Showing NP-Card for 3'-O-acetyl-23-epi-26-deoxyactein (NP0035041)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:35:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:05:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035041 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3'-O-acetyl-23-epi-26-deoxyactein | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3'-O-acetyl-23-epi-26-deoxyactein is found in Cimicifuga fetida. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]Hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane]-3'-yl acetate (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)Mrv1652306202120363D 108116 0 0 0 0 999 V2000 8.6968 4.2095 -5.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 4.9340 -4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 6.0788 -4.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 4.1307 -4.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 4.7172 -4.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0184 3.7342 -5.2462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2355 3.5312 -6.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 4.2532 -5.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4504 5.0618 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 4.6976 -2.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1762 3.3175 -2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 3.0533 -1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7760 3.3101 -1.9191 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2757 2.9510 -0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1176 1.5105 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4678 -1.2323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3253 0.7344 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 1.5007 0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8947 0.7353 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8976 0.6834 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 1.8328 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 1.6213 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 2.8860 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.6972 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5348 -1.6653 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -1.2760 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6959 -2.3403 3.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2237 -2.0392 2.8305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -0.6488 2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1992 0.4041 3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.4175 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3088 -0.2705 1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4222 -0.1015 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2878 1.2603 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4020 1.5824 -0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.5882 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.4949 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -3.6675 2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -4.0888 2.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3343 -2.9397 3.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9430 -1.8279 2.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0239 -0.7453 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -4.9355 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -6.2971 2.2041 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3984 -6.3557 3.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7395 -7.4643 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -5.7860 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -4.9632 4.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7999 4.9593 -3.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1463 6.3185 -2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6702 3.8861 -6.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 3.3522 -4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 4.8845 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 5.6543 -5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 2.7521 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 3.2768 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.4096 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 4.8540 -5.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 5.3312 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 3.7265 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 4.3666 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 2.7526 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.1398 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 3.6155 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 0.7893 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.4703 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 2.3413 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.9594 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 1.3048 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.5456 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 0.8329 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 1.3609 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.3297 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -1.7382 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.6825 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.4772 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.2712 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.0632 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -2.8062 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.4295 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.2312 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.3671 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.3335 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -1.1602 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.5934 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.1639 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.9301 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.0050 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7954 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.4435 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.6317 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 0.4697 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.8227 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 2.1264 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -2.5211 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 -3.3096 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.2661 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9942 -1.1659 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.0596 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -0.3042 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -6.9523 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -6.5530 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -7.5055 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -7.3497 5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -8.4227 4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -4.6592 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 4.3226 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 6.5015 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 15 34 1 0 0 0 0 29 28 1 0 0 0 0 44 45 1 0 0 0 0 48 47 1 0 0 0 0 47 45 1 0 0 0 0 15 17 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 17 31 1 0 0 0 0 48 39 1 0 0 0 0 45 46 1 1 0 0 0 17 18 1 6 0 0 0 31 29 1 0 0 0 0 24 19 1 0 0 0 0 19 18 1 0 0 0 0 12 11 1 0 0 0 0 24 29 1 0 0 0 0 35 36 1 6 0 0 0 15 16 1 6 0 0 0 39 43 1 6 0 0 0 17 16 1 0 0 0 0 10 49 1 0 0 0 0 24 25 1 6 0 0 0 49 5 1 0 0 0 0 35 37 1 0 0 0 0 5 6 1 0 0 0 0 29 30 1 1 0 0 0 6 8 1 0 0 0 0 4 2 1 0 0 0 0 8 9 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 49 50 1 0 0 0 0 6 7 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 13 12 1 0 0 0 0 21 22 1 0 0 0 0 43 44 1 0 0 0 0 21 23 2 0 0 0 0 26 27 1 0 0 0 0 45 48 1 0 0 0 0 28 27 1 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 12 35 1 0 0 0 0 26 41 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 35 34 1 0 0 0 0 41 42 1 0 0 0 0 15 14 1 0 0 0 0 26 76 1 1 0 0 0 48106 1 1 0 0 0 10 11 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 10 59 1 1 0 0 0 6 55 1 1 0 0 0 7 56 1 0 0 0 0 5 54 1 6 0 0 0 49107 1 1 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 12 60 1 1 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 34 88 1 1 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 31 83 1 6 0 0 0 19 69 1 1 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 50108 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 27 77 1 1 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 6 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M END 3D MOL for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)RDKit 3D 108116 0 0 0 0 0 0 0 0999 V2000 8.6968 4.2095 -5.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 4.9340 -4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 6.0788 -4.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 4.1307 -4.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 4.7172 -4.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0184 3.7342 -5.2462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2355 3.5312 -6.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 4.2532 -5.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 5.0618 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 4.6976 -2.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1762 3.3175 -2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 3.0533 -1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7760 3.3101 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.9510 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 1.5105 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4678 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.7344 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 1.5007 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.7353 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8976 0.6834 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 1.8328 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 1.6213 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 2.8860 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.6972 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5348 -1.6653 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -1.2760 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6959 -2.3403 3.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2237 -2.0392 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -0.6488 2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1992 0.4041 3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.4175 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3088 -0.2705 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -0.1015 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 1.2603 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4020 1.5824 -0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.5882 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.4949 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -3.6675 2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -4.0888 2.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3343 -2.9397 3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 -1.8279 2.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0239 -0.7453 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -4.9355 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -6.2971 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -6.3557 3.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7395 -7.4643 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -5.7860 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -4.9632 4.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7999 4.9593 -3.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1463 6.3185 -2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6702 3.8861 -6.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 3.3522 -4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 4.8845 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 5.6543 -5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 2.7521 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 3.2768 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.4096 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 4.8540 -5.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 5.3312 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 3.7265 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 4.3666 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 2.7526 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.1398 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 3.6155 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 0.7893 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.4703 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 2.3413 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.9594 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 1.3048 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.5456 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 0.8329 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 1.3609 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.3297 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -1.7382 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.6825 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.4772 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.2712 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.0632 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -2.8062 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.4295 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.2312 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.3671 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.3335 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -1.1602 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.5934 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.1639 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.9301 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.0050 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7954 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.4435 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.6317 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 0.4697 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.8227 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 2.1264 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -2.5211 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 -3.3096 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.2661 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9942 -1.1659 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.0596 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -0.3042 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -6.9523 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -6.5530 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -7.5055 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -7.3497 5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -8.4227 4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -4.6592 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 4.3226 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 6.5015 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 15 34 1 0 29 28 1 0 44 45 1 0 48 47 1 0 47 45 1 0 15 17 1 0 34 33 1 0 33 32 1 0 32 31 1 0 17 31 1 0 48 39 1 0 45 46 1 1 17 18 1 6 31 29 1 0 24 19 1 0 19 18 1 0 12 11 1 0 24 29 1 0 35 36 1 6 15 16 1 6 39 43 1 6 17 16 1 0 10 49 1 0 24 25 1 6 49 5 1 0 35 37 1 0 5 6 1 0 29 30 1 1 6 8 1 0 4 2 1 0 8 9 1 0 2 3 2 0 9 10 1 0 2 1 1 0 49 50 1 0 6 7 1 0 19 20 1 0 5 4 1 0 20 21 1 0 13 12 1 0 21 22 1 0 43 44 1 0 21 23 2 0 26 27 1 0 45 48 1 0 28 27 1 0 26 24 1 0 13 14 1 0 12 35 1 0 26 41 1 0 27 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 35 34 1 0 41 42 1 0 15 14 1 0 26 76 1 1 48106 1 1 10 11 1 0 44101 1 0 44102 1 0 46103 1 0 46104 1 0 46105 1 0 28 78 1 0 28 79 1 0 10 59 1 1 6 55 1 1 7 56 1 0 5 54 1 6 49107 1 1 8 57 1 0 8 58 1 0 13 61 1 0 13 62 1 0 12 60 1 1 14 63 1 0 14 64 1 0 34 88 1 1 33 86 1 0 33 87 1 0 32 84 1 0 32 85 1 0 31 83 1 6 19 69 1 1 18 67 1 0 18 68 1 0 36 89 1 0 36 90 1 0 36 91 1 0 16 65 1 0 16 66 1 0 25 73 1 0 25 74 1 0 25 75 1 0 37 92 1 0 37 93 1 0 37 94 1 0 30 80 1 0 30 81 1 0 30 82 1 0 1 51 1 0 1 52 1 0 1 53 1 0 50108 1 0 22 70 1 0 22 71 1 0 22 72 1 0 27 77 1 1 40 95 1 0 40 96 1 0 41 97 1 6 42 98 1 0 42 99 1 0 42100 1 0 M END 3D SDF for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)Mrv1652306202120363D 108116 0 0 0 0 999 V2000 8.6968 4.2095 -5.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 4.9340 -4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 6.0788 -4.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 4.1307 -4.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 4.7172 -4.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0184 3.7342 -5.2462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2355 3.5312 -6.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 4.2532 -5.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4504 5.0618 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 4.6976 -2.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1762 3.3175 -2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 3.0533 -1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7760 3.3101 -1.9191 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2757 2.9510 -0.8758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1176 1.5105 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4678 -1.2323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3253 0.7344 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 1.5007 0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8947 0.7353 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8976 0.6834 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 1.8328 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 1.6213 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 2.8860 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.6972 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5348 -1.6653 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -1.2760 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6959 -2.3403 3.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2237 -2.0392 2.8305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -0.6488 2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1992 0.4041 3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.4175 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3088 -0.2705 1.8742 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4222 -0.1015 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2878 1.2603 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4020 1.5824 -0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.5882 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.4949 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -3.6675 2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -4.0888 2.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3343 -2.9397 3.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9430 -1.8279 2.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0239 -0.7453 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -4.9355 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -6.2971 2.2041 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3984 -6.3557 3.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7395 -7.4643 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -5.7860 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -4.9632 4.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7999 4.9593 -3.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1463 6.3185 -2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6702 3.8861 -6.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 3.3522 -4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 4.8845 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 5.6543 -5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 2.7521 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 3.2768 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.4096 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 4.8540 -5.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 5.3312 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 3.7265 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 4.3666 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 2.7526 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.1398 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 3.6155 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 0.7893 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.4703 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 2.3413 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.9594 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 1.3048 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.5456 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 0.8329 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 1.3609 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.3297 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -1.7382 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.6825 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.4772 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.2712 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.0632 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -2.8062 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.4295 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.2312 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.3671 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.3335 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -1.1602 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.5934 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.1639 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.9301 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.0050 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7954 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.4435 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.6317 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 0.4697 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.8227 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 2.1264 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -2.5211 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 -3.3096 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.2661 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9942 -1.1659 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.0596 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -0.3042 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -6.9523 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -6.5530 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -7.5055 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -7.3497 5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -8.4227 4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -4.6592 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 4.3226 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 6.5015 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 15 34 1 0 0 0 0 29 28 1 0 0 0 0 44 45 1 0 0 0 0 48 47 1 0 0 0 0 47 45 1 0 0 0 0 15 17 1 0 0 0 0 34 33 1 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 17 31 1 0 0 0 0 48 39 1 0 0 0 0 45 46 1 1 0 0 0 17 18 1 6 0 0 0 31 29 1 0 0 0 0 24 19 1 0 0 0 0 19 18 1 0 0 0 0 12 11 1 0 0 0 0 24 29 1 0 0 0 0 35 36 1 6 0 0 0 15 16 1 6 0 0 0 39 43 1 6 0 0 0 17 16 1 0 0 0 0 10 49 1 0 0 0 0 24 25 1 6 0 0 0 49 5 1 0 0 0 0 35 37 1 0 0 0 0 5 6 1 0 0 0 0 29 30 1 1 0 0 0 6 8 1 0 0 0 0 4 2 1 0 0 0 0 8 9 1 0 0 0 0 2 3 2 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 49 50 1 0 0 0 0 6 7 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 21 1 0 0 0 0 13 12 1 0 0 0 0 21 22 1 0 0 0 0 43 44 1 0 0 0 0 21 23 2 0 0 0 0 26 27 1 0 0 0 0 45 48 1 0 0 0 0 28 27 1 0 0 0 0 26 24 1 0 0 0 0 13 14 1 0 0 0 0 12 35 1 0 0 0 0 26 41 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 35 34 1 0 0 0 0 41 42 1 0 0 0 0 15 14 1 0 0 0 0 26 76 1 1 0 0 0 48106 1 1 0 0 0 10 11 1 0 0 0 0 44101 1 0 0 0 0 44102 1 0 0 0 0 46103 1 0 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 28 78 1 0 0 0 0 28 79 1 0 0 0 0 10 59 1 1 0 0 0 6 55 1 1 0 0 0 7 56 1 0 0 0 0 5 54 1 6 0 0 0 49107 1 1 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 12 60 1 1 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 34 88 1 1 0 0 0 33 86 1 0 0 0 0 33 87 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 31 83 1 6 0 0 0 19 69 1 1 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 16 65 1 0 0 0 0 16 66 1 0 0 0 0 25 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 50108 1 0 0 0 0 22 70 1 0 0 0 0 22 71 1 0 0 0 0 22 72 1 0 0 0 0 27 77 1 1 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 6 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M END > <DATABASE_ID> NP0035041 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@]7(OC([H])([H])[C@@]8(O[C@]78[H])C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-29(43)30(47-21(3)41)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,34+,35+,36-,37-,38+,39-/m1/s1 > <INCHI_KEY> XWNQFUFACOQNOK-MJWZHMHISA-N > <FORMULA> C39H58O11 > <MOLECULAR_WEIGHT> 702.882 > <EXACT_MASS> 702.397912688 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 78.23542369429867 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate > <ALOGPS_LOGP> 3.48 > <JCHEM_LOGP> 3.5543094573333303 > <ALOGPS_LOGS> -5.50 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.447450775046459 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.296265333125318 > <JCHEM_PKA_STRONGEST_BASIC> -3.5413667356444583 > <JCHEM_POLAR_SURFACE_AREA> 142.51000000000002 > <JCHEM_REFRACTIVITY> 176.1952 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.22e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)RDKit 3D 108116 0 0 0 0 0 0 0 0999 V2000 8.6968 4.2095 -5.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 4.9340 -4.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 6.0788 -4.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 4.1307 -4.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 4.7172 -4.6768 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0184 3.7342 -5.2462 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2355 3.5312 -6.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 4.2532 -5.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 5.0618 -3.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 4.6976 -2.7769 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1762 3.3175 -2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 3.0533 -1.4143 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7760 3.3101 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.9510 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 1.5105 -0.4186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8384 0.4678 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.7344 0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 1.5007 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8947 0.7353 0.8598 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8976 0.6834 -0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5899 1.8328 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 1.6213 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 2.8860 0.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5829 -0.6972 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5348 -1.6653 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -1.2760 2.4344 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6959 -2.3403 3.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2237 -2.0392 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -0.6488 2.1618 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1992 0.4041 3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.4175 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3088 -0.2705 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -0.1015 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 1.2603 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4020 1.5824 -0.9082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4049 0.5882 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.4949 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -3.6675 2.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -4.0888 2.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3343 -2.9397 3.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 -1.8279 2.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0239 -0.7453 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6883 -4.9355 1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 -6.2971 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 -6.3557 3.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7395 -7.4643 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 -5.7860 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3784 -4.9632 4.1709 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7999 4.9593 -3.1721 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1463 6.3185 -2.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6702 3.8861 -6.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 3.3522 -4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5473 4.8845 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 5.6543 -5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 2.7521 -4.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 3.2768 -6.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 3.4096 -4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 4.8540 -5.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 5.3312 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 3.7265 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 4.3666 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 2.7526 -2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 3.1398 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 3.6155 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 0.7893 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.4703 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 2.3413 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 1.9594 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 1.3048 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1277 2.5456 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 0.8329 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 1.3609 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 -1.3297 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -1.7382 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -2.6825 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -0.4772 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.2712 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.0632 3.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -2.8062 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 1.4295 2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 0.2312 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 0.3671 3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.3335 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 -1.1602 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 0.5934 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -0.1639 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.9301 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.0050 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7954 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -0.4435 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 0.6317 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 0.4697 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.8227 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 2.1264 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3690 -2.5211 4.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3433 -3.3096 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9229 -2.2661 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9942 -1.1659 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 0.0596 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -0.3042 3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -6.9523 1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -6.5530 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -7.5055 4.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8297 -7.3497 5.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -8.4227 4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -4.6592 5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 4.3226 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 6.5015 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 15 34 1 0 29 28 1 0 44 45 1 0 48 47 1 0 47 45 1 0 15 17 1 0 34 33 1 0 33 32 1 0 32 31 1 0 17 31 1 0 48 39 1 0 45 46 1 1 17 18 1 6 31 29 1 0 24 19 1 0 19 18 1 0 12 11 1 0 24 29 1 0 35 36 1 6 15 16 1 6 39 43 1 6 17 16 1 0 10 49 1 0 24 25 1 6 49 5 1 0 35 37 1 0 5 6 1 0 29 30 1 1 6 8 1 0 4 2 1 0 8 9 1 0 2 3 2 0 9 10 1 0 2 1 1 0 49 50 1 0 6 7 1 0 19 20 1 0 5 4 1 0 20 21 1 0 13 12 1 0 21 22 1 0 43 44 1 0 21 23 2 0 26 27 1 0 45 48 1 0 28 27 1 0 26 24 1 0 13 14 1 0 12 35 1 0 26 41 1 0 27 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 35 34 1 0 41 42 1 0 15 14 1 0 26 76 1 1 48106 1 1 10 11 1 0 44101 1 0 44102 1 0 46103 1 0 46104 1 0 46105 1 0 28 78 1 0 28 79 1 0 10 59 1 1 6 55 1 1 7 56 1 0 5 54 1 6 49107 1 1 8 57 1 0 8 58 1 0 13 61 1 0 13 62 1 0 12 60 1 1 14 63 1 0 14 64 1 0 34 88 1 1 33 86 1 0 33 87 1 0 32 84 1 0 32 85 1 0 31 83 1 6 19 69 1 1 18 67 1 0 18 68 1 0 36 89 1 0 36 90 1 0 36 91 1 0 16 65 1 0 16 66 1 0 25 73 1 0 25 74 1 0 25 75 1 0 37 92 1 0 37 93 1 0 37 94 1 0 30 80 1 0 30 81 1 0 30 82 1 0 1 51 1 0 1 52 1 0 1 53 1 0 50108 1 0 22 70 1 0 22 71 1 0 22 72 1 0 27 77 1 1 40 95 1 0 40 96 1 0 41 97 1 6 42 98 1 0 42 99 1 0 42100 1 0 M END PDB for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 8.697 4.210 -5.043 0.00 0.00 C+0 HETATM 2 C UNK 0 7.431 4.934 -4.703 0.00 0.00 C+0 HETATM 3 O UNK 0 7.377 6.079 -4.277 0.00 0.00 O+0 HETATM 4 O UNK 0 6.356 4.131 -4.917 0.00 0.00 O+0 HETATM 5 C UNK 0 5.042 4.717 -4.677 0.00 0.00 C+0 HETATM 6 C UNK 0 4.018 3.734 -5.246 0.00 0.00 C+0 HETATM 7 O UNK 0 4.236 3.531 -6.648 0.00 0.00 O+0 HETATM 8 C UNK 0 2.598 4.253 -5.011 0.00 0.00 C+0 HETATM 9 O UNK 0 2.450 5.062 -3.844 0.00 0.00 O+0 HETATM 10 C UNK 0 3.326 4.698 -2.777 0.00 0.00 C+0 HETATM 11 O UNK 0 3.176 3.317 -2.434 0.00 0.00 O+0 HETATM 12 C UNK 0 2.201 3.053 -1.414 0.00 0.00 C+0 HETATM 13 C UNK 0 0.776 3.310 -1.919 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.276 2.951 -0.876 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.118 1.510 -0.419 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.838 0.468 -1.232 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.325 0.734 0.185 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.650 1.501 0.334 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.895 0.735 0.860 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.898 0.683 -0.182 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.590 1.833 -0.415 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.569 1.621 -1.529 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.443 2.886 0.188 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.583 -0.697 1.350 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.535 -1.665 0.125 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.559 -1.276 2.434 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.696 -2.340 3.171 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.224 -2.039 2.830 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.233 -0.649 2.162 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.199 0.404 3.314 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.053 -0.418 1.182 0.00 0.00 C+0 HETATM 32 C UNK 0 0.309 -0.271 1.874 0.00 0.00 C+0 HETATM 33 C UNK 0 1.422 -0.102 0.844 0.00 0.00 C+0 HETATM 34 C UNK 0 1.288 1.260 0.148 0.00 0.00 C+0 HETATM 35 C UNK 0 2.402 1.582 -0.908 0.00 0.00 C+0 HETATM 36 C UNK 0 2.405 0.588 -2.091 0.00 0.00 C+0 HETATM 37 C UNK 0 3.801 1.495 -0.248 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.979 -3.668 2.752 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.326 -4.089 2.955 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.334 -2.940 3.016 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.943 -1.828 2.029 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.024 -0.745 2.045 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.688 -4.936 1.839 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.392 -6.297 2.204 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.398 -6.356 3.689 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.739 -7.464 4.417 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.545 -5.786 4.341 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.378 -4.963 4.171 0.00 0.00 C+0 HETATM 49 C UNK 0 4.800 4.959 -3.172 0.00 0.00 C+0 HETATM 50 O UNK 0 5.146 6.319 -2.841 0.00 0.00 O+0 HETATM 51 H UNK 0 8.670 3.886 -6.086 0.00 0.00 H+0 HETATM 52 H UNK 0 8.822 3.352 -4.377 0.00 0.00 H+0 HETATM 53 H UNK 0 9.547 4.885 -4.911 0.00 0.00 H+0 HETATM 54 H UNK 0 4.998 5.654 -5.249 0.00 0.00 H+0 HETATM 55 H UNK 0 4.145 2.752 -4.775 0.00 0.00 H+0 HETATM 56 H UNK 0 5.171 3.277 -6.747 0.00 0.00 H+0 HETATM 57 H UNK 0 1.901 3.410 -4.947 0.00 0.00 H+0 HETATM 58 H UNK 0 2.261 4.854 -5.864 0.00 0.00 H+0 HETATM 59 H UNK 0 3.077 5.331 -1.917 0.00 0.00 H+0 HETATM 60 H UNK 0 2.399 3.727 -0.568 0.00 0.00 H+0 HETATM 61 H UNK 0 0.653 4.367 -2.181 0.00 0.00 H+0 HETATM 62 H UNK 0 0.599 2.753 -2.846 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.260 3.140 -1.316 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.185 3.615 -0.008 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.460 0.789 -2.063 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.339 -0.470 -1.451 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.458 2.341 1.012 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.908 1.959 -0.627 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.318 1.305 1.698 0.00 0.00 H+0 HETATM 70 H UNK 0 -7.128 2.546 -1.700 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.275 0.833 -1.257 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.035 1.361 -2.446 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.839 -1.330 -0.647 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.504 -1.738 -0.377 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.244 -2.683 0.400 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.753 -0.477 3.162 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.847 -2.271 4.256 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.606 -2.063 3.736 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.810 -2.806 2.164 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.112 1.430 2.950 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.343 0.231 3.976 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.078 0.367 3.962 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.964 -1.333 0.580 0.00 0.00 H+0 HETATM 84 H UNK 0 0.515 -1.160 2.481 0.00 0.00 H+0 HETATM 85 H UNK 0 0.325 0.593 2.548 0.00 0.00 H+0 HETATM 86 H UNK 0 2.380 -0.164 1.371 0.00 0.00 H+0 HETATM 87 H UNK 0 1.395 -0.930 0.129 0.00 0.00 H+0 HETATM 88 H UNK 0 1.408 2.005 0.951 0.00 0.00 H+0 HETATM 89 H UNK 0 3.229 0.795 -2.783 0.00 0.00 H+0 HETATM 90 H UNK 0 2.535 -0.444 -1.750 0.00 0.00 H+0 HETATM 91 H UNK 0 1.482 0.632 -2.675 0.00 0.00 H+0 HETATM 92 H UNK 0 4.048 0.470 0.047 0.00 0.00 H+0 HETATM 93 H UNK 0 4.592 1.823 -0.933 0.00 0.00 H+0 HETATM 94 H UNK 0 3.856 2.126 0.646 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.369 -2.521 4.032 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.343 -3.310 2.793 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.923 -2.266 1.028 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.994 -1.166 1.760 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.800 0.060 1.347 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.133 -0.304 3.042 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.146 -6.952 1.760 0.00 0.00 H+0 HETATM 102 H UNK 0 -4.409 -6.553 1.795 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.674 -7.505 4.171 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.830 -7.350 5.502 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.191 -8.423 4.141 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.800 -4.659 5.026 0.00 0.00 H+0 HETATM 107 H UNK 0 5.458 4.323 -2.569 0.00 0.00 H+0 HETATM 108 H UNK 0 6.030 6.502 -3.229 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 4 3 1 CONECT 3 2 CONECT 4 2 5 CONECT 5 49 6 4 54 CONECT 6 5 8 7 55 CONECT 7 6 56 CONECT 8 6 9 57 58 CONECT 9 8 10 CONECT 10 49 9 11 59 CONECT 11 12 10 CONECT 12 11 13 35 60 CONECT 13 12 14 61 62 CONECT 14 13 15 63 64 CONECT 15 34 17 16 14 CONECT 16 15 17 65 66 CONECT 17 15 31 18 16 CONECT 18 17 19 67 68 CONECT 19 24 18 20 69 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 70 71 72 CONECT 23 21 CONECT 24 19 29 25 26 CONECT 25 24 73 74 75 CONECT 26 27 24 41 76 CONECT 27 26 28 38 77 CONECT 28 29 27 78 79 CONECT 29 28 31 24 30 CONECT 30 29 80 81 82 CONECT 31 32 17 29 83 CONECT 32 33 31 84 85 CONECT 33 34 32 86 87 CONECT 34 15 33 35 88 CONECT 35 36 37 12 34 CONECT 36 35 89 90 91 CONECT 37 35 92 93 94 CONECT 38 27 39 CONECT 39 48 43 38 40 CONECT 40 39 41 95 96 CONECT 41 26 40 42 97 CONECT 42 41 98 99 100 CONECT 43 39 44 CONECT 44 45 43 101 102 CONECT 45 44 47 46 48 CONECT 46 45 103 104 105 CONECT 47 48 45 CONECT 48 47 39 45 106 CONECT 49 10 5 50 107 CONECT 50 49 108 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 5 CONECT 55 6 CONECT 56 7 CONECT 57 8 CONECT 58 8 CONECT 59 10 CONECT 60 12 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 14 CONECT 65 16 CONECT 66 16 CONECT 67 18 CONECT 68 18 CONECT 69 19 CONECT 70 22 CONECT 71 22 CONECT 72 22 CONECT 73 25 CONECT 74 25 CONECT 75 25 CONECT 76 26 CONECT 77 27 CONECT 78 28 CONECT 79 28 CONECT 80 30 CONECT 81 30 CONECT 82 30 CONECT 83 31 CONECT 84 32 CONECT 85 32 CONECT 86 33 CONECT 87 33 CONECT 88 34 CONECT 89 36 CONECT 90 36 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 37 CONECT 95 40 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 42 CONECT 101 44 CONECT 102 44 CONECT 103 46 CONECT 104 46 CONECT 105 46 CONECT 106 48 CONECT 107 49 CONECT 108 50 MASTER 0 0 0 0 0 0 0 0 108 0 232 0 END SMILES for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@]7(OC([H])([H])[C@@]8(O[C@]78[H])C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H] INCHI for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein)InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-29(43)30(47-21(3)41)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,34+,35+,36-,37-,38+,39-/m1/s1 3D Structure for NP0035041 (3'-O-acetyl-23-epi-26-deoxyactein) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H58O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 702.8820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 702.39791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,1'R,2R,3'R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4S,5R)-4-(acetyloxy)-3,5-dihydroxyoxan-2-yl]oxy}-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@]33C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]5(C([H])([H])[H])[C@]6([H])[C@@]([H])(O[C@]7(OC([H])([H])[C@@]8(O[C@]78[H])C([H])([H])[H])C([H])([H])[C@@]6([H])C([H])([H])[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H58O11/c1-19-13-39(32-35(7,50-32)18-45-39)49-23-14-34(6)25-10-9-24-33(4,5)26(48-31-29(43)30(47-21(3)41)22(42)16-44-31)11-12-37(24)17-38(25,37)15-27(46-20(2)40)36(34,8)28(19)23/h19,22-32,42-43H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,34+,35+,36-,37-,38+,39-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XWNQFUFACOQNOK-MJWZHMHISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 46184315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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