 1 0 0 0 0 52 47 1 0 0 0 0 43 5 1 0 0 0 0 35 7 1 0 0 0 0 18 12 1 0 0 0 0 29 22 1 0 0 0 0 32 16 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 8 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 6 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 34 75 1 0 0 0 0 37 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 1 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 50 84 1 0 0 0 0 51 85 1 0 0 0 0 52 86 1 0 0 0 0 M END 3D MOL for NP0006492 (Xanthonol)RDKit 3D 86 92 0 0 0 0 0 0 0 0999 V2000 7.1247 -3.2648 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.1314 -2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.8925 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.7753 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -0.6582 -1.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7821 -0.7742 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8860 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.0587 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -1.1684 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.3542 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -1.1036 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -1.2266 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -2.4018 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -3.6169 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.4807 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -1.3278 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.1119 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.0375 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.1146 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 1.0214 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.2584 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 0.8943 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 2.0793 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.9663 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0547 2.1002 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7404 0.7985 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 -0.2514 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7283 0.0449 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.4064 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6890 -0.8593 2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 0.0532 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.3461 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -0.9309 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -0.8750 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.8232 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.6516 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.5668 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -0.5676 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -0.3042 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -0.8448 -5.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.6330 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 1.4150 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 0.5635 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2555 1.2844 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 1.6411 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 1.2416 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 2.4508 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.8315 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 3.6246 3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 4.0162 3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.6464 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 2.8584 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -3.0895 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -3.4753 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -4.1441 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -1.1029 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -2.3940 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1038 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.6833 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.0731 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -3.3933 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -4.3521 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -3.3902 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 2.0291 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 3.0604 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 2.7349 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 2.6725 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2309 0.4506 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6154 0.9768 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3756 -1.2593 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -0.7227 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 -1.8180 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.1145 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 0.2021 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.7518 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.3895 -4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 0.0974 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 1.3028 -4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 2.3428 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.7087 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1842 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 2.5562 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 3.9237 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 4.6365 4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.9728 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 2.5661 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 30 31 1 0 29 32 1 0 11 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 38 5 1 0 52 47 1 0 43 5 1 0 35 7 1 0 18 12 1 0 29 22 1 0 32 16 1 0 1 53 1 0 1 54 1 0 1 55 1 0 8 56 1 0 10 57 1 0 10 58 1 0 10 59 1 0 14 60 1 0 14 61 1 0 14 62 1 0 15 63 1 0 19 64 1 0 21 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 6 28 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 34 75 1 0 37 76 1 0 41 77 1 0 41 78 1 0 42 79 1 0 42 80 1 0 43 81 1 1 48 82 1 0 49 83 1 0 50 84 1 0 51 85 1 0 52 86 1 0 M END 3D SDF for NP0006492 (Xanthonol)Mrv1652307012119053D 86 92 0 0 0 0 999 V2000 7.1247 -3.2648 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.1314 -2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.8925 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.7753 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -0.6582 -1.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7821 -0.7742 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8860 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.0587 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -1.1684 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.3542 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -1.1036 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -1.2266 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -2.4018 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -3.6169 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.4807 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -1.3278 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.1119 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.0375 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.1146 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 1.0214 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.2584 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 0.8943 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 2.0793 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.9663 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0547 2.1002 1.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7404 0.7985 1.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9139 -0.2514 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7283 0.0449 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.4064 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6890 -0.8593 2.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3737 0.0532 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.3461 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -0.9309 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -0.8750 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.8232 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.6516 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.5668 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -0.5676 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -0.3042 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -0.8448 -5.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.6330 -4.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3700 1.4150 -2.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4844 0.5635 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2555 1.2844 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 1.6411 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 1.2416 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 2.4508 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.8315 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 3.6246 3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 4.0162 3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.6464 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 2.8584 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -3.0895 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -3.4753 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -4.1441 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -1.1029 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -2.3940 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1038 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.6833 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.0731 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -3.3933 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -4.3521 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -3.3902 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 2.0291 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 3.0604 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 2.7349 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 2.6725 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2309 0.4506 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6154 0.9768 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3756 -1.2593 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -0.7227 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 -1.8180 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.1145 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 0.2021 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.7518 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.3895 -4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 0.0974 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 1.3028 -4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 2.3428 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.7087 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1842 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 2.5562 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 3.9237 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 4.6365 4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.9728 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 2.5661 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 3 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 11 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 38 5 1 0 0 0 0 52 47 1 0 0 0 0 43 5 1 0 0 0 0 35 7 1 0 0 0 0 18 12 1 0 0 0 0 29 22 1 0 0 0 0 32 16 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 8 56 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 15 63 1 0 0 0 0 19 64 1 0 0 0 0 21 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 6 0 0 0 28 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 34 75 1 0 0 0 0 37 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 1 0 0 0 48 82 1 0 0 0 0 49 83 1 0 0 0 0 50 84 1 0 0 0 0 51 85 1 0 0 0 0 52 86 1 0 0 0 0 M END > <DATABASE_ID> NP0006492 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(O[H])=C3C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3(OC2=C([H])C(=C1C1=C(C([H])=C2O[C@]3(C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H34O14/c1-16-13-21-27(33(45)29-19(40)9-11-23(42)37(29,15-39)51-21)31(43)25(16)26-17(2)14-22-28(32(26)44)34(46)30-20(41)10-12-24(38(30,52-22)36(48)49-3)50-35(47)18-7-5-4-6-8-18/h4-8,13-14,23-24,39,42-46H,9-12,15H2,1-3H3/t23-,24-,37-,38-/m1/s1 > <INCHI_KEY> IFAHLFGOCSKGOE-GJQANOTHSA-N > <FORMULA> C38H34O14 > <MOLECULAR_WEIGHT> 714.676 > <EXACT_MASS> 714.194855775 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 86 > <JCHEM_AVERAGE_POLARIZABILITY> 72.34469771170744 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (5R,5'R,10aS,10'aR)-5-(benzoyloxy)-1,1',5',9,9'-pentahydroxy-10'a-(hydroxymethyl)-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-carboxylate > <ALOGPS_LOGP> 1.92 > <JCHEM_LOGP> 3.363252967666666 > <ALOGPS_LOGS> -4.26 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 5.67625590390447 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.9982871661982 > <JCHEM_PKA_STRONGEST_BASIC> -3.1513959606237503 > <JCHEM_POLAR_SURFACE_AREA> 226.57999999999996 > <JCHEM_REFRACTIVITY> 182.74979999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.97e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (5R,5'R,10aS,10'aR)-5-(benzoyloxy)-1,1',5',9,9'-pentahydroxy-10'a-(hydroxymethyl)-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0006492 (Xanthonol)RDKit 3D 86 92 0 0 0 0 0 0 0 0999 V2000 7.1247 -3.2648 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -2.1314 -2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -1.8925 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.7753 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 -0.6582 -1.5924 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7821 -0.7742 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.8860 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -1.0587 0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 -1.1684 0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 -1.3542 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 -1.1036 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -1.2266 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -2.4018 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -3.6169 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -2.4807 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 -1.3278 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.1119 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.0375 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.1146 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 1.0214 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 2.2584 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 0.8943 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 2.0793 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.9663 2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0547 2.1002 1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7404 0.7985 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 -0.2514 0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7283 0.0449 -0.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -0.4064 1.1314 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6890 -0.8593 2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3737 0.0532 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.3461 0.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 -0.9309 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 -0.8750 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.8232 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.6516 -2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.5668 -3.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -0.5676 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -0.3042 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0189 -0.8448 -5.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 0.6330 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 1.4150 -2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 0.5635 -1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2555 1.2844 -0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 1.6411 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 1.2416 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 2.4508 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 2.8315 2.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 3.6246 3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 4.0162 3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.6464 2.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 2.8584 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -3.0895 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7685 -3.4753 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4692 -4.1441 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 -1.1029 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 -2.3940 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -1.1038 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.6833 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 -4.0731 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -3.3933 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -4.3521 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -3.3902 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 2.0291 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1656 3.0604 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2401 2.7349 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 2.6725 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2309 0.4506 2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6154 0.9768 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3756 -1.2593 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 -0.7227 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2668 -1.8180 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.1145 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8972 0.2021 4.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.7518 -3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -1.3895 -4.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 0.0974 -4.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 1.3028 -4.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 2.3428 -2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 1.7087 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1842 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 2.5562 3.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 3.9237 4.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 4.6365 4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.9728 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 2.5661 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 1 30 31 1 0 29 32 1 0 11 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 1 0 36 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 38 5 1 0 52 47 1 0 43 5 1 0 35 7 1 0 18 12 1 0 29 22 1 0 32 16 1 0 1 53 1 0 1 54 1 0 1 55 1 0 8 56 1 0 10 57 1 0 10 58 1 0 10 59 1 0 14 60 1 0 14 61 1 0 14 62 1 0 15 63 1 0 19 64 1 0 21 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 6 28 71 1 0 30 72 1 0 30 73 1 0 31 74 1 0 34 75 1 0 37 76 1 0 41 77 1 0 41 78 1 0 42 79 1 0 42 80 1 0 43 81 1 1 48 82 1 0 49 83 1 0 50 84 1 0 51 85 1 0 52 86 1 0 M END PDB for NP0006492 (Xanthonol)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.125 -3.265 -2.868 0.00 0.00 C+0 HETATM 2 O UNK 0 6.301 -2.131 -2.722 0.00 0.00 O+0 HETATM 3 C UNK 0 5.440 -1.893 -1.696 0.00 0.00 C+0 HETATM 4 O UNK 0 5.374 -2.775 -0.786 0.00 0.00 O+0 HETATM 5 C UNK 0 4.580 -0.658 -1.592 0.00 0.00 C+0 HETATM 6 O UNK 0 3.782 -0.774 -0.453 0.00 0.00 O+0 HETATM 7 C UNK 0 2.417 -0.886 -0.372 0.00 0.00 C+0 HETATM 8 C UNK 0 1.782 -1.059 0.866 0.00 0.00 C+0 HETATM 9 C UNK 0 0.419 -1.168 0.942 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.271 -1.354 2.272 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.305 -1.104 -0.223 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.746 -1.227 -0.105 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.401 -2.402 -0.267 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.643 -3.617 -0.640 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.750 -2.481 -0.096 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.449 -1.328 0.251 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.789 -0.112 0.425 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.437 -0.038 0.250 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.748 1.115 0.398 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.577 1.021 0.908 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.958 2.258 1.079 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.848 0.894 1.181 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.627 2.079 1.658 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.033 2.966 2.311 0.00 0.00 O+0 HETATM 25 C UNK 0 -8.055 2.100 1.314 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.740 0.799 1.171 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.914 -0.251 0.522 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.728 0.045 -0.817 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.531 -0.406 1.131 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.689 -0.859 2.603 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.374 0.053 3.365 0.00 0.00 O+0 HETATM 32 O UNK 0 -5.813 -1.346 0.427 0.00 0.00 O+0 HETATM 33 C UNK 0 0.318 -0.931 -1.475 0.00 0.00 C+0 HETATM 34 O UNK 0 -0.435 -0.875 -2.603 0.00 0.00 O+0 HETATM 35 C UNK 0 1.689 -0.823 -1.541 0.00 0.00 C+0 HETATM 36 C UNK 0 2.454 -0.652 -2.760 0.00 0.00 C+0 HETATM 37 O UNK 0 1.783 -0.567 -3.991 0.00 0.00 O+0 HETATM 38 C UNK 0 3.763 -0.568 -2.805 0.00 0.00 C+0 HETATM 39 C UNK 0 4.454 -0.304 -4.110 0.00 0.00 C+0 HETATM 40 O UNK 0 4.019 -0.845 -5.117 0.00 0.00 O+0 HETATM 41 C UNK 0 5.647 0.633 -4.019 0.00 0.00 C+0 HETATM 42 C UNK 0 5.370 1.415 -2.762 0.00 0.00 C+0 HETATM 43 C UNK 0 5.484 0.564 -1.529 0.00 0.00 C+0 HETATM 44 O UNK 0 5.255 1.284 -0.381 0.00 0.00 O+0 HETATM 45 C UNK 0 5.962 1.641 0.712 0.00 0.00 C+0 HETATM 46 O UNK 0 7.154 1.242 0.762 0.00 0.00 O+0 HETATM 47 C UNK 0 5.318 2.451 1.739 0.00 0.00 C+0 HETATM 48 C UNK 0 6.019 2.832 2.852 0.00 0.00 C+0 HETATM 49 C UNK 0 5.417 3.625 3.849 0.00 0.00 C+0 HETATM 50 C UNK 0 4.124 4.016 3.704 0.00 0.00 C+0 HETATM 51 C UNK 0 3.404 3.646 2.600 0.00 0.00 C+0 HETATM 52 C UNK 0 4.011 2.858 1.613 0.00 0.00 C+0 HETATM 53 H UNK 0 7.739 -3.090 -3.779 0.00 0.00 H+0 HETATM 54 H UNK 0 7.769 -3.475 -2.017 0.00 0.00 H+0 HETATM 55 H UNK 0 6.469 -4.144 -3.147 0.00 0.00 H+0 HETATM 56 H UNK 0 2.365 -1.103 1.774 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.188 -2.394 2.636 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.330 -1.104 2.166 0.00 0.00 H+0 HETATM 59 H UNK 0 0.157 -0.683 3.045 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.124 -4.073 -1.552 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.603 -3.393 -0.932 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.738 -4.352 0.169 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.316 -3.390 -0.218 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.886 2.029 0.610 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.166 3.060 0.479 0.00 0.00 H+0 HETATM 66 H UNK 0 -8.240 2.735 0.394 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.627 2.672 2.115 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.231 0.451 2.111 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.615 0.977 0.461 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.376 -1.259 0.572 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.293 -0.723 -1.294 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.267 -1.818 2.628 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.676 -1.115 2.978 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.897 0.202 4.221 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.223 -0.752 -3.513 0.00 0.00 H+0 HETATM 76 H UNK 0 1.813 -1.389 -4.617 0.00 0.00 H+0 HETATM 77 H UNK 0 6.592 0.097 -4.018 0.00 0.00 H+0 HETATM 78 H UNK 0 5.607 1.303 -4.923 0.00 0.00 H+0 HETATM 79 H UNK 0 5.969 2.343 -2.692 0.00 0.00 H+0 HETATM 80 H UNK 0 4.279 1.709 -2.829 0.00 0.00 H+0 HETATM 81 H UNK 0 6.529 0.184 -1.517 0.00 0.00 H+0 HETATM 82 H UNK 0 7.040 2.556 3.030 0.00 0.00 H+0 HETATM 83 H UNK 0 5.974 3.924 4.725 0.00 0.00 H+0 HETATM 84 H UNK 0 3.655 4.636 4.488 0.00 0.00 H+0 HETATM 85 H UNK 0 2.386 3.973 2.522 0.00 0.00 H+0 HETATM 86 H UNK 0 3.446 2.566 0.747 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 38 43 CONECT 6 5 7 CONECT 7 6 8 35 CONECT 8 7 9 56 CONECT 9 8 10 11 CONECT 10 9 57 58 59 CONECT 11 9 12 33 CONECT 12 11 13 18 CONECT 13 12 14 15 CONECT 14 13 60 61 62 CONECT 15 13 16 63 CONECT 16 15 17 32 CONECT 17 16 18 20 CONECT 18 17 19 12 CONECT 19 18 64 CONECT 20 17 21 22 CONECT 21 20 65 CONECT 22 20 23 29 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 66 67 CONECT 26 25 27 68 69 CONECT 27 26 28 29 70 CONECT 28 27 71 CONECT 29 27 30 32 22 CONECT 30 29 31 72 73 CONECT 31 30 74 CONECT 32 29 16 CONECT 33 11 34 35 CONECT 34 33 75 CONECT 35 33 36 7 CONECT 36 35 37 38 CONECT 37 36 76 CONECT 38 36 39 5 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 77 78 CONECT 42 41 43 79 80 CONECT 43 42 44 5 81 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 CONECT 48 47 49 82 CONECT 49 48 50 83 CONECT 50 49 51 84 CONECT 51 50 52 85 CONECT 52 51 47 86 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 8 CONECT 57 10 CONECT 58 10 CONECT 59 10 CONECT 60 14 CONECT 61 14 CONECT 62 14 CONECT 63 15 CONECT 64 19 CONECT 65 21 CONECT 66 25 CONECT 67 25 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 28 CONECT 72 30 CONECT 73 30 CONECT 74 31 CONECT 75 34 CONECT 76 37 CONECT 77 41 CONECT 78 41 CONECT 79 42 CONECT 80 42 CONECT 81 43 CONECT 82 48 CONECT 83 49 CONECT 84 50 CONECT 85 51 CONECT 86 52 MASTER 0 0 0 0 0 0 0 0 86 0 184 0 END SMILES for NP0006492 (Xanthonol)[H]OC1=C2C(O[H])=C3C(=O)C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]3(OC2=C([H])C(=C1C1=C(C([H])=C2O[C@]3(C(=C(O[H])C2=C1O[H])C(=O)C([H])([H])C([H])([H])[C@@]3([H])O[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] INCHI for NP0006492 (Xanthonol)InChI=1S/C38H34O14/c1-16-13-21-27(33(45)29-19(40)9-11-23(42)37(29,15-39)51-21)31(43)25(16)26-17(2)14-22-28(32(26)44)34(46)30-20(41)10-12-24(38(30,52-22)36(48)49-3)50-35(47)18-7-5-4-6-8-18/h4-8,13-14,23-24,39,42-46H,9-12,15H2,1-3H3/t23-,24-,37-,38-/m1/s1 3D Structure for NP0006492 (Xanthonol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H34O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 714.6760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 714.19486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (5R,5'R,10aS,10'aR)-5-(benzoyloxy)-1,1',5',9,9'-pentahydroxy-10'a-(hydroxymethyl)-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (5R,5'R,10aS,10'aR)-5-(benzoyloxy)-1,1',5',9,9'-pentahydroxy-10'a-(hydroxymethyl)-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C12OC3=C(C(O)=C(C(C)=C3)C3=C(O)C4=C(OC5(CO)[C@H](O)CCC(=O)C5=C4O)C=C3C)C(O)=C1C(=O)CC[C@H]2OC(=O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H34O14/c1-16-13-21-27(33(45)29-19(40)9-11-23(42)37(29,15-39)51-21)31(43)25(16)26-17(2)14-22-28(32(26)44)34(46)30-20(41)10-12-24(38(30,52-22)36(48)49-3)50-35(47)18-7-5-4-6-8-18/h4-8,13-14,23-24,39,42-46H,9-12,15H2,1-3H3/t23-,24-,37?,38?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IFAHLFGOCSKGOE-GJQANOTHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA007703 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9796553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 11621805 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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