Showing NP-Card for Ustilaginoidin A (NP0004828)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:14:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:50:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004828 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ustilaginoidin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ustilaginoidin A is found in Ustilaginoidea virens. Ustilaginoidin A was first documented in 1963 (PMID: 14068738). Based on a literature review very few articles have been published on 4,5,6-trihydroxy-2-methyl-9-{4,5,6-trihydroxy-2-methyl-8-oxo-8H-cyclohexa[g]chromen-9-yl}-8H-cyclohexa[g]chromen-8-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004828 (Ustilaginoidin A)Mrv1652306242121113D 56 61 0 0 0 0 999 V2000 -5.2962 2.3502 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 2.0120 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.6675 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.3992 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 3.0315 -3.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.4424 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 1.1482 -3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.8305 -4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.1944 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.1383 -4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.4720 -5.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -1.1122 -3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.7341 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.6127 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4122 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.0239 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.1593 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -3.6701 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -3.7176 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -3.1306 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.6526 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.9767 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -1.3605 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.9550 4.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.2201 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.4088 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.0524 4.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.5474 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 2.0382 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 3.2757 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.4144 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.3304 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3045 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.4413 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.4437 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.1200 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 0.8317 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 1.1169 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 1.6302 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 2.3470 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 3.3548 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.4084 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 3.7333 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 1.8758 -5.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.2757 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -1.3541 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -4.6129 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -4.4784 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -1.7787 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 0.3870 5.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.0668 3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.9267 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 3.8615 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.9992 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.0973 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.6112 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 15 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 2 1 0 0 0 0 37 6 1 0 0 0 0 35 9 1 0 0 0 0 34 16 2 0 0 0 0 34 22 1 0 0 0 0 32 25 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 5 43 1 0 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 36 56 1 0 0 0 0 M END 3D MOL for NP0004828 (Ustilaginoidin A)RDKit 3D 56 61 0 0 0 0 0 0 0 0999 V2000 -5.2962 2.3502 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 2.0120 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.6675 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.3992 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 3.0315 -3.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.4424 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 1.1482 -3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.8305 -4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.1944 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.1383 -4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.4720 -5.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -1.1122 -3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.7341 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.6127 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4122 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.0239 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.1593 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -3.6701 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -3.7176 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -3.1306 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.6526 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.9767 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -1.3605 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.9550 4.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.2201 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.4088 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.0524 4.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.5474 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 2.0382 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 3.2757 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.4144 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.3304 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3045 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.4413 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.4437 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.1200 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 0.8317 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 1.1169 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 1.6302 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 2.3470 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 3.3548 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.4084 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 3.7333 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 1.8758 -5.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.2757 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -1.3541 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -4.6129 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -4.4784 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -1.7787 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 0.3870 5.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.0668 3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.9267 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 3.8615 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.9992 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.0973 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.6112 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 15 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 2 1 0 37 6 1 0 35 9 1 0 34 16 2 0 34 22 1 0 32 25 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 5 43 1 0 8 44 1 0 11 45 1 0 12 46 1 0 19 47 1 0 21 48 1 0 24 49 1 0 27 50 1 0 28 51 1 0 30 52 1 0 30 53 1 0 30 54 1 0 33 55 1 0 36 56 1 0 M END 3D SDF for NP0004828 (Ustilaginoidin A)Mrv1652306242121113D 56 61 0 0 0 0 999 V2000 -5.2962 2.3502 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 2.0120 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.6675 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.3992 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 3.0315 -3.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.4424 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 1.1482 -3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.8305 -4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.1944 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.1383 -4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.4720 -5.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -1.1122 -3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.7341 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.6127 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4122 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.0239 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.1593 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -3.6701 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -3.7176 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -3.1306 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.6526 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.9767 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -1.3605 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.9550 4.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.2201 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.4088 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.0524 4.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.5474 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 2.0382 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 3.2757 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.4144 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.3304 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3045 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.4413 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.4437 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.1200 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 0.8317 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 1.1169 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 1.6302 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 2.3470 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 3.3548 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.4084 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 3.7333 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 1.8758 -5.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.2757 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -1.3541 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -4.6129 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -4.4784 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -1.7787 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 0.3870 5.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.0668 3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.9267 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 3.8615 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.9992 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.0973 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.6112 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 15 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 2 1 0 0 0 0 37 6 1 0 0 0 0 35 9 1 0 0 0 0 34 16 2 0 0 0 0 34 22 1 0 0 0 0 32 25 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 3 42 1 0 0 0 0 5 43 1 0 0 0 0 8 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 24 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 33 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > <DATABASE_ID> NP0004828 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C12)C([H])([H])[H])C1=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C2C(O[H])=C([H])C1=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3 > <INCHI_KEY> JBUCAUPBQQHNRS-UHFFFAOYSA-N > <FORMULA> C28H18O10 > <MOLECULAR_WEIGHT> 514.442 > <EXACT_MASS> 514.08999678 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 51.41237008696303 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 4,5,6-trihydroxy-2-methyl-9-{4,5,6-trihydroxy-2-methyl-8-oxo-8H-cyclohexa[g]chromen-9-yl}-8H-cyclohexa[g]chromen-8-one > <ALOGPS_LOGP> 0.60 > <JCHEM_LOGP> -0.23103122733333314 > <ALOGPS_LOGS> -4.49 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.835720339773555 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.266355287194993 > <JCHEM_PKA_STRONGEST_BASIC> 2.908227641016221 > <JCHEM_POLAR_SURFACE_AREA> 173.97999999999996 > <JCHEM_REFRACTIVITY> 147.97319999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.68e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 4,5,6-trihydroxy-2-methyl-9-{4,5,6-trihydroxy-2-methyl-8-oxocyclohexa[g]chromen-9-yl}cyclohexa[g]chromen-8-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004828 (Ustilaginoidin A)RDKit 3D 56 61 0 0 0 0 0 0 0 0999 V2000 -5.2962 2.3502 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 2.0120 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 2.6675 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 2.3992 -2.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 3.0315 -3.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.4424 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 1.1482 -3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.8305 -4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 0.1944 -3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.1383 -4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 0.4720 -5.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 -1.1122 -3.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -1.7341 -2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -2.6127 -2.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.4122 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.0239 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -3.1593 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -3.6701 -0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -3.7176 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -3.1306 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.6526 3.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -1.9767 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 -1.3605 2.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -1.9550 4.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -0.2201 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 0.4088 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.0524 4.8486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.5474 3.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 2.0382 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 3.2757 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.4144 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 0.3304 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.3045 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -1.4413 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.4437 -1.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -0.1200 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 0.8317 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 1.1169 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 1.6302 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 2.3470 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 3.3548 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 3.4084 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 3.7333 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 1.8758 -5.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 0.2757 -6.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 -1.3541 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -4.6129 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 -4.4784 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -1.7787 5.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 0.3870 5.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 2.0668 3.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.9267 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 3.8615 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 2.9992 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.0973 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 -0.6112 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 15 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 2 1 0 37 6 1 0 35 9 1 0 34 16 2 0 34 22 1 0 32 25 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 5 43 1 0 8 44 1 0 11 45 1 0 12 46 1 0 19 47 1 0 21 48 1 0 24 49 1 0 27 50 1 0 28 51 1 0 30 52 1 0 30 53 1 0 30 54 1 0 33 55 1 0 36 56 1 0 M END PDB for NP0004828 (Ustilaginoidin A)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.296 2.350 1.072 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.377 2.012 -0.048 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.527 2.668 -1.256 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.706 2.399 -2.331 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.827 3.031 -3.546 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.705 1.442 -2.187 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.851 1.148 -3.269 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.067 1.831 -4.401 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.868 0.194 -3.092 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.010 -0.138 -4.097 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.098 0.472 -5.323 0.00 0.00 O+0 HETATM 12 C UNK 0 0.958 -1.112 -3.850 0.00 0.00 C+0 HETATM 13 C UNK 0 1.058 -1.734 -2.620 0.00 0.00 C+0 HETATM 14 O UNK 0 1.932 -2.613 -2.402 0.00 0.00 O+0 HETATM 15 C UNK 0 0.203 -1.412 -1.595 0.00 0.00 C+0 HETATM 16 C UNK 0 0.242 -2.024 -0.284 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.464 -3.159 0.051 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.167 -3.670 -0.877 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.419 -3.718 1.314 0.00 0.00 C+0 HETATM 20 C UNK 0 0.358 -3.131 2.292 0.00 0.00 C+0 HETATM 21 O UNK 0 0.433 -3.653 3.566 0.00 0.00 O+0 HETATM 22 C UNK 0 1.084 -1.977 1.977 0.00 0.00 C+0 HETATM 23 C UNK 0 1.881 -1.361 2.950 0.00 0.00 C+0 HETATM 24 O UNK 0 1.883 -1.955 4.168 0.00 0.00 O+0 HETATM 25 C UNK 0 2.589 -0.220 2.608 0.00 0.00 C+0 HETATM 26 C UNK 0 3.383 0.409 3.548 0.00 0.00 C+0 HETATM 27 O UNK 0 3.511 -0.052 4.849 0.00 0.00 O+0 HETATM 28 C UNK 0 4.064 1.547 3.130 0.00 0.00 C+0 HETATM 29 C UNK 0 3.965 2.038 1.852 0.00 0.00 C+0 HETATM 30 C UNK 0 4.732 3.276 1.472 0.00 0.00 C+0 HETATM 31 O UNK 0 3.203 1.414 0.993 0.00 0.00 O+0 HETATM 32 C UNK 0 2.533 0.330 1.328 0.00 0.00 C+0 HETATM 33 C UNK 0 1.735 -0.305 0.391 0.00 0.00 C+0 HETATM 34 C UNK 0 1.022 -1.441 0.712 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.751 -0.444 -1.860 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.611 -0.120 -0.833 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.612 0.832 -0.966 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.418 1.117 0.041 0.00 0.00 O+0 HETATM 39 H UNK 0 -5.132 1.630 1.908 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.358 2.347 0.774 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.098 3.355 1.497 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.308 3.408 -1.355 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.513 3.733 -3.755 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.691 1.876 -5.283 0.00 0.00 H+0 HETATM 45 H UNK 0 0.499 0.276 -6.117 0.00 0.00 H+0 HETATM 46 H UNK 0 1.618 -1.354 -4.659 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.994 -4.613 1.528 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.086 -4.478 3.788 0.00 0.00 H+0 HETATM 49 H UNK 0 2.312 -1.779 5.001 0.00 0.00 H+0 HETATM 50 H UNK 0 4.079 0.387 5.536 0.00 0.00 H+0 HETATM 51 H UNK 0 4.704 2.067 3.860 0.00 0.00 H+0 HETATM 52 H UNK 0 4.151 3.927 0.814 0.00 0.00 H+0 HETATM 53 H UNK 0 4.950 3.861 2.405 0.00 0.00 H+0 HETATM 54 H UNK 0 5.733 2.999 1.076 0.00 0.00 H+0 HETATM 55 H UNK 0 1.666 0.097 -0.620 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.525 -0.611 0.126 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 1 3 38 CONECT 3 2 4 42 CONECT 4 3 5 6 CONECT 5 4 43 CONECT 6 4 7 37 CONECT 7 6 8 9 CONECT 8 7 44 CONECT 9 7 10 35 CONECT 10 9 11 12 CONECT 11 10 45 CONECT 12 10 13 46 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 35 CONECT 16 15 17 34 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 47 CONECT 20 19 21 22 CONECT 21 20 48 CONECT 22 20 23 34 CONECT 23 22 24 25 CONECT 24 23 49 CONECT 25 23 26 32 CONECT 26 25 27 28 CONECT 27 26 50 CONECT 28 26 29 51 CONECT 29 28 30 31 CONECT 30 29 52 53 54 CONECT 31 29 32 CONECT 32 31 33 25 CONECT 33 32 34 55 CONECT 34 33 16 22 CONECT 35 15 36 9 CONECT 36 35 37 56 CONECT 37 36 38 6 CONECT 38 37 2 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 5 CONECT 44 8 CONECT 45 11 CONECT 46 12 CONECT 47 19 CONECT 48 21 CONECT 49 24 CONECT 50 27 CONECT 51 28 CONECT 52 30 CONECT 53 30 CONECT 54 30 CONECT 55 33 CONECT 56 36 MASTER 0 0 0 0 0 0 0 0 56 0 122 0 END SMILES for NP0004828 (Ustilaginoidin A)[H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C12)C([H])([H])[H])C1=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C2C(O[H])=C([H])C1=O)C([H])([H])[H] INCHI for NP0004828 (Ustilaginoidin A)InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3 3D Structure for NP0004828 (Ustilaginoidin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H18O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.4420 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.09000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 4,5,6-trihydroxy-2-methyl-9-{4,5,6-trihydroxy-2-methyl-8-oxo-8H-cyclohexa[g]chromen-9-yl}-8H-cyclohexa[g]chromen-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 4,5,6-trihydroxy-2-methyl-9-{4,5,6-trihydroxy-2-methyl-8-oxocyclohexa[g]chromen-9-yl}cyclohexa[g]chromen-8-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=CC(O)=C2C(O)=C3C(O)=CC(=O)C(=C3C=C2O1)C1=C2C=C3OC(C)=CC(O)=C3C(O)=C2C(O)=CC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,29-30,33-36H,1-2H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JBUCAUPBQQHNRS-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78434917 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 363218 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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