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Showing NP-Card for Gnemonol F (NP0026150)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:05:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:51:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026150 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gnemonol F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gnemonol F is found in Gnetum gnemon. It was first documented in 2003 (Iliya, I., et al.). Based on a literature review very few articles have been published on (2S)-2alpha,2'beta-Bis(4-hydroxyphenyl)-3'alpha-(3,5-dihydroxyphenyl)-4,5'-[(S)-2-(2,4-dihydroxyphenyl)ethane-1,2-diyl]-4',6-dihydroxy-2,2',3,3'-tetrahydro-3beta,6'-bibenzofuran. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026150 (Gnemonol F)Mrv1652306192120053D 84 92 0 0 0 0 999 V2000 -5.7287 -3.7513 4.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 -3.2582 3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.4676 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.9426 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2091 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -1.6168 1.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5353 -1.6238 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.4364 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.1368 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 1.1083 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0450 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.6836 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.5193 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4448 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1665 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9350 -0.1241 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 0.0926 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 0.1307 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 0.3435 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.0427 -3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.2589 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -0.4162 -4.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.3130 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 3.4309 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1325 3.4105 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.8616 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 3.8092 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 3.3215 -3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.2518 -5.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.8982 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 2.9523 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.5739 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 4.2997 1.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1641 3.9039 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 4.8799 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 4.5938 3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 5.5392 4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 3.3425 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.3879 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.6373 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 1.4131 1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2916 0.3846 1.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8369 -0.7656 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.1139 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -2.1975 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -2.9486 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -3.9952 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.6377 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -1.5548 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.1251 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -3.0053 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -3.5323 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -4.3198 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -2.2617 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.3256 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -2.2822 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -0.9051 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.7309 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.3322 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2347 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.5112 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 0.0016 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.4423 -4.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.4909 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.9968 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 4.2557 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 4.1537 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 3.5448 -4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 2.5430 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 2.1060 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 4.3801 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 5.3149 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 5.8734 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 6.3463 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.1194 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.5479 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -0.0598 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -0.5611 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4544 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -4.4204 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 -3.2180 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.3202 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -3.2204 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -4.1478 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 20 18 1 0 0 0 0 25 26 2 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 8 9 2 0 0 0 0 2 1 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 27 28 2 0 0 0 0 10 41 1 0 0 0 0 41 42 1 0 0 0 0 10 11 2 0 0 0 0 42 50 1 0 0 0 0 40 41 1 0 0 0 0 39 50 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 43 44 2 0 0 0 0 8 14 1 0 0 0 0 44 45 1 0 0 0 0 3 2 2 0 0 0 0 45 46 2 0 0 0 0 28 30 1 0 0 0 0 46 48 1 0 0 0 0 2 52 1 0 0 0 0 48 49 2 0 0 0 0 49 43 1 0 0 0 0 42 43 1 0 0 0 0 26 27 1 0 0 0 0 52 51 2 0 0 0 0 40 39 2 0 0 0 0 14 15 1 0 0 0 0 39 38 1 0 0 0 0 15 6 1 0 0 0 0 38 36 2 0 0 0 0 6 7 1 0 0 0 0 36 35 1 0 0 0 0 7 8 1 0 0 0 0 35 34 2 0 0 0 0 34 40 1 0 0 0 0 30 31 2 0 0 0 0 46 47 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 6 5 1 0 0 0 0 42 77 1 1 0 0 0 51 5 1 0 0 0 0 41 76 1 6 0 0 0 16 23 2 0 0 0 0 11 24 1 0 0 0 0 31 25 1 0 0 0 0 34 33 1 0 0 0 0 24 33 1 0 0 0 0 24 25 1 0 0 0 0 23 21 1 0 0 0 0 31 32 1 0 0 0 0 5 4 2 0 0 0 0 36 37 1 0 0 0 0 21 20 2 0 0 0 0 24 65 1 6 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 30 69 1 0 0 0 0 29 68 1 0 0 0 0 3 54 1 0 0 0 0 52 84 1 0 0 0 0 51 83 1 0 0 0 0 4 55 1 0 0 0 0 9 57 1 0 0 0 0 15 59 1 1 0 0 0 6 56 1 6 0 0 0 23 64 1 0 0 0 0 20 62 1 0 0 0 0 17 60 1 0 0 0 0 1 53 1 0 0 0 0 19 61 1 0 0 0 0 22 63 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 48 81 1 0 0 0 0 49 82 1 0 0 0 0 38 75 1 0 0 0 0 35 73 1 0 0 0 0 47 80 1 0 0 0 0 13 58 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 32 70 1 0 0 0 0 37 74 1 0 0 0 0 M END 3D MOL for NP0026150 (Gnemonol F)RDKit 3D 84 92 0 0 0 0 0 0 0 0999 V2000 -5.7287 -3.7513 4.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 -3.2582 3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.4676 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.9426 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2091 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -1.6168 1.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5353 -1.6238 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.4364 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.1368 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 1.1083 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0450 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.6836 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.5193 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4448 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1665 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9350 -0.1241 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 0.0926 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 0.1307 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 0.3435 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.0427 -3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.2589 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -0.4162 -4.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.3130 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 3.4309 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1325 3.4105 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.8616 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 3.8092 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 3.3215 -3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.2518 -5.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.8982 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 2.9523 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.5739 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 4.2997 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 3.9039 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 4.8799 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 4.5938 3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 5.5392 4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 3.3425 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.3879 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.6373 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 1.4131 1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2916 0.3846 1.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8369 -0.7656 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.1139 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -2.1975 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -2.9486 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -3.9952 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.6377 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -1.5548 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.1251 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -3.0053 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -3.5323 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -4.3198 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -2.2617 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.3256 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -2.2822 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -0.9051 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.7309 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.3322 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2347 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.5112 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 0.0016 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.4423 -4.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.4909 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.9968 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 4.2557 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 4.1537 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 3.5448 -4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 2.5430 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 2.1060 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 4.3801 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 5.3149 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 5.8734 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 6.3463 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.1194 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.5479 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -0.0598 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -0.5611 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4544 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -4.4204 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 -3.2180 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.3202 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -3.2204 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -4.1478 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 20 18 1 0 25 26 2 0 18 17 2 0 17 16 1 0 8 9 2 0 2 1 1 0 28 29 1 0 18 19 1 0 9 10 1 0 21 22 1 0 27 28 2 0 10 41 1 0 41 42 1 0 10 11 2 0 42 50 1 0 40 41 1 0 39 50 1 0 11 12 1 0 12 14 2 0 43 44 2 0 8 14 1 0 44 45 1 0 3 2 2 0 45 46 2 0 28 30 1 0 46 48 1 0 2 52 1 0 48 49 2 0 49 43 1 0 42 43 1 0 26 27 1 0 52 51 2 0 40 39 2 0 14 15 1 0 39 38 1 0 15 6 1 0 38 36 2 0 6 7 1 0 36 35 1 0 7 8 1 0 35 34 2 0 34 40 1 0 30 31 2 0 46 47 1 0 15 16 1 0 12 13 1 0 6 5 1 0 42 77 1 1 51 5 1 0 41 76 1 6 16 23 2 0 11 24 1 0 31 25 1 0 34 33 1 0 24 33 1 0 24 25 1 0 23 21 1 0 31 32 1 0 5 4 2 0 36 37 1 0 21 20 2 0 24 65 1 6 26 66 1 0 27 67 1 0 30 69 1 0 29 68 1 0 3 54 1 0 52 84 1 0 51 83 1 0 4 55 1 0 9 57 1 0 15 59 1 1 6 56 1 6 23 64 1 0 20 62 1 0 17 60 1 0 1 53 1 0 19 61 1 0 22 63 1 0 44 78 1 0 45 79 1 0 48 81 1 0 49 82 1 0 38 75 1 0 35 73 1 0 47 80 1 0 13 58 1 0 33 71 1 0 33 72 1 0 32 70 1 0 37 74 1 0 M END 3D SDF for NP0026150 (Gnemonol F)Mrv1652306192120053D 84 92 0 0 0 0 999 V2000 -5.7287 -3.7513 4.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 -3.2582 3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.4676 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.9426 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2091 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -1.6168 1.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5353 -1.6238 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.4364 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.1368 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 1.1083 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0450 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.6836 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.5193 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4448 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1665 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9350 -0.1241 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 0.0926 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 0.1307 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 0.3435 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.0427 -3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.2589 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -0.4162 -4.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.3130 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 3.4309 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1325 3.4105 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.8616 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 3.8092 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 3.3215 -3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.2518 -5.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.8982 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 2.9523 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.5739 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 4.2997 1.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1641 3.9039 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 4.8799 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 4.5938 3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 5.5392 4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 3.3425 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.3879 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.6373 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 1.4131 1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2916 0.3846 1.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8369 -0.7656 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.1139 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -2.1975 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -2.9486 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -3.9952 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.6377 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -1.5548 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.1251 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -3.0053 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -3.5323 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -4.3198 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -2.2617 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.3256 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -2.2822 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -0.9051 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.7309 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.3322 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2347 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.5112 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 0.0016 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.4423 -4.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.4909 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.9968 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 4.2557 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 4.1537 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 3.5448 -4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 2.5430 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 2.1060 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 4.3801 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 5.3149 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 5.8734 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 6.3463 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.1194 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.5479 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -0.0598 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -0.5611 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4544 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -4.4204 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 -3.2180 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.3202 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -3.2204 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -4.1478 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 20 18 1 0 0 0 0 25 26 2 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 8 9 2 0 0 0 0 2 1 1 0 0 0 0 28 29 1 0 0 0 0 18 19 1 0 0 0 0 9 10 1 0 0 0 0 21 22 1 0 0 0 0 27 28 2 0 0 0 0 10 41 1 0 0 0 0 41 42 1 0 0 0 0 10 11 2 0 0 0 0 42 50 1 0 0 0 0 40 41 1 0 0 0 0 39 50 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 43 44 2 0 0 0 0 8 14 1 0 0 0 0 44 45 1 0 0 0 0 3 2 2 0 0 0 0 45 46 2 0 0 0 0 28 30 1 0 0 0 0 46 48 1 0 0 0 0 2 52 1 0 0 0 0 48 49 2 0 0 0 0 49 43 1 0 0 0 0 42 43 1 0 0 0 0 26 27 1 0 0 0 0 52 51 2 0 0 0 0 40 39 2 0 0 0 0 14 15 1 0 0 0 0 39 38 1 0 0 0 0 15 6 1 0 0 0 0 38 36 2 0 0 0 0 6 7 1 0 0 0 0 36 35 1 0 0 0 0 7 8 1 0 0 0 0 35 34 2 0 0 0 0 34 40 1 0 0 0 0 30 31 2 0 0 0 0 46 47 1 0 0 0 0 15 16 1 0 0 0 0 12 13 1 0 0 0 0 6 5 1 0 0 0 0 42 77 1 1 0 0 0 51 5 1 0 0 0 0 41 76 1 6 0 0 0 16 23 2 0 0 0 0 11 24 1 0 0 0 0 31 25 1 0 0 0 0 34 33 1 0 0 0 0 24 33 1 0 0 0 0 24 25 1 0 0 0 0 23 21 1 0 0 0 0 31 32 1 0 0 0 0 5 4 2 0 0 0 0 36 37 1 0 0 0 0 21 20 2 0 0 0 0 24 65 1 6 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 30 69 1 0 0 0 0 29 68 1 0 0 0 0 3 54 1 0 0 0 0 52 84 1 0 0 0 0 51 83 1 0 0 0 0 4 55 1 0 0 0 0 9 57 1 0 0 0 0 15 59 1 1 0 0 0 6 56 1 6 0 0 0 23 64 1 0 0 0 0 20 62 1 0 0 0 0 17 60 1 0 0 0 0 1 53 1 0 0 0 0 19 61 1 0 0 0 0 22 63 1 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 48 81 1 0 0 0 0 49 82 1 0 0 0 0 38 75 1 0 0 0 0 35 73 1 0 0 0 0 47 80 1 0 0 0 0 13 58 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 32 70 1 0 0 0 0 37 74 1 0 0 0 0 M END > <DATABASE_ID> NP0026150 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C3=C(C(O[H])=C2[C@@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C2=C1[C@@]3([H])[C@]([H])(O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2/t30-,36+,38-,41-,42+/m0/s1 > <INCHI_KEY> XIHCOJVIUYCWST-SLZRPCNNSA-N > <FORMULA> C42H32O10 > <MOLECULAR_WEIGHT> 696.708 > <EXACT_MASS> 696.19954723 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 74.1456433592166 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,6R,7R,11S,19S)-11-(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.0^{2,10}.0^{4,8}.0^{17,20}]icosa-2(10),3,8,13,15,17(20)-hexaene-9,15-diol > <ALOGPS_LOGP> 5.09 > <JCHEM_LOGP> 7.859131641666667 > <ALOGPS_LOGS> -5.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.072480308544357 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.678443416771422 > <JCHEM_PKA_STRONGEST_BASIC> -5.292217948306697 > <JCHEM_POLAR_SURFACE_AREA> 180.29999999999998 > <JCHEM_REFRACTIVITY> 192.07339999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.96e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,6R,7R,11S,19S)-11-(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.0^{2,10}.0^{4,8}.0^{17,20}]icosa-2(10),3,8,13,15,17(20)-hexaene-9,15-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026150 (Gnemonol F)RDKit 3D 84 92 0 0 0 0 0 0 0 0999 V2000 -5.7287 -3.7513 4.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 -3.2582 3.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -2.4676 4.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 -1.9426 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -2.2091 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -1.6168 1.1068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5353 -1.6238 1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.4364 1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.1368 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 1.1083 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 2.0450 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 1.6836 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 2.5193 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.4448 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.1665 0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9350 -0.1241 -0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 0.0926 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 0.1307 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 0.3435 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 -0.0427 -3.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.2589 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 -0.4162 -4.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.3130 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 3.4309 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1325 3.4105 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 3.8616 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 3.8092 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 3.3215 -3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 3.2518 -5.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 2.8982 -3.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 2.9523 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 2.5739 -2.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 4.2997 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 3.9039 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 4.8799 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 4.5938 3.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 5.5392 4.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5821 3.3425 3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.3879 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.6373 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 1.4131 1.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2916 0.3846 1.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8369 -0.7656 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3203 -1.1139 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -2.1975 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 -2.9486 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3525 -3.9952 -1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -2.6377 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -1.5548 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 1.1251 2.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -3.0053 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -3.5323 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3477 -4.3198 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 -2.2617 5.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -1.3256 3.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -2.2822 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -0.9051 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 2.7309 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 0.3322 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.2347 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 0.5112 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 0.0016 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -0.4423 -4.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 -0.4909 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 3.9968 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 4.2557 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 4.1537 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0399 3.5448 -4.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 2.5430 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 2.1060 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 4.3801 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 5.3149 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 5.8734 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 6.3463 4.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5143 3.1194 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.5479 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -0.0598 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5027 -0.5611 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4544 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -4.4204 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2087 -3.2180 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.3202 2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -3.2204 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 -4.1478 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 20 18 1 0 25 26 2 0 18 17 2 0 17 16 1 0 8 9 2 0 2 1 1 0 28 29 1 0 18 19 1 0 9 10 1 0 21 22 1 0 27 28 2 0 10 41 1 0 41 42 1 0 10 11 2 0 42 50 1 0 40 41 1 0 39 50 1 0 11 12 1 0 12 14 2 0 43 44 2 0 8 14 1 0 44 45 1 0 3 2 2 0 45 46 2 0 28 30 1 0 46 48 1 0 2 52 1 0 48 49 2 0 49 43 1 0 42 43 1 0 26 27 1 0 52 51 2 0 40 39 2 0 14 15 1 0 39 38 1 0 15 6 1 0 38 36 2 0 6 7 1 0 36 35 1 0 7 8 1 0 35 34 2 0 34 40 1 0 30 31 2 0 46 47 1 0 15 16 1 0 12 13 1 0 6 5 1 0 42 77 1 1 51 5 1 0 41 76 1 6 16 23 2 0 11 24 1 0 31 25 1 0 34 33 1 0 24 33 1 0 24 25 1 0 23 21 1 0 31 32 1 0 5 4 2 0 36 37 1 0 21 20 2 0 24 65 1 6 26 66 1 0 27 67 1 0 30 69 1 0 29 68 1 0 3 54 1 0 52 84 1 0 51 83 1 0 4 55 1 0 9 57 1 0 15 59 1 1 6 56 1 6 23 64 1 0 20 62 1 0 17 60 1 0 1 53 1 0 19 61 1 0 22 63 1 0 44 78 1 0 45 79 1 0 48 81 1 0 49 82 1 0 38 75 1 0 35 73 1 0 47 80 1 0 13 58 1 0 33 71 1 0 33 72 1 0 32 70 1 0 37 74 1 0 M END PDB for NP0026150 (Gnemonol F)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 O UNK 0 -5.729 -3.751 4.678 0.00 0.00 O+0 HETATM 2 C UNK 0 -4.810 -3.258 3.799 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.787 -2.468 4.307 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.824 -1.943 3.444 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.880 -2.209 2.067 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.864 -1.617 1.107 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.535 -1.624 1.703 0.00 0.00 O+0 HETATM 8 C UNK 0 0.019 -0.436 1.308 0.00 0.00 C+0 HETATM 9 C UNK 0 1.360 -0.137 1.446 0.00 0.00 C+0 HETATM 10 C UNK 0 1.855 1.108 0.997 0.00 0.00 C+0 HETATM 11 C UNK 0 0.934 2.045 0.433 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.428 1.684 0.325 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.343 2.519 -0.247 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.870 0.445 0.739 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.228 -0.167 0.685 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.935 -0.124 -0.660 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.322 0.093 -0.703 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.984 0.131 -1.929 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.330 0.344 -1.999 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.297 -0.043 -3.125 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.925 -0.259 -3.085 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.197 -0.416 -4.228 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.246 -0.313 -1.871 0.00 0.00 C+0 HETATM 24 C UNK 0 1.374 3.431 -0.061 0.00 0.00 C+0 HETATM 25 C UNK 0 2.132 3.410 -1.393 0.00 0.00 C+0 HETATM 26 C UNK 0 3.459 3.862 -1.513 0.00 0.00 C+0 HETATM 27 C UNK 0 4.140 3.809 -2.734 0.00 0.00 C+0 HETATM 28 C UNK 0 3.492 3.321 -3.860 0.00 0.00 C+0 HETATM 29 O UNK 0 4.120 3.252 -5.068 0.00 0.00 O+0 HETATM 30 C UNK 0 2.174 2.898 -3.790 0.00 0.00 C+0 HETATM 31 C UNK 0 1.501 2.952 -2.568 0.00 0.00 C+0 HETATM 32 O UNK 0 0.183 2.574 -2.526 0.00 0.00 O+0 HETATM 33 C UNK 0 1.914 4.300 1.104 0.00 0.00 C+0 HETATM 34 C UNK 0 3.164 3.904 1.845 0.00 0.00 C+0 HETATM 35 C UNK 0 3.802 4.880 2.641 0.00 0.00 C+0 HETATM 36 C UNK 0 4.995 4.594 3.315 0.00 0.00 C+0 HETATM 37 O UNK 0 5.624 5.539 4.071 0.00 0.00 O+0 HETATM 38 C UNK 0 5.582 3.342 3.225 0.00 0.00 C+0 HETATM 39 C UNK 0 4.929 2.388 2.473 0.00 0.00 C+0 HETATM 40 C UNK 0 3.733 2.637 1.806 0.00 0.00 C+0 HETATM 41 C UNK 0 3.347 1.413 1.035 0.00 0.00 C+0 HETATM 42 C UNK 0 4.292 0.385 1.741 0.00 0.00 C+0 HETATM 43 C UNK 0 4.837 -0.766 0.901 0.00 0.00 C+0 HETATM 44 C UNK 0 4.320 -1.114 -0.357 0.00 0.00 C+0 HETATM 45 C UNK 0 4.841 -2.197 -1.071 0.00 0.00 C+0 HETATM 46 C UNK 0 5.877 -2.949 -0.533 0.00 0.00 C+0 HETATM 47 O UNK 0 6.353 -3.995 -1.265 0.00 0.00 O+0 HETATM 48 C UNK 0 6.401 -2.638 0.714 0.00 0.00 C+0 HETATM 49 C UNK 0 5.879 -1.555 1.427 0.00 0.00 C+0 HETATM 50 O UNK 0 5.421 1.125 2.288 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.927 -3.005 1.574 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.890 -3.532 2.438 0.00 0.00 C+0 HETATM 53 H UNK 0 -6.348 -4.320 4.191 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.736 -2.262 5.372 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.026 -1.326 3.853 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.786 -2.282 0.235 0.00 0.00 H+0 HETATM 57 H UNK 0 1.996 -0.905 1.874 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.975 2.731 -1.132 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.841 0.332 1.448 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.873 0.235 0.223 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.664 0.511 -1.102 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.840 0.002 -4.062 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.814 -0.442 -4.979 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.173 -0.491 -1.878 0.00 0.00 H+0 HETATM 65 H UNK 0 0.468 3.997 -0.322 0.00 0.00 H+0 HETATM 66 H UNK 0 4.002 4.256 -0.658 0.00 0.00 H+0 HETATM 67 H UNK 0 5.169 4.154 -2.780 0.00 0.00 H+0 HETATM 68 H UNK 0 5.040 3.545 -4.958 0.00 0.00 H+0 HETATM 69 H UNK 0 1.685 2.543 -4.692 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.027 2.106 -3.357 0.00 0.00 H+0 HETATM 71 H UNK 0 1.121 4.380 1.862 0.00 0.00 H+0 HETATM 72 H UNK 0 2.067 5.315 0.710 0.00 0.00 H+0 HETATM 73 H UNK 0 3.365 5.873 2.713 0.00 0.00 H+0 HETATM 74 H UNK 0 5.084 6.346 4.075 0.00 0.00 H+0 HETATM 75 H UNK 0 6.514 3.119 3.730 0.00 0.00 H+0 HETATM 76 H UNK 0 3.699 1.548 0.006 0.00 0.00 H+0 HETATM 77 H UNK 0 3.798 -0.060 2.617 0.00 0.00 H+0 HETATM 78 H UNK 0 3.503 -0.561 -0.813 0.00 0.00 H+0 HETATM 79 H UNK 0 4.435 -2.454 -2.045 0.00 0.00 H+0 HETATM 80 H UNK 0 7.067 -4.420 -0.764 0.00 0.00 H+0 HETATM 81 H UNK 0 7.209 -3.218 1.149 0.00 0.00 H+0 HETATM 82 H UNK 0 6.297 -1.320 2.405 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.998 -3.220 0.509 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.687 -4.148 2.033 0.00 0.00 H+0 CONECT 1 2 53 CONECT 2 1 3 52 CONECT 3 4 2 54 CONECT 4 3 5 55 CONECT 5 6 51 4 CONECT 6 15 7 5 56 CONECT 7 6 8 CONECT 8 9 14 7 CONECT 9 8 10 57 CONECT 10 9 41 11 CONECT 11 10 12 24 CONECT 12 11 14 13 CONECT 13 12 58 CONECT 14 12 8 15 CONECT 15 14 6 16 59 CONECT 16 17 15 23 CONECT 17 18 16 60 CONECT 18 20 17 19 CONECT 19 18 61 CONECT 20 18 21 62 CONECT 21 22 23 20 CONECT 22 21 63 CONECT 23 16 21 64 CONECT 24 11 33 25 65 CONECT 25 26 31 24 CONECT 26 25 27 66 CONECT 27 28 26 67 CONECT 28 29 27 30 CONECT 29 28 68 CONECT 30 28 31 69 CONECT 31 30 25 32 CONECT 32 31 70 CONECT 33 34 24 71 72 CONECT 34 35 40 33 CONECT 35 36 34 73 CONECT 36 38 35 37 CONECT 37 36 74 CONECT 38 39 36 75 CONECT 39 50 40 38 CONECT 40 41 39 34 CONECT 41 10 42 40 76 CONECT 42 41 50 43 77 CONECT 43 44 49 42 CONECT 44 43 45 78 CONECT 45 44 46 79 CONECT 46 45 48 47 CONECT 47 46 80 CONECT 48 46 49 81 CONECT 49 48 43 82 CONECT 50 42 39 CONECT 51 52 5 83 CONECT 52 2 51 84 CONECT 53 1 CONECT 54 3 CONECT 55 4 CONECT 56 6 CONECT 57 9 CONECT 58 13 CONECT 59 15 CONECT 60 17 CONECT 61 19 CONECT 62 20 CONECT 63 22 CONECT 64 23 CONECT 65 24 CONECT 66 26 CONECT 67 27 CONECT 68 29 CONECT 69 30 CONECT 70 32 CONECT 71 33 CONECT 72 33 CONECT 73 35 CONECT 74 37 CONECT 75 38 CONECT 76 41 CONECT 77 42 CONECT 78 44 CONECT 79 45 CONECT 80 47 CONECT 81 48 CONECT 82 49 CONECT 83 51 CONECT 84 52 MASTER 0 0 0 0 0 0 0 0 84 0 184 0 END SMILES for NP0026150 (Gnemonol F)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C3=C(C(O[H])=C2[C@@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C2=C1[C@@]3([H])[C@]([H])(O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0026150 (Gnemonol F)InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2/t30-,36+,38-,41-,42+/m0/s1 3D Structure for NP0026150 (Gnemonol F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C42H32O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 696.7080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 696.19955 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,6R,7R,11S,19S)-11-(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.0^{2,10}.0^{4,8}.0^{17,20}]icosa-2(10),3,8,13,15,17(20)-hexaene-9,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,6R,7R,11S,19S)-11-(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-6,19-bis(4-hydroxyphenyl)-5,18-dioxapentacyclo[11.6.1.0^{2,10}.0^{4,8}.0^{17,20}]icosa-2(10),3,8,13,15,17(20)-hexaene-9,15-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C3=C(C(O[H])=C2[C@@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1O[H])C([H])([H])C1=C([H])C(O[H])=C([H])C2=C1[C@@]3([H])[C@]([H])(O2)C1=C([H])C([H])=C(O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H32O10/c43-23-5-1-19(2-6-23)41-36(21-11-26(46)15-27(47)12-21)39-34(52-41)18-31-37(40(39)50)30(29-10-9-25(45)16-32(29)49)14-22-13-28(48)17-33-35(22)38(31)42(51-33)20-3-7-24(44)8-4-20/h1-13,15-18,30,36,38,41-50H,14H2/t30-,36+,38-,41-,42+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XIHCOJVIUYCWST-SLZRPCNNSA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | 2-arylbenzofuran flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | 2-arylbenzofuran flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101215353 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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