Showing NP-Card for Xanthoepocin (NP0003547)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:46:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Xanthoepocin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Xanthoepocin is found in Penicillium simplicissimum. It was first documented in 2000 (PMID: 11099226). Based on a literature review very few articles have been published on 14-{2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.0³,⁸.0¹²,¹⁴]Pentadeca-1(10),2,6,8-tetraen-14-yl}-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.0³,⁸.0¹²,¹⁴]Pentadeca-1(10),2,6,8-tetraene-4,11-dione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003547 (Xanthoepocin)Mrv1652306242117483D 66 73 0 0 0 0 999 V2000 -1.3719 2.3948 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.4524 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.2889 1.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0077 -0.8038 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.1112 0.6659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6014 0.2157 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 0.9101 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.4727 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7263 2.6261 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.9703 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.5259 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 2.5154 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.4394 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6192 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.4390 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2765 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -1.3758 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 -1.2799 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -2.5509 -1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.7146 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -3.8820 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -1.6950 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.8622 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.0731 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.7777 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.0086 -0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3180 -1.9448 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.9423 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 -0.9298 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.5162 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.0565 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 0.3528 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 0.2829 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 0.6746 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8287 0.6091 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2120 1.0274 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.1683 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.2223 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 -0.6274 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -0.1799 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.5944 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.0580 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -0.0141 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.2483 3.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.6367 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.3377 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.1333 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.1111 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 3.3015 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 3.7850 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 1.6090 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 0.6760 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 -0.2675 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -1.7010 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -1.9199 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.9657 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -1.4782 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.6584 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.0037 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.8736 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.7028 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 1.0298 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6465 1.6547 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8290 0.0985 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 1.6229 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -1.1924 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 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 1 0 0 0 0 23 25 2 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 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 43 44 2 0 0 0 0 5 3 1 0 0 0 0 8 6 1 0 0 0 0 25 13 1 0 0 0 0 41 30 1 0 0 0 0 43 3 1 0 0 0 0 26 6 1 0 0 0 0 40 33 1 0 0 0 0 22 15 2 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 6 0 0 0 27 58 1 0 0 0 0 28 59 1 1 0 0 0 29 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 42 66 1 0 0 0 0 M END 3D MOL for NP0003547 (Xanthoepocin)RDKit 3D 66 73 0 0 0 0 0 0 0 0999 V2000 -1.3719 2.3948 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.4524 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.2889 1.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0077 -0.8038 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.1112 0.6659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6014 0.2157 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 0.9101 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.4727 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7263 2.6261 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.9703 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.5259 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 2.5154 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.4394 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6192 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.4390 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2765 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -1.3758 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 -1.2799 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -2.5509 -1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.7146 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -3.8820 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -1.6950 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.8622 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.0731 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.7777 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.0086 -0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3180 -1.9448 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.9423 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 -0.9298 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.5162 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.0565 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 0.3528 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 0.2829 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 0.6746 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8287 0.6091 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2120 1.0274 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.1683 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.2223 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 -0.6274 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -0.1799 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.5944 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.0580 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -0.0141 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.2483 3.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.6367 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.3377 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.1333 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.1111 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 3.3015 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 3.7850 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 1.6090 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 0.6760 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 -0.2675 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -1.7010 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -1.9199 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.9657 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -1.4782 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.6584 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.0037 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.8736 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.7028 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 1.0298 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6465 1.6547 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8290 0.0985 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 1.6229 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -1.1924 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 1 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 5 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 31 43 1 0 43 44 2 0 5 3 1 0 8 6 1 0 25 13 1 0 41 30 1 0 43 3 1 0 26 6 1 0 40 33 1 0 22 15 2 0 1 45 1 0 1 46 1 0 1 47 1 0 10 48 1 0 10 49 1 0 10 50 1 0 14 51 1 0 16 52 1 0 18 53 1 0 18 54 1 0 18 55 1 0 24 56 1 0 26 57 1 6 27 58 1 0 28 59 1 1 29 60 1 0 32 61 1 0 34 62 1 0 36 63 1 0 36 64 1 0 36 65 1 0 42 66 1 0 M END 3D SDF for NP0003547 (Xanthoepocin)Mrv1652306242117483D 66 73 0 0 0 0 999 V2000 -1.3719 2.3948 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.4524 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.2889 1.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0077 -0.8038 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.1112 0.6659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6014 0.2157 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 0.9101 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.4727 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7263 2.6261 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.9703 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.5259 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 2.5154 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.4394 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6192 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.4390 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2765 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -1.3758 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 -1.2799 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -2.5509 -1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.7146 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -3.8820 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -1.6950 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.8622 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.0731 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.7777 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.0086 -0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3180 -1.9448 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.9423 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 -0.9298 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.5162 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.0565 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 0.3528 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 0.2829 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 0.6746 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8287 0.6091 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2120 1.0274 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.1683 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.2223 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 -0.6274 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -0.1799 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.5944 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.0580 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -0.0141 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.2483 3.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.6367 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.3377 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.1333 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.1111 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 3.3015 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 3.7850 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 1.6090 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 0.6760 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 -0.2675 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -1.7010 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -1.9199 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.9657 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -1.4782 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.6584 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.0037 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.8736 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.7028 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 1.0298 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6465 1.6547 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8290 0.0985 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 1.6229 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -1.1924 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 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 1 0 0 0 0 23 25 2 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 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 31 43 1 0 0 0 0 43 44 2 0 0 0 0 5 3 1 0 0 0 0 8 6 1 0 0 0 0 25 13 1 0 0 0 0 41 30 1 0 0 0 0 43 3 1 0 0 0 0 26 6 1 0 0 0 0 40 33 1 0 0 0 0 22 15 2 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 14 51 1 0 0 0 0 16 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 6 0 0 0 27 58 1 0 0 0 0 28 59 1 1 0 0 0 29 60 1 0 0 0 0 32 61 1 0 0 0 0 34 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 42 66 1 0 0 0 0 M END > <DATABASE_ID> NP0003547 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(=O)OC(=C([H])C2=C([H])C2=C1[C@@]([H])(O[H])[C@@]1(O[C@]1(OC([H])([H])[H])C2=O)[C@@]12O[C@]1(OC([H])([H])[H])C(=O)C1=C([H])C3=C(C(=O)OC(=C3[H])C([H])([H])[H])C(O[H])=C1[C@@]2([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3/t23-,24-,27-,28-,29-,30-/m1/s1 > <INCHI_KEY> KJPAOKCLRDGPMI-UHFFFAOYSA-N > <FORMULA> C30H22O14 > <MOLECULAR_WEIGHT> 606.492 > <EXACT_MASS> 606.100955388 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 58.17840863899867 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (12S,14R,15R)-14-[(12S,14R,15R)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1,3(8),6,9-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1(10),2,6,8-tetraene-4,11-dione > <ALOGPS_LOGP> 2.15 > <JCHEM_LOGP> 3.3003047826666667 > <ALOGPS_LOGS> -3.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.540892704370782 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.93913248313625 > <JCHEM_PKA_STRONGEST_BASIC> -3.6561077687294263 > <JCHEM_POLAR_SURFACE_AREA> 211.17999999999995 > <JCHEM_REFRACTIVITY> 146.60899999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.40e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (12S,14R,15R)-14-[(12S,14R,15R)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1,3(8),6,9-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1(10),2,6,8-tetraene-4,11-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003547 (Xanthoepocin)RDKit 3D 66 73 0 0 0 0 0 0 0 0999 V2000 -1.3719 2.3948 2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 1.4524 2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.2889 1.9503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0077 -0.8038 1.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.1112 0.6659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6014 0.2157 -0.2347 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0038 0.9101 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 1.4727 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7263 2.6261 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 2.9703 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 1.5259 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6304 2.5154 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 0.4394 -1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 0.6192 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -0.4390 -1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -0.2765 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -1.3758 -1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1773 -1.2799 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2334 -2.5509 -1.0892 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.7146 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 -3.8820 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -1.6950 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.8622 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -3.0731 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.7777 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.0086 -0.6279 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3180 -1.9448 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.9423 -0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4507 -0.9298 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -0.5162 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.0565 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 0.3528 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5434 0.2829 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 0.6746 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8287 0.6091 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2120 1.0274 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.1683 -1.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 -0.2223 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 -0.6274 -2.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -0.1799 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -0.5944 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 -1.0580 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -0.0141 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.2483 3.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 2.6367 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 3.3377 2.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 2.1333 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.1111 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 3.3015 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 3.7850 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 1.6090 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 0.6760 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 -0.2675 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 -1.7010 -2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -1.9199 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -3.9657 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -1.4782 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0338 -1.6584 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -2.0037 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.8736 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 0.7028 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0539 1.0298 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6465 1.6547 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8290 0.0985 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2964 1.6229 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -1.1924 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 1 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 5 28 1 0 28 29 1 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 2 0 41 42 1 0 31 43 1 0 43 44 2 0 5 3 1 0 8 6 1 0 25 13 1 0 41 30 1 0 43 3 1 0 26 6 1 0 40 33 1 0 22 15 2 0 1 45 1 0 1 46 1 0 1 47 1 0 10 48 1 0 10 49 1 0 10 50 1 0 14 51 1 0 16 52 1 0 18 53 1 0 18 54 1 0 18 55 1 0 24 56 1 0 26 57 1 6 27 58 1 0 28 59 1 1 29 60 1 0 32 61 1 0 34 62 1 0 36 63 1 0 36 64 1 0 36 65 1 0 42 66 1 0 M END PDB for NP0003547 (Xanthoepocin)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 -1.372 2.395 2.537 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.329 1.452 2.595 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.813 0.289 1.950 0.00 0.00 C+0 HETATM 4 O UNK 0 0.008 -0.804 1.862 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.570 -0.111 0.666 0.00 0.00 C+0 HETATM 6 C UNK 0 0.601 0.216 -0.235 0.00 0.00 C+0 HETATM 7 O UNK 0 0.004 0.910 -1.435 0.00 0.00 O+0 HETATM 8 C UNK 0 1.004 1.473 -0.646 0.00 0.00 C+0 HETATM 9 O UNK 0 0.726 2.626 0.076 0.00 0.00 O+0 HETATM 10 C UNK 0 1.884 2.970 0.769 0.00 0.00 C+0 HETATM 11 C UNK 0 2.312 1.526 -1.338 0.00 0.00 C+0 HETATM 12 O UNK 0 2.630 2.515 -2.049 0.00 0.00 O+0 HETATM 13 C UNK 0 3.281 0.439 -1.224 0.00 0.00 C+0 HETATM 14 C UNK 0 4.626 0.619 -1.454 0.00 0.00 C+0 HETATM 15 C UNK 0 5.515 -0.439 -1.335 0.00 0.00 C+0 HETATM 16 C UNK 0 6.867 -0.277 -1.561 0.00 0.00 C+0 HETATM 17 C UNK 0 7.700 -1.376 -1.425 0.00 0.00 C+0 HETATM 18 C UNK 0 9.177 -1.280 -1.653 0.00 0.00 C+0 HETATM 19 O UNK 0 7.233 -2.551 -1.089 0.00 0.00 O+0 HETATM 20 C UNK 0 5.925 -2.715 -0.869 0.00 0.00 C+0 HETATM 21 O UNK 0 5.582 -3.882 -0.552 0.00 0.00 O+0 HETATM 22 C UNK 0 5.033 -1.695 -0.978 0.00 0.00 C+0 HETATM 23 C UNK 0 3.685 -1.862 -0.752 0.00 0.00 C+0 HETATM 24 O UNK 0 3.156 -3.073 -0.399 0.00 0.00 O+0 HETATM 25 C UNK 0 2.813 -0.778 -0.879 0.00 0.00 C+0 HETATM 26 C UNK 0 1.386 -1.009 -0.628 0.00 0.00 C+0 HETATM 27 O UNK 0 1.318 -1.945 0.432 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.615 -0.942 -0.032 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.451 -0.930 -1.420 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.011 -0.516 0.218 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.313 -0.057 1.472 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.570 0.353 1.834 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.543 0.283 0.864 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.848 0.675 1.133 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.829 0.609 0.170 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.212 1.027 0.465 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.521 0.168 -1.020 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.282 -0.222 -1.334 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.100 -0.627 -2.505 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.261 -0.180 -0.416 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.985 -0.594 -0.780 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.601 -1.058 -1.985 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.187 -0.014 2.426 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.480 -0.248 3.640 0.00 0.00 O+0 HETATM 45 H UNK 0 -1.663 2.637 1.512 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.922 3.338 2.965 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.206 2.133 3.185 0.00 0.00 H+0 HETATM 48 H UNK 0 2.138 2.111 1.446 0.00 0.00 H+0 HETATM 49 H UNK 0 2.709 3.301 0.144 0.00 0.00 H+0 HETATM 50 H UNK 0 1.566 3.785 1.484 0.00 0.00 H+0 HETATM 51 H UNK 0 4.991 1.609 -1.733 0.00 0.00 H+0 HETATM 52 H UNK 0 7.259 0.676 -1.835 0.00 0.00 H+0 HETATM 53 H UNK 0 9.561 -0.268 -1.538 0.00 0.00 H+0 HETATM 54 H UNK 0 9.461 -1.701 -2.649 0.00 0.00 H+0 HETATM 55 H UNK 0 9.719 -1.920 -0.905 0.00 0.00 H+0 HETATM 56 H UNK 0 3.466 -3.966 -0.237 0.00 0.00 H+0 HETATM 57 H UNK 0 0.975 -1.478 -1.566 0.00 0.00 H+0 HETATM 58 H UNK 0 2.034 -1.658 1.079 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.567 -2.004 0.358 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.428 -1.874 -1.714 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.747 0.703 2.838 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.054 1.030 2.123 0.00 0.00 H+0 HETATM 63 H UNK 0 -9.646 1.655 -0.351 0.00 0.00 H+0 HETATM 64 H UNK 0 -9.829 0.099 0.514 0.00 0.00 H+0 HETATM 65 H UNK 0 -9.296 1.623 1.391 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.096 -1.192 -2.799 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 CONECT 3 2 4 5 43 CONECT 4 3 5 CONECT 5 4 6 28 3 CONECT 6 5 7 8 26 CONECT 7 6 8 CONECT 8 7 9 11 6 CONECT 9 8 10 CONECT 10 9 48 49 50 CONECT 11 8 12 13 CONECT 12 11 CONECT 13 11 14 25 CONECT 14 13 15 51 CONECT 15 14 16 22 CONECT 16 15 17 52 CONECT 17 16 18 19 CONECT 18 17 53 54 55 CONECT 19 17 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 15 CONECT 23 22 24 25 CONECT 24 23 56 CONECT 25 23 26 13 CONECT 26 25 27 6 57 CONECT 27 26 58 CONECT 28 5 29 30 59 CONECT 29 28 60 CONECT 30 28 31 41 CONECT 31 30 32 43 CONECT 32 31 33 61 CONECT 33 32 34 40 CONECT 34 33 35 62 CONECT 35 34 36 37 CONECT 36 35 63 64 65 CONECT 37 35 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 33 CONECT 41 40 42 30 CONECT 42 41 66 CONECT 43 31 44 3 CONECT 44 43 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 10 CONECT 49 10 CONECT 50 10 CONECT 51 14 CONECT 52 16 CONECT 53 18 CONECT 54 18 CONECT 55 18 CONECT 56 24 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 32 CONECT 62 34 CONECT 63 36 CONECT 64 36 CONECT 65 36 CONECT 66 42 MASTER 0 0 0 0 0 0 0 0 66 0 146 0 END SMILES for NP0003547 (Xanthoepocin)[H]OC1=C2C(=O)OC(=C([H])C2=C([H])C2=C1[C@@]([H])(O[H])[C@@]1(O[C@]1(OC([H])([H])[H])C2=O)[C@@]12O[C@]1(OC([H])([H])[H])C(=O)C1=C([H])C3=C(C(=O)OC(=C3[H])C([H])([H])[H])C(O[H])=C1[C@@]2([H])O[H])C([H])([H])[H] INCHI for NP0003547 (Xanthoepocin)InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3/t23-,24-,27-,28-,29-,30-/m1/s1 3D Structure for NP0003547 (Xanthoepocin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H22O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 606.4920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 606.10096 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (12S,14R,15R)-14-[(12S,14R,15R)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1,3(8),6,9-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1(10),2,6,8-tetraene-4,11-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (12S,14R,15R)-14-[(12S,14R,15R)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1,3(8),6,9-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.0^{3,8}.0^{12,14}]pentadeca-1(10),2,6,8-tetraene-4,11-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC12OC1(C(O)C1=C(C=C3C=C(C)OC(=O)C3=C1O)C2=O)C12OC1(OC)C(=O)C1=C(C2O)C(O)=C2C(=O)OC(C)=CC2=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KJPAOKCLRDGPMI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA005720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 4587826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 5482316 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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