Showing NP-Card for Astraodoric acid D (NP0011069)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:52:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011069 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Astraodoric acid D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2E,5R,6S)-5-(acetyloxy)-6-[(2S,5R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Astraodoric acid D is found in Astraeus odoratus. It was first documented in 2012 (PMID: 22957940). Based on a literature review very few articles have been published on (2E,5R,6S)-5-(acetyloxy)-6-[(2S,5R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011069 (Astraodoric acid D)Mrv1652307012121363D 87 90 0 0 0 0 999 V2000 6.6106 -0.3814 -4.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -0.0781 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2945 -4.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.1769 -2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 0.1426 -1.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2904 1.4027 -0.6936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3135 2.0960 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.4207 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 2.0592 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 3.1335 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.4450 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.4431 3.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0239 -0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3791 -1.4080 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.3937 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 -2.6601 0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5348 -2.7883 0.7836 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1451 -1.9110 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0441 -2.6576 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.4747 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -0.2088 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.9239 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1395 0.2849 -0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8548 -0.7118 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9341 -0.3470 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.0591 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9562 -0.7758 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 1.4808 1.6704 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9153 2.4150 0.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3224 1.8353 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0934 2.7760 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 0.5988 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5160 -0.0480 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 1.0070 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.4102 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8684 -1.4077 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7331 -2.3239 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4080 -1.2613 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -0.5873 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 0.4765 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 0.4210 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 1.3193 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 2.1256 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.3815 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.0486 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.1686 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 2.7476 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.7967 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.8852 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.9062 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -1.0166 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.4803 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.6704 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -2.5750 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -3.5455 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.8705 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.5932 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -3.4091 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -2.0403 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.4129 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.5031 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.5960 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.1357 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 1.1152 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.7221 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -0.8799 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.5988 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.4227 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -0.1551 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -1.4296 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.8902 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 1.5089 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 3.3419 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 2.7636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.6347 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.8123 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -0.7004 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.7229 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.6898 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 1.1667 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.2322 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.9417 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.9928 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -0.8430 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -2.0224 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -3.0650 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -2.8131 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 21 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 24 15 1 0 0 0 0 35 26 1 0 0 0 0 24 18 1 0 0 0 0 37 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 6 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 1 0 0 0 31 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 1 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 M END 3D MOL for NP0011069 (Astraodoric acid D)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 6.6106 -0.3814 -4.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -0.0781 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2945 -4.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.1769 -2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 0.1426 -1.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2904 1.4027 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 2.0960 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.4207 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 2.0592 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 3.1335 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.4450 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.4431 3.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0239 -0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3791 -1.4080 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.3937 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 -2.6601 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -2.7883 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -1.9110 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0441 -2.6576 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.4747 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -0.2088 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.9239 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 0.2849 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -0.7118 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9341 -0.3470 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.0591 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9562 -0.7758 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 1.4808 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 2.4150 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.8353 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0934 2.7760 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 0.5988 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5160 -0.0480 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 1.0070 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.4102 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8684 -1.4077 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -2.3239 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.2613 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -0.5873 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 0.4765 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 0.4210 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 1.3193 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 2.1256 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.3815 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.0486 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.1686 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 2.7476 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.7967 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.8852 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.9062 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -1.0166 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.4803 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.6704 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -2.5750 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -3.5455 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.8705 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.5932 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -3.4091 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -2.0403 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.4129 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.5031 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.5960 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.1357 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 1.1152 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.7221 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -0.8799 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.5988 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.4227 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -0.1551 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -1.4296 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.8902 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 1.5089 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 3.3419 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 2.7636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.6347 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.8123 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -0.7004 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.7229 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.6898 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 1.1667 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.2322 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.9417 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.9928 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -0.8430 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -2.0224 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -3.0650 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -2.8131 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 21 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 24 15 1 0 35 26 1 0 24 18 1 0 37 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 12 48 1 0 13 49 1 6 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 6 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 19 58 1 0 19 59 1 0 19 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 30 75 1 1 31 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 1 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 M END 3D SDF for NP0011069 (Astraodoric acid D)Mrv1652307012121363D 87 90 0 0 0 0 999 V2000 6.6106 -0.3814 -4.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -0.0781 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2945 -4.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.1769 -2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 0.1426 -1.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2904 1.4027 -0.6936 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3135 2.0960 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.4207 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 2.0592 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 3.1335 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.4450 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.4431 3.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0239 -0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3791 -1.4080 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.3937 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 -2.6601 0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5348 -2.7883 0.7836 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1451 -1.9110 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0441 -2.6576 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.4747 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -0.2088 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.9239 -0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1395 0.2849 -0.9148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8548 -0.7118 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9341 -0.3470 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.0591 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9562 -0.7758 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 1.4808 1.6704 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9153 2.4150 0.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3224 1.8353 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0934 2.7760 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 0.5988 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5160 -0.0480 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 1.0070 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.4102 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8684 -1.4077 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7331 -2.3239 -0.0766 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4080 -1.2613 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -0.5873 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 0.4765 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 0.4210 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 1.3193 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 2.1256 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.3815 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.0486 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.1686 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 2.7476 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.7967 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.8852 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.9062 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -1.0166 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.4803 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.6704 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -2.5750 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -3.5455 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.8705 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.5932 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -3.4091 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -2.0403 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.4129 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.5031 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.5960 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.1357 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 1.1152 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.7221 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -0.8799 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.5988 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.4227 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -0.1551 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -1.4296 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.8902 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 1.5089 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 3.3419 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 2.7636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.6347 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.8123 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -0.7004 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.7229 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.6898 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 1.1667 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.2322 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.9417 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.9928 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -0.8430 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -2.0224 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -3.0650 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -2.8131 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 21 26 1 0 0 0 0 26 27 1 1 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 24 15 1 0 0 0 0 35 26 1 0 0 0 0 24 18 1 0 0 0 0 37 20 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 5 41 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 6 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 6 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 1 0 0 0 31 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 34 82 1 0 0 0 0 35 83 1 1 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 M END > <DATABASE_ID> NP0011069 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25+,26+,27+,30+,31+,32-/m0/s1 > <INCHI_KEY> CGUIKBMPCLUENM-JWUDAZHYSA-N > <FORMULA> C32H50O5 > <MOLECULAR_WEIGHT> 514.747 > <EXACT_MASS> 514.36582471 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 87 > <JCHEM_AVERAGE_POLARIZABILITY> 59.84023310090059 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,5R)-5-(acetyloxy)-6-[(2S,5R,7S,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <ALOGPS_LOGP> 6.41 > <JCHEM_LOGP> 6.030725733333334 > <ALOGPS_LOGS> -5.71 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.553786825962863 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.562923779754087 > <JCHEM_PKA_STRONGEST_BASIC> -0.8069752193861198 > <JCHEM_POLAR_SURFACE_AREA> 83.83000000000001 > <JCHEM_REFRACTIVITY> 147.00590000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.00e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5R)-5-(acetyloxy)-6-[(2S,5R,7S,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011069 (Astraodoric acid D)RDKit 3D 87 90 0 0 0 0 0 0 0 0999 V2000 6.6106 -0.3814 -4.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -0.0781 -3.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 0.2945 -4.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.1769 -2.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 0.1426 -1.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2904 1.4027 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 2.0960 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 2.4207 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 2.0592 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 3.1335 2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.4450 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.4431 3.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -1.0239 -0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3791 -1.4080 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 -1.3937 -0.5657 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 -2.6601 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -2.7883 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 -1.9110 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0441 -2.6576 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -1.4747 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -0.2088 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.9239 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 0.2849 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -0.7118 -0.1162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9341 -0.3470 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.0591 1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9562 -0.7758 2.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 1.4808 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 2.4150 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.8353 0.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0934 2.7760 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 0.5988 -0.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5160 -0.0480 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 1.0070 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -0.4102 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8684 -1.4077 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -2.3239 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4080 -1.2613 -4.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -0.5873 -3.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 0.4765 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 0.4210 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 1.3193 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 2.1256 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.3815 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 1.0486 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 2.1686 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 2.7476 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 3.7967 3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.8852 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.9062 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 -1.0166 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -2.4803 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.6704 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -2.5750 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -3.5455 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -3.8705 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -2.5932 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -3.4091 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 -2.0403 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -3.4129 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 1.5031 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.5960 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.1357 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 1.1152 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 0.7221 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -0.8799 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.5988 1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.4227 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9254 -0.1551 3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 -1.4296 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 1.8902 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 1.5089 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 3.3419 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 2.7636 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.6347 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0326 2.8123 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -0.7004 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -0.7229 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 0.6898 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 1.1667 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.2322 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 1.9417 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 -0.9928 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -0.8430 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -2.0224 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -3.0650 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -2.8131 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 21 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 35 36 1 0 36 37 1 0 24 15 1 0 35 26 1 0 24 18 1 0 37 20 1 0 1 38 1 0 1 39 1 0 1 40 1 0 5 41 1 6 6 42 1 0 6 43 1 0 7 44 1 0 9 45 1 0 9 46 1 0 9 47 1 0 12 48 1 0 13 49 1 6 14 50 1 0 14 51 1 0 14 52 1 0 15 53 1 6 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 19 58 1 0 19 59 1 0 19 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 27 68 1 0 27 69 1 0 27 70 1 0 28 71 1 0 28 72 1 0 29 73 1 0 29 74 1 0 30 75 1 1 31 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 34 80 1 0 34 81 1 0 34 82 1 0 35 83 1 1 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 M END PDB for NP0011069 (Astraodoric acid D)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 6.611 -0.381 -4.132 0.00 0.00 C+0 HETATM 2 C UNK 0 5.357 -0.078 -3.424 0.00 0.00 C+0 HETATM 3 O UNK 0 4.369 0.295 -4.108 0.00 0.00 O+0 HETATM 4 O UNK 0 5.197 -0.177 -2.055 0.00 0.00 O+0 HETATM 5 C UNK 0 3.911 0.143 -1.408 0.00 0.00 C+0 HETATM 6 C UNK 0 4.290 1.403 -0.694 0.00 0.00 C+0 HETATM 7 C UNK 0 3.313 2.096 0.099 0.00 0.00 C+0 HETATM 8 C UNK 0 3.544 2.421 1.377 0.00 0.00 C+0 HETATM 9 C UNK 0 4.839 2.059 1.996 0.00 0.00 C+0 HETATM 10 C UNK 0 2.551 3.134 2.165 0.00 0.00 C+0 HETATM 11 O UNK 0 1.475 3.445 1.643 0.00 0.00 O+0 HETATM 12 O UNK 0 2.838 3.443 3.477 0.00 0.00 O+0 HETATM 13 C UNK 0 3.434 -1.024 -0.623 0.00 0.00 C+0 HETATM 14 C UNK 0 4.379 -1.408 0.496 0.00 0.00 C+0 HETATM 15 C UNK 0 2.037 -1.394 -0.566 0.00 0.00 C+0 HETATM 16 C UNK 0 1.971 -2.660 0.323 0.00 0.00 C+0 HETATM 17 C UNK 0 0.535 -2.788 0.784 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.145 -1.911 -0.200 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.044 -2.658 -1.489 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.512 -1.475 0.039 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.829 -0.209 0.395 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.920 0.924 -0.030 0.00 0.00 C+0 HETATM 23 C UNK 0 0.140 0.285 -0.915 0.00 0.00 C+0 HETATM 24 C UNK 0 0.855 -0.712 -0.116 0.00 0.00 C+0 HETATM 25 C UNK 0 0.934 -0.347 1.328 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.060 0.059 1.194 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.956 -0.776 2.469 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.145 1.481 1.670 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.915 2.415 0.827 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.322 1.835 0.620 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.093 2.776 -0.024 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.133 0.599 -0.190 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.516 -0.048 -0.402 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.691 1.007 -1.575 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.275 -0.410 0.464 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.868 -1.408 -0.584 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.733 -2.324 -0.077 0.00 0.00 C+0 HETATM 38 H UNK 0 6.408 -1.261 -4.797 0.00 0.00 H+0 HETATM 39 H UNK 0 7.411 -0.587 -3.406 0.00 0.00 H+0 HETATM 40 H UNK 0 6.832 0.477 -4.804 0.00 0.00 H+0 HETATM 41 H UNK 0 3.291 0.421 -2.252 0.00 0.00 H+0 HETATM 42 H UNK 0 5.301 1.319 -0.203 0.00 0.00 H+0 HETATM 43 H UNK 0 4.552 2.126 -1.543 0.00 0.00 H+0 HETATM 44 H UNK 0 2.372 2.381 -0.299 0.00 0.00 H+0 HETATM 45 H UNK 0 5.169 1.049 1.793 0.00 0.00 H+0 HETATM 46 H UNK 0 4.785 2.169 3.101 0.00 0.00 H+0 HETATM 47 H UNK 0 5.651 2.748 1.674 0.00 0.00 H+0 HETATM 48 H UNK 0 3.754 3.797 3.786 0.00 0.00 H+0 HETATM 49 H UNK 0 3.843 -1.885 -1.341 0.00 0.00 H+0 HETATM 50 H UNK 0 5.343 -0.906 0.251 0.00 0.00 H+0 HETATM 51 H UNK 0 4.086 -1.017 1.479 0.00 0.00 H+0 HETATM 52 H UNK 0 4.665 -2.480 0.532 0.00 0.00 H+0 HETATM 53 H UNK 0 1.746 -1.670 -1.638 0.00 0.00 H+0 HETATM 54 H UNK 0 2.572 -2.575 1.215 0.00 0.00 H+0 HETATM 55 H UNK 0 2.342 -3.546 -0.226 0.00 0.00 H+0 HETATM 56 H UNK 0 0.242 -3.870 0.628 0.00 0.00 H+0 HETATM 57 H UNK 0 0.376 -2.593 1.834 0.00 0.00 H+0 HETATM 58 H UNK 0 0.807 -3.409 -1.535 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.099 -2.040 -2.401 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.871 -3.413 -1.443 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.515 1.503 0.784 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.486 1.596 -0.726 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.460 -0.136 -1.783 0.00 0.00 H+0 HETATM 64 H UNK 0 0.672 1.115 -1.350 0.00 0.00 H+0 HETATM 65 H UNK 0 1.205 0.722 1.413 0.00 0.00 H+0 HETATM 66 H UNK 0 1.747 -0.880 1.897 0.00 0.00 H+0 HETATM 67 H UNK 0 0.036 -0.599 1.926 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.864 -1.423 2.613 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.925 -0.155 3.391 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.092 -1.430 2.514 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.139 1.890 1.870 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.640 1.509 2.692 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.100 3.342 1.447 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.467 2.764 -0.098 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.753 1.635 1.616 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.033 2.812 0.290 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.769 -0.700 0.453 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.398 -0.723 -1.284 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.274 0.690 -0.661 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.627 1.167 -1.695 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.037 0.232 -2.293 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.243 1.942 -1.828 0.00 0.00 H+0 HETATM 83 H UNK 0 -4.951 -0.993 1.163 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.413 -0.843 -1.424 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.717 -2.022 -0.943 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.714 -3.065 -0.895 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.040 -2.813 0.850 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 13 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 CONECT 8 7 9 10 CONECT 9 8 45 46 47 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 48 CONECT 13 5 14 15 49 CONECT 14 13 50 51 52 CONECT 15 13 16 24 53 CONECT 16 15 17 54 55 CONECT 17 16 18 56 57 CONECT 18 17 19 20 24 CONECT 19 18 58 59 60 CONECT 20 18 21 37 CONECT 21 20 22 26 CONECT 22 21 23 61 62 CONECT 23 22 24 63 64 CONECT 24 23 25 15 18 CONECT 25 24 65 66 67 CONECT 26 21 27 28 35 CONECT 27 26 68 69 70 CONECT 28 26 29 71 72 CONECT 29 28 30 73 74 CONECT 30 29 31 32 75 CONECT 31 30 76 CONECT 32 30 33 34 35 CONECT 33 32 77 78 79 CONECT 34 32 80 81 82 CONECT 35 32 36 26 83 CONECT 36 35 37 84 85 CONECT 37 36 20 86 87 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 12 CONECT 49 13 CONECT 50 14 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 25 CONECT 66 25 CONECT 67 25 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 28 CONECT 73 29 CONECT 74 29 CONECT 75 30 CONECT 76 31 CONECT 77 33 CONECT 78 33 CONECT 79 33 CONECT 80 34 CONECT 81 34 CONECT 82 34 CONECT 83 35 CONECT 84 36 CONECT 85 36 CONECT 86 37 CONECT 87 37 MASTER 0 0 0 0 0 0 0 0 87 0 180 0 END SMILES for NP0011069 (Astraodoric acid D)[H]OC(=O)C(=C(/[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0011069 (Astraodoric acid D)InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25+,26+,27+,30+,31+,32-/m0/s1 3D Structure for NP0011069 (Astraodoric acid D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H50O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.7470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.36582 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5R)-5-(acetyloxy)-6-[(2S,5R,7S,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5R)-5-(acetyloxy)-6-[(2S,5R,7S,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]([C@@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)C1CC3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H50O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-27,34H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25+,26?,27+,30+,31+,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CGUIKBMPCLUENM-JWUDAZHYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA008596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437271 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139585497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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