Showing NP-Card for {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0181100)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-03 19:33:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-03 19:33:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0181100 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Dioscorea alata. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)Mrv1652309032221332D 58 63 0 0 0 0 999 V2000 -6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 9.9000 0.0000 O 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 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 33 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 17 45 1 0 0 0 0 45 46 1 0 0 0 0 14 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 12 51 1 0 0 0 0 51 52 1 0 0 0 0 5 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 2 0 0 0 0 3 57 1 0 0 0 0 57 58 1 0 0 0 0 M END 3D MOL for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)RDKit 3D 98103 0 0 0 0 0 0 0 0999 V2000 9.6257 1.5741 3.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5724 1.5846 2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1296 1.2316 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8122 0.8683 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 0.5142 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0244 0.1200 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 0.0808 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 -0.3313 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -0.6492 -1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -0.3739 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -0.7710 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -2.2197 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1129 -2.6597 -0.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 -2.6786 0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3398 -1.4360 1.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 -1.3687 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 0.0158 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5457 -0.0408 0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 1.1769 -0.3148 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2001 1.2740 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 0.4783 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -0.4857 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0445 -1.3048 -2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 -2.2879 -3.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2276 -2.4446 -3.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 -3.0904 -4.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6428 -2.8527 -4.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4034 -3.6822 -5.1741 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2379 -1.8927 -3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4939 -1.0586 -2.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0201 -0.1376 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 0.6741 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0750 1.6663 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4638 1.7599 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2433 2.6692 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6860 3.5449 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4590 4.4738 1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3345 3.4689 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7016 4.3174 2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5296 2.5365 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 2.3524 0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9587 3.4927 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 2.0738 1.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3347 3.1402 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.8217 1.9629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7564 1.3135 2.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -3.3373 2.1266 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0141 -2.4580 3.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -4.0135 1.8803 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6980 -4.4909 3.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -3.1180 1.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7104 -2.2891 2.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3127 0.5338 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 0.8815 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5396 0.8938 -2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0941 0.5320 -3.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0115 1.2252 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3544 1.5753 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8607 2.3349 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1366 0.5730 3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 1.7524 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 0.8665 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 -0.1539 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 0.3562 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.5217 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -0.1933 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.2714 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 -3.3332 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 -1.7251 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 -2.0391 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 0.5835 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 0.9718 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -0.6321 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 -3.8538 -4.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5429 -3.3358 -6.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3273 -1.7219 -3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9034 1.0732 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3251 2.7281 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4408 4.5069 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1757 5.0154 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4817 2.5273 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 2.5927 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 3.9010 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 1.8493 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 3.9039 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 0.3197 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 0.6777 2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -4.1172 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2317 -1.8885 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -4.9080 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -4.2077 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -3.7073 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -2.6237 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9801 0.2599 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0152 0.3418 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4280 1.3000 -3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5260 -0.4186 -3.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6634 1.8241 1.2516 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 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 32 2 0 32 31 1 0 31 30 1 0 30 29 2 0 29 27 1 0 27 28 1 0 27 26 2 0 26 24 1 0 24 25 2 0 24 23 1 0 23 22 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 2 0 19 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 14 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 5 53 2 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 2 0 57 58 1 0 57 3 1 0 51 12 1 0 45 17 1 0 22 21 1 0 40 33 1 0 23 30 1 0 1 59 1 0 1 60 1 0 1 61 1 0 4 62 1 0 6 63 1 0 7 64 1 0 11 65 1 0 11 66 1 0 12 67 1 6 14 68 1 6 16 69 1 0 16 70 1 0 17 71 1 6 19 72 1 6 29 76 1 0 28 75 1 0 26 74 1 0 22 73 1 0 34 77 1 0 35 78 1 0 37 79 1 0 39 80 1 0 40 81 1 0 41 82 1 6 42 83 1 0 43 84 1 1 44 85 1 0 45 86 1 1 46 87 1 0 47 88 1 1 48 89 1 0 49 90 1 6 50 91 1 0 51 92 1 6 52 93 1 0 53 94 1 0 56 95 1 0 56 96 1 0 56 97 1 0 58 98 1 0 M END 3D SDF for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)Mrv1652309032221332D 58 63 0 0 0 0 999 V2000 -6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 9.9000 0.0000 O 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 4 5 1 0 0 0 0 6 5 1 4 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 21 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 33 40 1 0 0 0 0 19 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 17 45 1 0 0 0 0 45 46 1 0 0 0 0 14 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 12 51 1 0 0 0 0 51 52 1 0 0 0 0 5 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 54 57 2 0 0 0 0 3 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > <DATABASE_ID> NP0181100 > <DATABASE_NAME> NP-MRD > <SMILES> COC1=CC(C=CC(=O)OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(=O)C5=C4)C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O > <INCHI_IDENTIFIER> InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-40,42,44-50H,13-14H2,1-2H3 > <INCHI_KEY> OCHJNIZSZJWUCL-UHFFFAOYSA-N > <FORMULA> C38H40O20 > <MOLECULAR_WEIGHT> 816.718 > <EXACT_MASS> 816.211293688 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 98 > <JCHEM_AVERAGE_POLARIZABILITY> 79.47370416625049 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > <JCHEM_LOGP> -0.6400087153333345 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.471481405833524 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.543249734062707 > <JCHEM_PKA_STRONGEST_BASIC> 2.5455550808930556 > <JCHEM_POLAR_SURFACE_AREA> 310.28000000000003 > <JCHEM_REFRACTIVITY> 198.24480000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)PDB for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)HEADER PROTEIN 03-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-SEP-22 0 HETATM 1 C UNK 0 -12.003 20.790 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -10.669 20.020 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -10.669 18.480 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.336 17.710 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.336 16.170 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.002 15.400 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.002 13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.668 13.090 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.335 13.860 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -6.668 11.550 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.335 10.780 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.001 8.470 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 5.335 1.540 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 8.002 -3.080 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.667 1.540 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 1.334 3.850 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 2.667 4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 0.000 6.160 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.335 6.160 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.002 6.160 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -10.669 15.400 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.003 16.170 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -13.337 15.400 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -14.670 16.170 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.003 17.710 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -13.337 18.480 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 57 CONECT 4 3 5 CONECT 5 4 6 53 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 51 CONECT 13 12 14 CONECT 14 13 15 47 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 45 CONECT 18 17 19 CONECT 19 18 20 41 CONECT 20 19 21 CONECT 21 20 22 32 CONECT 22 21 23 CONECT 23 22 24 30 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 23 31 CONECT 31 30 32 CONECT 32 31 21 33 CONECT 33 32 34 40 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 33 CONECT 41 19 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 17 46 CONECT 46 45 CONECT 47 14 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 12 52 CONECT 52 51 CONECT 53 5 54 CONECT 54 53 55 57 CONECT 55 54 56 CONECT 56 55 CONECT 57 54 3 58 CONECT 58 57 MASTER 0 0 0 0 0 0 0 0 58 0 126 0 END 3D PDB for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)SMILES for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)COC1=CC(C=CC(=O)OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(=O)C5=C4)C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O INCHI for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-40,42,44-50H,13-14H2,1-2H3 Structure for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)3D Structure for NP0181100 ({6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H40O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 816.7180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 816.21129 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxo-5H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | {6-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC(C=CC(=O)OCC2OC(OCC3OC(OC4=C(OC5=CC(O)=CC(=O)C5=C4)C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C(O)C2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-40,42,44-50H,13-14H2,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OCHJNIZSZJWUCL-UHFFFAOYSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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