Showing NP-Card for Talaroconvolutin C (NP0003334)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:33:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003334 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Talaroconvolutin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Talaroconvolutin C is found in Talaromyces convolutus. It was first documented in 2000 (PMID: 10869198). Based on a literature review very few articles have been published on 4-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-3-ethoxy-2-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-pyrrole-2,5-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003334 (Talaroconvolutin C)Mrv1652307012117083D 89 92 0 0 0 0 999 V2000 3.8453 -3.8719 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.8057 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0463 -1.6041 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.6271 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3008 -0.0502 -0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0291 -0.7449 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -1.1958 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -0.8894 0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5253 0.2487 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1276 1.3494 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.6920 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.3588 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2602 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4261 2.1305 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 3.6382 -1.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5830 4.7273 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.1338 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.9423 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.3917 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.5364 1.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2648 -3.3915 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -3.4108 1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2008 -4.5021 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5689 -5.0022 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -4.1215 -0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2069 -3.2914 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7788 -2.0744 0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2548 1.3825 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.2249 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.6446 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.6161 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7426 0.4680 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 0.9410 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8987 2.1260 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.9690 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0378 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 4.2969 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 5.3930 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 4.4630 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 3.3909 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.6623 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -3.8969 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -4.8631 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -2.5787 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.1264 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -0.9592 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.1695 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -1.3224 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.7682 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 3.2714 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 2.7095 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 3.2491 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.3101 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 1.7281 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.0627 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 2.6249 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 2.6124 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 3.8929 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.8549 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 5.5546 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 4.2937 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.1008 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 1.5803 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.4364 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.3889 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -1.5415 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -4.4468 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.1045 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -3.2422 3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -3.8653 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -2.7363 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -5.3917 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -5.7108 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.1221 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -5.4296 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -5.0506 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -3.4887 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -3.2048 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -3.9324 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.7690 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 2.3958 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.3024 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.0666 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.1365 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.9670 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 2.9354 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 5.7056 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 5.4702 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 3.5403 -1.2423 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 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 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 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 33 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 39 40 2 0 0 0 0 31 4 1 0 0 0 0 40 34 1 0 0 0 0 27 8 1 0 0 0 0 27 20 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 1 0 0 0 5 47 1 6 0 0 0 8 48 1 1 0 0 0 9 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 6 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 1 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 6 0 0 0 30 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 M END 3D MOL for NP0003334 (Talaroconvolutin C)RDKit 3D 89 92 0 0 0 0 0 0 0 0999 V2000 3.8453 -3.8719 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.8057 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -1.6041 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.6271 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3008 -0.0502 -0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0291 -0.7449 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -1.1958 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -0.8894 0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5253 0.2487 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1276 1.3494 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.6920 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.3588 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2602 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4261 2.1305 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 3.6382 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 4.7273 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.1338 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.9423 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.3917 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.5364 1.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2648 -3.3915 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -3.4108 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -4.5021 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5689 -5.0022 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -4.1215 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -3.2914 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -2.0744 0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2548 1.3825 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.2249 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.6446 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.6161 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7426 0.4680 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 0.9410 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 2.1260 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.9690 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0378 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 4.2969 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 5.3930 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 4.4630 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 3.3909 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.6623 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -3.8969 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -4.8631 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -2.5787 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.1264 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -0.9592 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.1695 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -1.3224 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.7682 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 3.2714 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 2.7095 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 3.2491 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.3101 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 1.7281 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.0627 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 2.6249 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 2.6124 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 3.8929 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.8549 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 5.5546 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 4.2937 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.1008 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 1.5803 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.4364 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.3889 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -1.5415 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -4.4468 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.1045 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -3.2422 3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -3.8653 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -2.7363 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -5.3917 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -5.7108 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.1221 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -5.4296 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -5.0506 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -3.4887 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -3.2048 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -3.9324 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.7690 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 2.3958 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.3024 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.0666 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.1365 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.9670 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 2.9354 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 5.7056 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 5.4702 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 3.5403 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 9 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 5 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 31 4 1 0 40 34 1 0 27 8 1 0 27 20 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 4 46 1 1 5 47 1 6 8 48 1 1 9 49 1 1 11 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 13 54 1 6 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 16 62 1 0 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 0 21 67 1 0 21 68 1 0 21 69 1 0 22 70 1 0 22 71 1 0 23 72 1 1 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 27 80 1 6 30 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 35 85 1 0 36 86 1 0 38 87 1 0 39 88 1 0 40 89 1 0 M END 3D SDF for NP0003334 (Talaroconvolutin C)Mrv1652307012117083D 89 92 0 0 0 0 999 V2000 3.8453 -3.8719 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.8057 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0463 -1.6041 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.6271 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3008 -0.0502 -0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0291 -0.7449 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -1.1958 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -0.8894 0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5253 0.2487 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1276 1.3494 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.6920 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.3588 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2602 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4261 2.1305 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 3.6382 -1.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5830 4.7273 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.1338 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.9423 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.3917 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.5364 1.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2648 -3.3915 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -3.4108 1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2008 -4.5021 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5689 -5.0022 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -4.1215 -0.9403 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2069 -3.2914 -0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7788 -2.0744 0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2548 1.3825 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.2249 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.6446 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.6161 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7426 0.4680 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 0.9410 -0.6500 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8987 2.1260 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.9690 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0378 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 4.2969 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 5.3930 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 4.4630 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 3.3909 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.6623 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -3.8969 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -4.8631 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -2.5787 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.1264 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -0.9592 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.1695 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -1.3224 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.7682 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 3.2714 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 2.7095 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 3.2491 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.3101 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 1.7281 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.0627 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 2.6249 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 2.6124 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 3.8929 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.8549 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 5.5546 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 4.2937 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.1008 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 1.5803 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.4364 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.3889 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -1.5415 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -4.4468 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.1045 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -3.2422 3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -3.8653 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -2.7363 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -5.3917 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -5.7108 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.1221 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -5.4296 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -5.0506 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -3.4887 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -3.2048 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -3.9324 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.7690 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 2.3958 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.3024 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.0666 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.1365 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.9670 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 2.9354 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 5.7056 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 5.4702 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 3.5403 -1.2423 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 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 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 5 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 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 33 34 1 0 0 0 0 34 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 37 39 1 0 0 0 0 39 40 2 0 0 0 0 31 4 1 0 0 0 0 40 34 1 0 0 0 0 27 8 1 0 0 0 0 27 20 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 4 46 1 1 0 0 0 5 47 1 6 0 0 0 8 48 1 1 0 0 0 9 49 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 6 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 23 72 1 1 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 24 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 80 1 6 0 0 0 30 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 36 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 40 89 1 0 0 0 0 M END > <DATABASE_ID> NP0003334 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1(O[H])N([H])C(=O)[C@]([H])(C(=O)[C@@]2([H])[C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])[C@@]1([H])OC([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20-,21+,26-,27+,28-,29-,31-,33-,34+/m1/s1 > <INCHI_KEY> SDUCDGMAWSHYSB-CITNPMNLSA-N > <FORMULA> C34H49NO5 > <MOLECULAR_WEIGHT> 551.768 > <EXACT_MASS> 551.361073682 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 63.909110927479944 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4R,5S)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one > <ALOGPS_LOGP> 5.77 > <JCHEM_LOGP> 6.731794112666665 > <ALOGPS_LOGS> -5.79 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.904266387734575 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.476089784541463 > <JCHEM_PKA_STRONGEST_BASIC> -3.9966457788621232 > <JCHEM_POLAR_SURFACE_AREA> 95.86000000000001 > <JCHEM_REFRACTIVITY> 160.42569999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.86e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4R,5S)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003334 (Talaroconvolutin C)RDKit 3D 89 92 0 0 0 0 0 0 0 0999 V2000 3.8453 -3.8719 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.8057 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -1.6041 -0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -0.6271 0.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3008 -0.0502 -0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0291 -0.7449 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -1.1958 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -0.8894 0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5253 0.2487 0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1276 1.3494 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 2.6920 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.3588 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.2602 -1.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4261 2.1305 -3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 3.6382 -1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 4.7273 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.1338 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9514 0.9423 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -1.3917 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 -2.5364 1.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2648 -3.3915 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -3.4108 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -4.5021 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5689 -5.0022 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -4.1215 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -3.2914 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -2.0744 0.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2548 1.3825 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.2249 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 1.6446 0.5439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 0.6161 0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7426 0.4680 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 0.9410 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8987 2.1260 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.9690 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 3.0378 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 4.2969 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 5.3930 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 4.4630 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 3.3909 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -3.6623 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 -3.8969 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 -4.8631 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3089 -2.5787 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -3.1264 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -0.9592 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.1695 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -1.3224 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 0.7682 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 3.2714 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 2.7095 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 3.2491 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 0.3101 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 1.7281 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.0627 -3.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 2.6249 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 2.6124 -3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 3.8929 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 3.8549 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 5.5546 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 4.2937 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 5.1008 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 1.5803 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.4364 3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 0.3889 3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3949 -1.5415 3.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -4.4468 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.1045 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -3.2422 3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -3.8653 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -2.7363 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -5.3917 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -5.7108 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -4.1221 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -5.4296 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -5.0506 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -3.4887 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -3.2048 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 -3.9324 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 -1.7690 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 2.3958 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 1.3024 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7652 0.0666 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 1.1365 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 0.9670 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8686 2.9354 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 5.7056 -0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 5.4702 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5272 3.5403 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 9 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 5 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 31 4 1 0 40 34 1 0 27 8 1 0 27 20 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 4 46 1 1 5 47 1 6 8 48 1 1 9 49 1 1 11 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 13 54 1 6 14 55 1 0 14 56 1 0 14 57 1 0 15 58 1 0 15 59 1 0 16 60 1 0 16 61 1 0 16 62 1 0 18 63 1 0 18 64 1 0 18 65 1 0 19 66 1 0 21 67 1 0 21 68 1 0 21 69 1 0 22 70 1 0 22 71 1 0 23 72 1 1 24 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 27 80 1 6 30 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 35 85 1 0 36 86 1 0 38 87 1 0 39 88 1 0 40 89 1 0 M END PDB for NP0003334 (Talaroconvolutin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.845 -3.872 -0.446 0.00 0.00 C+0 HETATM 2 C UNK 0 3.033 -2.806 0.210 0.00 0.00 C+0 HETATM 3 O UNK 0 3.046 -1.604 -0.504 0.00 0.00 O+0 HETATM 4 C UNK 0 2.289 -0.627 0.118 0.00 0.00 C+0 HETATM 5 C UNK 0 1.301 -0.050 -0.875 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.029 -0.745 -0.838 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.344 -1.196 -1.945 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.875 -0.889 0.324 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.525 0.249 0.936 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.128 1.349 0.211 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.161 2.692 0.816 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.619 1.359 -1.017 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.223 2.260 -1.885 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.426 2.131 -3.240 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.595 3.638 -1.883 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.583 4.727 -1.739 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.400 -0.134 2.074 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.951 0.942 3.015 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.722 -1.392 2.312 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.287 -2.536 1.536 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.265 -3.392 2.258 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.487 -3.411 1.235 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.201 -4.502 0.268 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.569 -5.002 -0.229 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.423 -4.122 -0.940 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.207 -3.291 -0.473 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.779 -2.074 0.172 0.00 0.00 C+0 HETATM 28 C UNK 0 1.255 1.383 -0.613 0.00 0.00 C+0 HETATM 29 O UNK 0 0.617 2.225 -1.278 0.00 0.00 O+0 HETATM 30 N UNK 0 2.076 1.645 0.544 0.00 0.00 N+0 HETATM 31 C UNK 0 3.120 0.616 0.467 0.00 0.00 C+0 HETATM 32 O UNK 0 3.743 0.468 1.681 0.00 0.00 O+0 HETATM 33 C UNK 0 4.080 0.941 -0.650 0.00 0.00 C+0 HETATM 34 C UNK 0 4.899 2.126 -0.366 0.00 0.00 C+0 HETATM 35 C UNK 0 6.104 1.969 0.278 0.00 0.00 C+0 HETATM 36 C UNK 0 6.912 3.038 0.571 0.00 0.00 C+0 HETATM 37 C UNK 0 6.508 4.297 0.214 0.00 0.00 C+0 HETATM 38 O UNK 0 7.308 5.393 0.501 0.00 0.00 O+0 HETATM 39 C UNK 0 5.301 4.463 -0.431 0.00 0.00 C+0 HETATM 40 C UNK 0 4.492 3.391 -0.725 0.00 0.00 C+0 HETATM 41 H UNK 0 3.946 -3.662 -1.522 0.00 0.00 H+0 HETATM 42 H UNK 0 4.843 -3.897 0.054 0.00 0.00 H+0 HETATM 43 H UNK 0 3.332 -4.863 -0.333 0.00 0.00 H+0 HETATM 44 H UNK 0 3.309 -2.579 1.250 0.00 0.00 H+0 HETATM 45 H UNK 0 1.952 -3.126 0.251 0.00 0.00 H+0 HETATM 46 H UNK 0 1.821 -0.959 1.044 0.00 0.00 H+0 HETATM 47 H UNK 0 1.800 -0.170 -1.871 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.130 -1.322 1.112 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.664 0.768 1.513 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.365 3.271 0.220 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.671 2.709 1.814 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.031 3.249 0.821 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.490 0.310 -1.432 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.196 1.728 -2.282 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.223 1.063 -3.419 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.023 2.625 -3.999 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.458 2.612 -3.020 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.559 3.893 -1.303 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.040 3.855 -2.923 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.671 5.555 -2.475 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.578 4.294 -1.915 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.627 5.101 -0.693 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.589 1.580 2.420 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.177 1.436 3.584 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.556 0.389 3.804 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.395 -1.542 3.207 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.500 -4.447 2.053 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.232 -3.104 2.072 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.457 -3.242 3.345 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.829 -3.865 2.190 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.300 -2.736 0.895 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.755 -5.392 0.765 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.460 -5.711 -1.059 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.192 -4.122 -0.546 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.080 -5.430 0.658 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.045 -5.051 -1.416 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.002 -3.489 -1.614 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.578 -3.205 -1.329 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.672 -3.932 0.279 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.686 -1.769 -0.381 0.00 0.00 H+0 HETATM 81 H UNK 0 1.935 2.396 1.249 0.00 0.00 H+0 HETATM 82 H UNK 0 4.029 1.302 2.084 0.00 0.00 H+0 HETATM 83 H UNK 0 4.765 0.067 -0.779 0.00 0.00 H+0 HETATM 84 H UNK 0 3.528 1.137 -1.591 0.00 0.00 H+0 HETATM 85 H UNK 0 6.460 0.967 0.580 0.00 0.00 H+0 HETATM 86 H UNK 0 7.869 2.935 1.079 0.00 0.00 H+0 HETATM 87 H UNK 0 7.997 5.706 -0.157 0.00 0.00 H+0 HETATM 88 H UNK 0 4.989 5.470 -0.711 0.00 0.00 H+0 HETATM 89 H UNK 0 3.527 3.540 -1.242 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 CONECT 4 3 5 31 46 CONECT 5 4 6 28 47 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 27 48 CONECT 9 8 10 17 49 CONECT 10 9 11 12 CONECT 11 10 50 51 52 CONECT 12 10 13 53 CONECT 13 12 14 15 54 CONECT 14 13 55 56 57 CONECT 15 13 16 58 59 CONECT 16 15 60 61 62 CONECT 17 9 18 19 CONECT 18 17 63 64 65 CONECT 19 17 20 66 CONECT 20 19 21 22 27 CONECT 21 20 67 68 69 CONECT 22 20 23 70 71 CONECT 23 22 24 25 72 CONECT 24 23 73 74 75 CONECT 25 23 26 76 77 CONECT 26 25 27 78 79 CONECT 27 26 8 20 80 CONECT 28 5 29 30 CONECT 29 28 CONECT 30 28 31 81 CONECT 31 30 32 33 4 CONECT 32 31 82 CONECT 33 31 34 83 84 CONECT 34 33 35 40 CONECT 35 34 36 85 CONECT 36 35 37 86 CONECT 37 36 38 39 CONECT 38 37 87 CONECT 39 37 40 88 CONECT 40 39 34 89 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 4 CONECT 47 5 CONECT 48 8 CONECT 49 9 CONECT 50 11 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 13 CONECT 55 14 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 16 CONECT 62 16 CONECT 63 18 CONECT 64 18 CONECT 65 18 CONECT 66 19 CONECT 67 21 CONECT 68 21 CONECT 69 21 CONECT 70 22 CONECT 71 22 CONECT 72 23 CONECT 73 24 CONECT 74 24 CONECT 75 24 CONECT 76 25 CONECT 77 25 CONECT 78 26 CONECT 79 26 CONECT 80 27 CONECT 81 30 CONECT 82 32 CONECT 83 33 CONECT 84 33 CONECT 85 35 CONECT 86 36 CONECT 87 38 CONECT 88 39 CONECT 89 40 MASTER 0 0 0 0 0 0 0 0 89 0 184 0 END SMILES for NP0003334 (Talaroconvolutin C)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1(O[H])N([H])C(=O)[C@]([H])(C(=O)[C@@]2([H])[C@@]([H])(C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C(=C([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])[C@@]1([H])OC([H])([H])C([H])([H])[H] INCHI for NP0003334 (Talaroconvolutin C)InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20-,21+,26-,27+,28-,29-,31-,33-,34+/m1/s1 3D Structure for NP0003334 (Talaroconvolutin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4R,5S)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4R,5S)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(2E,4R)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCOC1C(C(=O)[C@@H]2[C@H]3CC[C@H](C)C[C@]3(C)C=C(C)[C@@H]2\C(C)=C\C(C)CC)C(=O)NC1(O)CC1=CC=C(O)C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20?,21-,26+,27-,28+,29?,31?,33+,34?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SDUCDGMAWSHYSB-CITNPMNLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA015238 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8500764 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10325301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|