Showing NP-Card for Melleolide R (NP0014230)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:27:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014230 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melleolide R | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melleolide R is found in Armillaria mellea. It was first documented in 2015 (PMID: 26035099). Based on a literature review very few articles have been published on [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014230 (Melleolide R)Mrv1652306242119543D 65 68 0 0 0 0 999 V2000 7.9235 2.4656 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 1.3105 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 0.8501 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 1.5256 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 1.1044 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.8428 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.0200 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.5411 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.1072 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.6333 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.2785 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8210 -1.7566 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1847 -0.5161 -1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0528 -0.7386 -2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -0.3609 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2155 0.7996 -1.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 1.5700 -0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3225 2.9798 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.7922 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.4625 0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0008 -0.0590 0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9737 -0.4782 1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2897 0.6846 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -1.3926 2.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1498 -2.5619 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1650 -2.9595 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.6160 1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0211 -1.6691 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -0.6955 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -1.9258 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.2742 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.1437 2.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 2.5138 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 2.3478 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 3.3922 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.4096 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.8001 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.5991 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -3.3446 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -2.5531 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 0.3990 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.0816 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.2717 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.4767 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.4838 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 3.7004 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 3.3340 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 3.0471 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 0.8680 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 -0.2656 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.2484 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.8197 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.9806 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -0.4689 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.3822 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.3825 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2439 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.3638 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.2840 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -3.4072 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -3.8540 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -1.5792 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.6786 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -2.3863 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.7298 1.5750 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 3 1 0 0 0 0 27 12 1 0 0 0 0 21 15 1 0 0 0 0 27 22 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 6 0 0 0 13 41 1 1 0 0 0 14 42 1 0 0 0 0 15 43 1 6 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 1 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 1 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END 3D MOL for NP0014230 (Melleolide R)RDKit 3D 65 68 0 0 0 0 0 0 0 0999 V2000 7.9235 2.4656 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 1.3105 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 0.8501 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 1.5256 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 1.1044 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.8428 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.0200 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.5411 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.1072 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.6333 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.2785 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -1.7566 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1847 -0.5161 -1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0528 -0.7386 -2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -0.3609 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2155 0.7996 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 1.5700 -0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3225 2.9798 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.7922 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.4625 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -0.0590 0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9737 -0.4782 1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2897 0.6846 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -1.3926 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -2.5619 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1650 -2.9595 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.6160 1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0211 -1.6691 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -0.6955 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -1.9258 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.2742 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.1437 2.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 2.5138 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 2.3478 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 3.3922 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.4096 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.8001 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.5991 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -3.3446 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -2.5531 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 0.3990 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.0816 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.2717 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.4767 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.4838 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 3.7004 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 3.3340 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 3.0471 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 0.8680 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 -0.2656 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.2484 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.8197 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.9806 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -0.4689 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.3822 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.3825 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2439 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.3638 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.2840 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -3.4072 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -3.8540 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -1.5792 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.6786 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -2.3863 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.7298 1.5750 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 5 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 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 7 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 3 1 0 27 12 1 0 21 15 1 0 27 22 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 6 37 1 0 11 38 1 0 11 39 1 0 12 40 1 6 13 41 1 1 14 42 1 0 15 43 1 6 16 44 1 0 16 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 1 23 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 1 26 61 1 0 28 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 M END 3D SDF for NP0014230 (Melleolide R)Mrv1652306242119543D 65 68 0 0 0 0 999 V2000 7.9235 2.4656 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 1.3105 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 0.8501 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 1.5256 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 1.1044 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.8428 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.0200 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.5411 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.1072 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.6333 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.2785 -0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8210 -1.7566 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1847 -0.5161 -1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0528 -0.7386 -2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -0.3609 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2155 0.7996 -1.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0919 1.5700 -0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3225 2.9798 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.7922 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.4625 0.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0008 -0.0590 0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9737 -0.4782 1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2897 0.6846 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -1.3926 2.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1498 -2.5619 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1650 -2.9595 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.6160 1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0211 -1.6691 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -0.6955 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -1.9258 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.2742 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.1437 2.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 2.5138 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 2.3478 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 3.3922 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.4096 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.8001 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.5991 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -3.3446 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -2.5531 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 0.3990 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.0816 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.2717 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.4767 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.4838 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 3.7004 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 3.3340 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 3.0471 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 0.8680 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 -0.2656 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.2484 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.8197 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.9806 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -0.4689 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.3822 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.3825 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2439 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.3638 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.2840 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -3.4072 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -3.8540 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -1.5792 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.6786 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -2.3863 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.7298 1.5750 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 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 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 6 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 1 0 0 0 7 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 3 1 0 0 0 0 27 12 1 0 0 0 0 21 15 1 0 0 0 0 27 22 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 36 1 0 0 0 0 6 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 6 0 0 0 13 41 1 1 0 0 0 14 42 1 0 0 0 0 15 43 1 6 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 1 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 1 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > <DATABASE_ID> NP0014230 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C(=O)OC([H])([H])[C@]2([H])[C@@]([H])(O[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23O[H])C(=C(Cl)C(OC([H])([H])[H])=C1[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 > <INCHI_KEY> QDXBMSKCOMLNLC-DRCOUIQZSA-N > <FORMULA> C24H33ClO7 > <MOLECULAR_WEIGHT> 468.97 > <EXACT_MASS> 468.1914811 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 49.10721551114388 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate > <ALOGPS_LOGP> 2.69 > <JCHEM_LOGP> 3.709209816999999 > <ALOGPS_LOGS> -3.82 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.150441698666814 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.331055116573726 > <JCHEM_PKA_STRONGEST_BASIC> -3.0110289564792483 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 118.83069999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.08e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014230 (Melleolide R)RDKit 3D 65 68 0 0 0 0 0 0 0 0999 V2000 7.9235 2.4656 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3262 1.3105 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 0.8501 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 1.5256 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 1.1044 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.8428 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -0.0200 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -0.5411 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.1072 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.6333 -0.4793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -2.2785 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -1.7566 -0.4322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1847 -0.5161 -1.1644 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0528 -0.7386 -2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 -0.3609 -0.9677 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2155 0.7996 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 1.5700 -0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3225 2.9798 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.7922 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 1.4625 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0008 -0.0590 0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9737 -0.4782 1.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2897 0.6846 2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -1.3926 2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -2.5619 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1650 -2.9595 0.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -1.6160 1.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0211 -1.6691 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -0.6955 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 -1.9258 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4936 -0.2742 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3370 -1.1437 2.2133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0048 2.5138 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8828 2.3478 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 3.3922 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 2.4096 -0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 1.8001 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -2.5991 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5856 -3.3446 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 -2.5531 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 0.3990 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.0816 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.2717 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 0.4767 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 1.4838 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 3.7004 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 3.3340 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 3.0471 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 0.8680 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 -0.2656 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.2484 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.8197 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.9806 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -0.4689 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 0.3822 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 1.3825 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2439 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.3638 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.2840 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 -3.4072 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -3.8540 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -1.5792 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -2.6786 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 -2.3863 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.7298 1.5750 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 5 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 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 6 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 7 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 3 1 0 27 12 1 0 21 15 1 0 27 22 1 0 1 33 1 0 1 34 1 0 1 35 1 0 4 36 1 0 6 37 1 0 11 38 1 0 11 39 1 0 12 40 1 6 13 41 1 1 14 42 1 0 15 43 1 6 16 44 1 0 16 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 21 54 1 1 23 55 1 0 23 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 1 26 61 1 0 28 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 M END PDB for NP0014230 (Melleolide R)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 7.923 2.466 0.344 0.00 0.00 C+0 HETATM 2 O UNK 0 7.326 1.311 0.884 0.00 0.00 O+0 HETATM 3 C UNK 0 6.076 0.850 0.431 0.00 0.00 C+0 HETATM 4 C UNK 0 5.417 1.526 -0.550 0.00 0.00 C+0 HETATM 5 C UNK 0 4.151 1.104 -1.044 0.00 0.00 C+0 HETATM 6 O UNK 0 3.582 1.843 -2.016 0.00 0.00 O+0 HETATM 7 C UNK 0 3.567 -0.020 -0.521 0.00 0.00 C+0 HETATM 8 C UNK 0 2.257 -0.541 -0.979 0.00 0.00 C+0 HETATM 9 O UNK 0 1.695 0.107 -1.890 0.00 0.00 O+0 HETATM 10 O UNK 0 1.674 -1.633 -0.479 0.00 0.00 O+0 HETATM 11 C UNK 0 0.526 -2.279 -0.716 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.821 -1.757 -0.432 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.185 -0.516 -1.164 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.053 -0.739 -2.555 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.708 -0.361 -0.968 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.216 0.800 -1.807 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.092 1.570 -0.814 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.322 2.980 -1.228 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.372 0.792 -0.579 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.204 1.462 0.434 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.001 -0.059 0.453 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.974 -0.478 1.429 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.290 0.685 2.111 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.611 -1.393 2.488 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.150 -2.562 1.606 0.00 0.00 C+0 HETATM 26 O UNK 0 -3.165 -2.959 0.777 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.116 -1.616 1.043 0.00 0.00 C+0 HETATM 28 O UNK 0 0.021 -1.669 1.833 0.00 0.00 O+0 HETATM 29 C UNK 0 4.247 -0.696 0.473 0.00 0.00 C+0 HETATM 30 C UNK 0 3.660 -1.926 1.064 0.00 0.00 C+0 HETATM 31 C UNK 0 5.494 -0.274 0.955 0.00 0.00 C+0 HETATM 32 Cl UNK 0 6.337 -1.144 2.213 0.00 0.00 Cl+0 HETATM 33 H UNK 0 9.005 2.514 0.586 0.00 0.00 H+0 HETATM 34 H UNK 0 7.883 2.348 -0.769 0.00 0.00 H+0 HETATM 35 H UNK 0 7.406 3.392 0.611 0.00 0.00 H+0 HETATM 36 H UNK 0 5.857 2.410 -0.974 0.00 0.00 H+0 HETATM 37 H UNK 0 2.782 1.800 -2.508 0.00 0.00 H+0 HETATM 38 H UNK 0 0.539 -2.599 -1.841 0.00 0.00 H+0 HETATM 39 H UNK 0 0.586 -3.345 -0.257 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.542 -2.553 -0.855 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.675 0.399 -0.897 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.266 0.082 -3.046 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.159 -1.272 -1.383 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.778 0.477 -2.691 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.363 1.484 -2.049 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.318 3.700 -0.365 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.666 3.334 -2.046 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.375 3.047 -1.632 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.617 0.868 0.491 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.272 -0.266 -0.931 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.196 1.248 -1.166 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.725 1.820 1.327 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.261 1.981 0.207 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.029 -0.469 0.680 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.690 0.382 2.973 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.074 1.383 2.442 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.637 1.244 1.415 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.107 -1.364 3.458 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.694 -1.284 2.571 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.752 -3.407 2.188 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.074 -3.854 0.392 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.163 -1.579 2.780 0.00 0.00 H+0 HETATM 63 H UNK 0 3.570 -2.679 0.256 0.00 0.00 H+0 HETATM 64 H UNK 0 4.415 -2.386 1.778 0.00 0.00 H+0 HETATM 65 H UNK 0 2.715 -1.730 1.575 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 1 3 CONECT 3 2 4 31 CONECT 4 3 5 36 CONECT 5 4 6 7 CONECT 6 5 37 CONECT 7 5 8 29 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 38 39 CONECT 12 11 13 27 40 CONECT 13 12 14 15 41 CONECT 14 13 42 CONECT 15 13 16 21 43 CONECT 16 15 17 44 45 CONECT 17 16 18 19 20 CONECT 18 17 46 47 48 CONECT 19 17 49 50 51 CONECT 20 17 21 52 53 CONECT 21 20 22 15 54 CONECT 22 21 23 24 27 CONECT 23 22 55 56 57 CONECT 24 22 25 58 59 CONECT 25 24 26 27 60 CONECT 26 25 61 CONECT 27 25 28 12 22 CONECT 28 27 62 CONECT 29 7 30 31 CONECT 30 29 63 64 65 CONECT 31 29 32 3 CONECT 32 31 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 4 CONECT 37 6 CONECT 38 11 CONECT 39 11 CONECT 40 12 CONECT 41 13 CONECT 42 14 CONECT 43 15 CONECT 44 16 CONECT 45 16 CONECT 46 18 CONECT 47 18 CONECT 48 18 CONECT 49 19 CONECT 50 19 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 23 CONECT 56 23 CONECT 57 23 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 28 CONECT 63 30 CONECT 64 30 CONECT 65 30 MASTER 0 0 0 0 0 0 0 0 65 0 136 0 END SMILES for NP0014230 (Melleolide R)[H]OC1=C(C(=O)OC([H])([H])[C@]2([H])[C@@]([H])(O[H])[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]23O[H])C(=C(Cl)C(OC([H])([H])[H])=C1[H])C([H])([H])[H] INCHI for NP0014230 (Melleolide R)InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 3D Structure for NP0014230 (Melleolide R) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C24H33ClO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.9700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.19148 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,2aR,3R,4S,4aR,7aS,7bR)-2,2a,4-trihydroxy-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(Cl)C(C)=C(C(=O)OC[C@@H]2[C@@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)C(O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H33ClO7/c1-11-18(15(26)6-16(31-5)19(11)25)21(29)32-10-14-20(28)12-7-22(2,3)8-13(12)23(4)9-17(27)24(14,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QDXBMSKCOMLNLC-DRCOUIQZSA-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 | NPA001291 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78440742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 88900350 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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