Showing NP-Card for 29-N-demethylparaherquamide K (NP0014857)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:54:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 29-N-demethylparaherquamide K | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 29-N-demethylparaherquamide K is found in Aspergillus duricaulis. It was first documented in 2015 (PMID: 26517152). Based on a literature review very few articles have been published on CHEMBL3740785. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014857 (29-N-demethylparaherquamide K)Mrv1652306242120073D 65 71 0 0 0 0 999 V2000 -7.3445 -0.8128 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 -0.0684 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 1.0065 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2814 0.4583 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1303 1.3911 0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 0.8203 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6099 1.0833 0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 2.4801 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.0805 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 0.1150 -0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 -1.0878 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.6559 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -1.3996 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0692 -0.7282 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -0.9036 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -1.6745 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.7998 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.0014 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 0.2854 -2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.6000 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.9638 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.6133 -1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 0.0733 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.2665 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -0.8568 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -1.0788 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.7354 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -0.1647 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 0.2074 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.0042 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -0.6069 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4979 0.3616 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.9177 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.9476 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 -1.8944 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -0.3929 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.7453 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 0.4806 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 1.1012 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.9887 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.4233 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 1.4100 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.2946 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.4824 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.8063 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.2221 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.1979 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.9502 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.1956 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -1.9088 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.4878 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -2.3913 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.6531 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -1.3747 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.9593 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -1.1459 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.5322 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.6686 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 0.2940 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 1.0919 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 -0.1757 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.9861 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -2.0579 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -2.7742 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.8562 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 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 2 0 0 0 0 12 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 15 2 1 0 0 0 0 28 23 1 0 0 0 0 14 4 1 0 0 0 0 34 27 1 0 0 0 0 4 18 1 6 0 0 0 12 6 1 0 0 0 0 24 10 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 1 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 17 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END 3D MOL for NP0014857 (29-N-demethylparaherquamide K)RDKit 3D 65 71 0 0 0 0 0 0 0 0999 V2000 -7.3445 -0.8128 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 -0.0684 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 1.0065 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 0.4583 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1303 1.3911 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.8203 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6099 1.0833 0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 2.4801 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.0805 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 0.1150 -0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 -1.0878 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -0.6559 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -1.3996 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -0.7282 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -0.9036 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -1.6745 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.7998 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.0014 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 0.2854 -2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.6000 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.9638 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.6133 -1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 0.0733 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.2665 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -0.8568 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -1.0788 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.7354 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -0.1647 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 0.2074 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.0042 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -0.6069 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4979 0.3616 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.9177 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.9476 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 -1.8944 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -0.3929 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.7453 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 0.4806 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 1.1012 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.9887 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.4233 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 1.4100 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.2946 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.4824 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.8063 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.2221 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.1979 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.9502 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.1956 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -1.9088 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.4878 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -2.3913 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.6531 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -1.3747 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.9593 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -1.1459 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.5322 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.6686 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 0.2940 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 1.0919 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 -0.1757 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.9861 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -2.0579 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -2.7742 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.8562 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 7 10 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 12 17 1 6 17 18 1 0 18 19 2 0 10 20 1 6 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 1 31 33 1 0 31 34 1 0 15 2 1 0 28 23 1 0 14 4 1 0 34 27 1 0 4 18 1 6 12 6 1 0 24 10 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 3 39 1 0 3 40 1 0 5 41 1 0 5 42 1 0 6 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 9 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 17 54 1 0 22 55 1 0 25 56 1 0 26 57 1 0 29 58 1 0 30 59 1 0 32 60 1 0 32 61 1 0 32 62 1 0 33 63 1 0 33 64 1 0 33 65 1 0 M END 3D SDF for NP0014857 (29-N-demethylparaherquamide K)Mrv1652306242120073D 65 71 0 0 0 0 999 V2000 -7.3445 -0.8128 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 -0.0684 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 1.0065 0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2814 0.4583 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1303 1.3911 0.2475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9234 0.8203 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6099 1.0833 0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 2.4801 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.0805 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 0.1150 -0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 -1.0878 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0393 -0.6559 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -1.3996 0.4635 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0692 -0.7282 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -0.9036 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -1.6745 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.7998 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.0014 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 0.2854 -2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.6000 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.9638 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.6133 -1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 0.0733 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.2665 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -0.8568 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -1.0788 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.7354 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -0.1647 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 0.2074 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.0042 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -0.6069 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4979 0.3616 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.9177 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.9476 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 -1.8944 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -0.3929 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.7453 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 0.4806 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 1.1012 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.9887 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.4233 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 1.4100 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.2946 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.4824 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.8063 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.2221 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.1979 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.9502 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.1956 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -1.9088 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.4878 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -2.3913 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.6531 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -1.3747 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.9593 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -1.1459 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.5322 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.6686 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 0.2940 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 1.0919 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 -0.1757 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.9861 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -2.0579 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -2.7742 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.8562 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 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 2 0 0 0 0 12 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 6 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 15 2 1 0 0 0 0 28 23 1 0 0 0 0 14 4 1 0 0 0 0 34 27 1 0 0 0 0 4 18 1 6 0 0 0 12 6 1 0 0 0 0 24 10 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 38 1 1 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 6 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 17 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > <DATABASE_ID> NP0014857 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H31N3O4/c1-14-10-26-11-18-24(4,5)27(12-25(18,29-21(26)32)13-30(26)20(14)31)16-6-7-17-15(19(16)28-22(27)33)8-9-23(2,3)34-17/h6-9,14,18H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,18+,25-,26+,27-/m1/s1 > <INCHI_KEY> QGPWJMZTCLHZLO-JGGMKHMHSA-N > <FORMULA> C27H31N3O4 > <MOLECULAR_WEIGHT> 461.562 > <EXACT_MASS> 461.23145649 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 50.93783491389384 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1'R,3R,3'S,7'S,11'R)-4',4',7,7,11'-pentamethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,10',13'-trione > <ALOGPS_LOGP> 3.01 > <JCHEM_LOGP> 2.2293780933333323 > <ALOGPS_LOGS> -3.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.691931496347738 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.901543102247388 > <JCHEM_PKA_STRONGEST_BASIC> -0.6386525255608998 > <JCHEM_POLAR_SURFACE_AREA> 87.74000000000001 > <JCHEM_REFRACTIVITY> 127.78869999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.65e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,3R,3'S,7'S,11'R)-4',4',7,7,11'-pentamethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,10',13'-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014857 (29-N-demethylparaherquamide K)RDKit 3D 65 71 0 0 0 0 0 0 0 0999 V2000 -7.3445 -0.8128 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 -0.0684 0.9191 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 1.0065 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 0.4583 -0.1673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1303 1.3911 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 0.8203 -0.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6099 1.0833 0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 2.4801 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 1.0805 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 0.1150 -0.5433 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6525 -1.0878 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -0.6559 -0.6000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -1.3996 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -0.7282 0.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 -0.9036 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -1.6745 2.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -0.7998 -1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -0.0014 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 0.2854 -2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.6000 -1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 0.9638 -2.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 0.6133 -1.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 0.0733 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -0.2665 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -0.8568 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -1.0788 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.7354 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -0.1647 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 0.2074 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 0.0042 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -0.6069 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4979 0.3616 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -1.9177 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -0.9476 1.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 -1.8944 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3472 -0.3929 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1171 -0.7453 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 0.4806 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 1.1012 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6383 1.9887 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.4233 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 1.4100 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.2946 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 2.4824 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 2.8063 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.2221 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.1979 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.9502 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 1.1956 1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -1.9088 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.4878 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -2.3913 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -1.6531 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -1.3747 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 0.9593 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -1.1459 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -1.5322 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 0.6686 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9817 0.2940 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 1.0919 0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3284 -0.1757 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9103 0.9861 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9247 -2.0579 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 -2.7742 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -1.8562 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 7 10 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 12 17 1 6 17 18 1 0 18 19 2 0 10 20 1 6 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 1 31 33 1 0 31 34 1 0 15 2 1 0 28 23 1 0 14 4 1 0 34 27 1 0 4 18 1 6 12 6 1 0 24 10 1 0 1 35 1 0 1 36 1 0 1 37 1 0 2 38 1 1 3 39 1 0 3 40 1 0 5 41 1 0 5 42 1 0 6 43 1 6 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 9 49 1 0 11 50 1 0 11 51 1 0 13 52 1 0 13 53 1 0 17 54 1 0 22 55 1 0 25 56 1 0 26 57 1 0 29 58 1 0 30 59 1 0 32 60 1 0 32 61 1 0 32 62 1 0 33 63 1 0 33 64 1 0 33 65 1 0 M END PDB for NP0014857 (29-N-demethylparaherquamide K)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 -7.345 -0.813 0.099 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.335 -0.068 0.919 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.617 1.006 0.115 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.281 0.458 -0.167 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.130 1.391 0.248 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.923 0.820 -0.401 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.610 1.083 0.195 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.165 2.480 -0.302 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.487 1.081 1.664 0.00 0.00 C+0 HETATM 10 C UNK 0 0.274 0.115 -0.543 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.653 -1.088 -0.801 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.039 -0.656 -0.600 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.797 -1.400 0.464 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.069 -0.728 0.641 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.236 -0.904 1.421 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.322 -1.675 2.415 0.00 0.00 O+0 HETATM 17 N UNK 0 -2.918 -0.800 -1.781 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.102 -0.001 -1.595 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.900 0.285 -2.504 0.00 0.00 O+0 HETATM 20 C UNK 0 0.662 0.600 -1.865 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.076 0.964 -2.839 0.00 0.00 O+0 HETATM 22 N UNK 0 2.071 0.613 -1.925 0.00 0.00 N+0 HETATM 23 C UNK 0 2.546 0.073 -0.697 0.00 0.00 C+0 HETATM 24 C UNK 0 1.498 -0.267 0.114 0.00 0.00 C+0 HETATM 25 C UNK 0 1.793 -0.857 1.356 0.00 0.00 C+0 HETATM 26 C UNK 0 3.093 -1.079 1.735 0.00 0.00 C+0 HETATM 27 C UNK 0 4.147 -0.735 0.921 0.00 0.00 C+0 HETATM 28 C UNK 0 3.873 -0.165 -0.284 0.00 0.00 C+0 HETATM 29 C UNK 0 4.955 0.207 -1.162 0.00 0.00 C+0 HETATM 30 C UNK 0 6.198 0.004 -0.817 0.00 0.00 C+0 HETATM 31 C UNK 0 6.564 -0.607 0.468 0.00 0.00 C+0 HETATM 32 C UNK 0 7.498 0.362 1.168 0.00 0.00 C+0 HETATM 33 C UNK 0 7.332 -1.918 0.243 0.00 0.00 C+0 HETATM 34 O UNK 0 5.469 -0.948 1.279 0.00 0.00 O+0 HETATM 35 H UNK 0 -7.397 -1.894 0.352 0.00 0.00 H+0 HETATM 36 H UNK 0 -8.347 -0.393 0.272 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.117 -0.745 -0.996 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.866 0.481 1.751 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.178 1.101 -0.860 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.638 1.989 0.607 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.336 2.423 -0.103 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.125 1.410 1.335 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.909 1.295 -1.434 0.00 0.00 H+0 HETATM 44 H UNK 0 0.928 2.482 -0.505 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.765 2.806 -1.157 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.328 3.222 0.518 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.983 0.198 2.108 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.979 1.950 2.163 0.00 0.00 H+0 HETATM 49 H UNK 0 0.585 1.196 1.969 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.324 -1.909 -0.113 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.526 -1.488 -1.820 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.073 -2.391 -0.011 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.263 -1.653 1.364 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.706 -1.375 -2.589 0.00 0.00 H+0 HETATM 55 H UNK 0 2.675 0.959 -2.732 0.00 0.00 H+0 HETATM 56 H UNK 0 0.970 -1.146 2.019 0.00 0.00 H+0 HETATM 57 H UNK 0 3.333 -1.532 2.689 0.00 0.00 H+0 HETATM 58 H UNK 0 4.707 0.669 -2.133 0.00 0.00 H+0 HETATM 59 H UNK 0 6.982 0.294 -1.496 0.00 0.00 H+0 HETATM 60 H UNK 0 7.953 1.092 0.465 0.00 0.00 H+0 HETATM 61 H UNK 0 8.328 -0.176 1.661 0.00 0.00 H+0 HETATM 62 H UNK 0 6.910 0.986 1.894 0.00 0.00 H+0 HETATM 63 H UNK 0 7.925 -2.058 1.188 0.00 0.00 H+0 HETATM 64 H UNK 0 6.627 -2.774 0.182 0.00 0.00 H+0 HETATM 65 H UNK 0 7.971 -1.856 -0.648 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 15 38 CONECT 3 2 4 39 40 CONECT 4 3 5 14 18 CONECT 5 4 6 41 42 CONECT 6 5 7 12 43 CONECT 7 6 8 9 10 CONECT 8 7 44 45 46 CONECT 9 7 47 48 49 CONECT 10 7 11 20 24 CONECT 11 10 12 50 51 CONECT 12 11 13 17 6 CONECT 13 12 14 52 53 CONECT 14 13 15 4 CONECT 15 14 16 2 CONECT 16 15 CONECT 17 12 18 54 CONECT 18 17 19 4 CONECT 19 18 CONECT 20 10 21 22 CONECT 21 20 CONECT 22 20 23 55 CONECT 23 22 24 28 CONECT 24 23 25 10 CONECT 25 24 26 56 CONECT 26 25 27 57 CONECT 27 26 28 34 CONECT 28 27 29 23 CONECT 29 28 30 58 CONECT 30 29 31 59 CONECT 31 30 32 33 34 CONECT 32 31 60 61 62 CONECT 33 31 63 64 65 CONECT 34 31 27 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 3 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 9 CONECT 50 11 CONECT 51 11 CONECT 52 13 CONECT 53 13 CONECT 54 17 CONECT 55 22 CONECT 56 25 CONECT 57 26 CONECT 58 29 CONECT 59 30 CONECT 60 32 CONECT 61 32 CONECT 62 32 CONECT 63 33 CONECT 64 33 CONECT 65 33 MASTER 0 0 0 0 0 0 0 0 65 0 142 0 END SMILES for NP0014857 (29-N-demethylparaherquamide K)[H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014857 (29-N-demethylparaherquamide K)InChI=1S/C27H31N3O4/c1-14-10-26-11-18-24(4,5)27(12-25(18,29-21(26)32)13-30(26)20(14)31)16-6-7-17-15(19(16)28-22(27)33)8-9-23(2,3)34-17/h6-9,14,18H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,18+,25-,26+,27-/m1/s1 3D Structure for NP0014857 (29-N-demethylparaherquamide K) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H31N3O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 461.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 461.23146 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,3R,3'S,7'S,11'R)-4',4',7,7,11'-pentamethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,10',13'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,3R,3'S,7'S,11'R)-4',4',7,7,11'-pentamethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,10',13'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1C[C@@]23C[C@@H]4[C@@](C[C@@]5(C(=O)NC6=C5C=CC5=C6C=CC(C)(C)O5)C4(C)C)(CN2C1=O)NC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H31N3O4/c1-14-10-26-11-18-24(4,5)27(12-25(18,29-21(26)32)13-30(26)20(14)31)16-6-7-17-15(19(16)28-22(27)33)8-9-23(2,3)34-17/h6-9,14,18H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,18+,25-,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QGPWJMZTCLHZLO-JGGMKHMHSA-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 | NPA004417 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58919004 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127037731 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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