Showing NP-Card for 1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate (NP0238959)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-09-06 22:26:45 UTC | |||||||||||||||
Updated at | 2022-09-06 22:26:45 UTC | |||||||||||||||
NP-MRD ID | NP0238959 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate | |||||||||||||||
Description | 1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate is found in Cytospora eugeniae. | |||||||||||||||
Structure | MOL for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)Mrv1652309072200262D 45 50 0 0 0 0 999 V2000 4.6715 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -0.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -0.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7620 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 -1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 2.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 2.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3055 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1721 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -1.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.1003 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 5 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 M END 3D MOL for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)RDKit 3D 75 80 0 0 0 0 0 0 0 0999 V2000 0.8637 4.6763 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 3.5799 0.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 2.9316 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 3.4178 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 1.7594 -1.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2774 2.1510 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 2.0525 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 1.5798 -0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0530 1.2367 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 0.3766 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -0.7473 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.6563 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -2.7639 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 -1.4331 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -0.2925 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 0.6156 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -0.0279 -0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.7370 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6953 0.1210 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 1.2568 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -0.2793 0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7611 0.5248 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 -1.9948 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -2.2837 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -3.4660 1.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -2.8982 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -3.5642 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6838 -2.9579 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -2.3047 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -0.9429 -1.7175 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5214 0.0395 -1.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 2.6557 -0.7970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1013 3.7106 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 2.1222 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.9278 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 0.7007 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 0.2457 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 1.1689 1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5573 -1.0792 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 -1.9635 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -3.4038 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -1.4928 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 -0.1654 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 0.3064 -1.5389 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1274 -0.6004 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 4.6616 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 5.6486 1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 4.6119 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 1.4266 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 2.5808 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 2.4297 -2.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.6986 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 2.1822 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -0.9748 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -3.5018 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 1.3314 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 1.0284 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 -0.0585 2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6293 -4.3382 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6439 -2.5454 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -4.0507 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 -2.2116 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -3.0108 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 -0.7520 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 -0.0710 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 3.0444 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.7062 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 0.9615 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4244 -1.4557 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0966 -3.5927 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2996 -3.7387 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 -3.9752 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1467 -2.2670 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.6214 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 -1.4913 -1.2489 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 3 5 1 0 5 6 1 0 6 7 2 0 8 7 1 6 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 24 1 0 24 25 1 0 24 23 2 0 23 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 18 1 0 18 17 1 0 17 15 1 0 15 16 2 0 18 19 1 1 19 20 2 0 19 21 1 0 21 22 1 0 8 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 16 5 1 0 43 36 1 0 44 8 1 0 16 10 1 0 15 14 1 0 18 23 1 0 1 46 1 0 1 47 1 0 1 48 1 0 5 49 1 6 6 50 1 0 7 51 1 0 9 52 1 0 9 53 1 0 11 54 1 0 13 55 1 0 25 59 1 0 28 60 1 0 28 61 1 0 29 62 1 0 29 63 1 0 30 64 1 6 31 65 1 0 22 56 1 0 22 57 1 0 22 58 1 0 32 66 1 6 33 67 1 0 38 68 1 0 39 69 1 0 41 70 1 0 41 71 1 0 41 72 1 0 42 73 1 0 44 74 1 6 45 75 1 0 M END 3D SDF for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)Mrv1652309072200262D 45 50 0 0 0 0 999 V2000 4.6715 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 -1.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9956 -0.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -1.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 -1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 0.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 1.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 2.5031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3518 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -0.1705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7620 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2668 -1.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8567 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 2.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 1.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8007 2.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3055 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1721 -0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -1.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3459 -1.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -1.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -1.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 1.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 1.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.1003 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 5 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 18 30 1 0 0 0 0 30 31 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 36 43 1 0 0 0 0 43 44 1 0 0 0 0 8 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > <DATABASE_ID> NP0238959 > <DATABASE_NAME> NP-MRD > <SMILES> COC(=O)C1C=CC2(CC3=CC(O)=C4C(O)=C5C(=O)CCC(O)C5(OC4=C13)C(=O)OC)C(O)C(=O)C1=C(O)C=C(C)C=C1C2O > <INCHI_IDENTIFIER> InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3 > <INCHI_KEY> VNIZAJZTVLZYGC-UHFFFAOYSA-N > <FORMULA> C32H30O13 > <MOLECULAR_WEIGHT> 622.579 > <EXACT_MASS> 622.168641026 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 61.80235450583338 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3',18'-dimethyl 1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-3,4-dihydro-1H-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate > <JCHEM_LOGP> 1.4368370736666662 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.534144838781561 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.137700323237071 > <JCHEM_PKA_STRONGEST_BASIC> -3.3951331265768356 > <JCHEM_POLAR_SURFACE_AREA> 217.34999999999997 > <JCHEM_REFRACTIVITY> 155.9152 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3',18'-dimethyl 1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-1,3-dihydro-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)PDB for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 8.720 -4.501 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 10.004 -3.650 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 9.908 -2.113 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 11.192 -1.262 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 8.530 -1.427 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.313 -2.371 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.816 -2.009 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.166 -0.613 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.852 0.766 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.358 1.089 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.607 2.609 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.048 3.153 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 9.297 4.672 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 10.239 2.177 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.990 0.657 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 8.549 0.113 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.182 -0.318 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 12.622 0.226 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.373 -1.294 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 13.565 -2.269 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 10.933 -1.838 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 10.683 -3.358 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.871 1.746 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.680 2.721 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 11.929 4.241 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 14.312 2.290 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 14.561 3.809 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 15.504 1.314 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 15.255 -0.206 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.814 -0.750 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 14.506 -2.126 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 4.379 -1.937 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 5.132 -3.280 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 2.839 -1.917 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 2.052 -3.241 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 2.086 -0.573 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.547 -0.554 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.241 -1.877 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.206 0.790 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.581 2.113 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.172 3.457 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 2.121 2.094 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.874 0.750 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.413 0.730 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 5.201 2.054 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 16 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 32 44 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 24 CONECT 15 14 16 17 CONECT 16 15 10 5 CONECT 17 15 18 CONECT 18 17 19 23 30 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 CONECT 23 18 24 26 CONECT 24 23 14 25 CONECT 25 24 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 18 31 CONECT 31 30 CONECT 32 8 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 43 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 36 44 CONECT 44 43 8 45 CONECT 45 44 MASTER 0 0 0 0 0 0 0 0 45 0 100 0 END 3D PDB for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)SMILES for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)COC(=O)C1C=CC2(CC3=CC(O)=C4C(O)=C5C(=O)CCC(O)C5(OC4=C13)C(=O)OC)C(O)C(=O)C1=C(O)C=C(C)C=C1C2O INCHI for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3 Structure for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate)3D Structure for NP0238959 (1,12a-dimethyl 1',3',5',7,8,12-hexahydroxy-7'-methyl-4',9-dioxo-1',3',5,10,11,12-hexahydro-1h-spiro[cyclohepta[c]xanthene-4,2'-naphthalene]-1,12a-dicarboxylate) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C32H30O13 | |||||||||||||||
Average Mass | 622.5790 Da | |||||||||||||||
Monoisotopic Mass | 622.16864 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | COC(=O)C1C=CC2(CC3=CC(O)=C4C(O)=C5C(=O)CCC(O)C5(OC4=C13)C(=O)OC)C(O)C(=O)C1=C(O)C=C(C)C=C1C2O | |||||||||||||||
InChI Identifier | InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3 | |||||||||||||||
InChI Key | VNIZAJZTVLZYGC-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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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 | |||||||||||||||
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General References |
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