Showing NP-Card for yunnanterpene C (NP0043386)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:48:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043386 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | yunnanterpene C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxolane]-3-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. yunnanterpene C is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). Based on a literature review very few articles have been published on (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxolane]-3-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043386 (yunnanterpene C)Mrv1652306212102483D 89 95 0 0 0 0 999 V2000 1.8578 -1.1326 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.3008 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.5467 4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.6338 2.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.1035 2.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4709 -0.4372 2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1964 -0.9920 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5106 -2.4824 0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 -1.5162 1.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2901 -1.4951 2.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3946 -2.5389 2.6215 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4454 -2.3538 1.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3884 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -2.3465 0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9627 -1.9560 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -3.7572 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -1.2784 0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0560 -1.0599 -1.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9955 0.0346 -1.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7845 -0.4361 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6464 0.6143 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2259 1.9986 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.8470 -1.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5548 1.2541 -1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4329 0.4464 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 0.5320 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9684 0.0161 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0705 0.7287 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7469 2.0195 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 1.0464 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4903 0.0525 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9341 -1.4008 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 1.8889 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.0241 -3.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7508 0.7257 -3.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8723 0.4668 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.7873 -4.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.2941 -2.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9056 -0.6862 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.9541 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -0.8505 6.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.1898 4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.1495 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.3806 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.2011 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -3.0416 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.0800 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -0.4954 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.6977 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.4773 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -3.5489 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 -1.4010 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -3.1421 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8173 -2.6381 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -1.9925 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -0.9432 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -4.1505 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -3.7656 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -4.4728 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -0.3157 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.7363 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -1.9789 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.3012 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.9264 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.2874 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.9325 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 2.7455 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 2.4314 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.6283 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.0588 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 2.3067 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 0.0946 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -1.0510 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.0872 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 2.7877 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.8220 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 2.4385 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.9966 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.7064 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -2.1412 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.5236 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 2.2059 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.8970 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.4665 -4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 1.2296 -5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.4980 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.8875 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.1927 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.3335 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 14 17 1 0 0 0 0 9 10 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 30 31 1 0 0 0 0 30 24 1 0 0 0 0 9 17 1 0 0 0 0 35 38 1 0 0 0 0 38 26 1 0 0 0 0 11 12 1 0 0 0 0 30 28 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 25 1 6 0 0 0 26 33 1 0 0 0 0 9 7 1 0 0 0 0 14 15 1 6 0 0 0 17 18 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 19 20 1 0 0 0 0 7 8 1 6 0 0 0 9 8 1 0 0 0 0 7 20 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 1 0 0 0 33 34 1 0 0 0 0 28 29 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 11 10 1 0 0 0 0 35 36 1 0 0 0 0 7 6 1 0 0 0 0 35 37 1 6 0 0 0 20 21 1 0 0 0 0 30 78 1 1 0 0 0 31 5 1 0 0 0 0 31 32 1 6 0 0 0 5 6 1 0 0 0 0 4 2 1 0 0 0 0 31 21 1 0 0 0 0 2 1 1 0 0 0 0 12 14 1 0 0 0 0 2 3 2 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 38 88 1 6 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 17 60 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 6 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 1 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 13 53 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 39 89 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 M END 3D MOL for NP0043386 (yunnanterpene C)RDKit 3D 89 95 0 0 0 0 0 0 0 0999 V2000 1.8578 -1.1326 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.3008 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.5467 4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.6338 2.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.1035 2.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4709 -0.4372 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -0.9920 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5106 -2.4824 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.5162 1.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2901 -1.4951 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 -2.5389 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -2.3538 1.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3884 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -2.3465 0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9627 -1.9560 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -3.7572 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -1.2784 0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0560 -1.0599 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 0.0346 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.4361 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6464 0.6143 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2259 1.9986 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.8470 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 1.2541 -1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4329 0.4464 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 0.5320 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9684 0.0161 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 0.7287 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7469 2.0195 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 1.0464 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4903 0.0525 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9341 -1.4008 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 1.8889 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.0241 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 0.7257 -3.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8723 0.4668 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.7873 -4.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.2941 -2.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9056 -0.6862 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.9541 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -0.8505 6.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.1898 4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.1495 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.3806 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.2011 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -3.0416 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.0800 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -0.4954 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.6977 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.4773 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -3.5489 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 -1.4010 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -3.1421 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8173 -2.6381 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -1.9925 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -0.9432 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -4.1505 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -3.7656 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -4.4728 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -0.3157 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.7363 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -1.9789 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.3012 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.9264 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.2874 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.9325 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 2.7455 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 2.4314 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.6283 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.0588 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 2.3067 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 0.0946 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -1.0510 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.0872 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 2.7877 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.8220 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 2.4385 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.9966 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.7064 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -2.1412 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.5236 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 2.2059 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.8970 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.4665 -4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 1.2296 -5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.4980 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.8875 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.1927 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.3335 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 14 17 1 0 9 10 1 1 21 23 1 0 23 24 1 0 30 31 1 0 30 24 1 0 9 17 1 0 35 38 1 0 38 26 1 0 11 12 1 0 30 28 1 0 24 25 1 0 26 27 1 0 27 28 1 0 26 25 1 6 26 33 1 0 9 7 1 0 14 15 1 6 17 18 1 0 14 16 1 0 18 19 1 0 12 13 1 0 19 20 1 0 7 8 1 6 9 8 1 0 7 20 1 0 5 4 1 0 21 22 1 1 33 34 1 0 28 29 1 0 34 35 1 0 38 39 1 0 11 10 1 0 35 36 1 0 7 6 1 0 35 37 1 6 20 21 1 0 30 78 1 1 31 5 1 0 31 32 1 6 5 6 1 0 4 2 1 0 31 21 1 0 2 1 1 0 12 14 1 0 2 3 2 0 34 82 1 0 34 83 1 0 38 88 1 6 11 50 1 0 11 51 1 0 12 52 1 1 10 48 1 0 10 49 1 0 17 60 1 1 18 61 1 0 18 62 1 0 19 63 1 0 19 64 1 0 20 65 1 6 5 43 1 1 6 44 1 0 6 45 1 0 23 69 1 0 23 70 1 0 24 71 1 1 27 72 1 0 27 73 1 0 28 74 1 1 15 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 16 59 1 0 13 53 1 0 8 46 1 0 8 47 1 0 22 66 1 0 22 67 1 0 22 68 1 0 29 75 1 0 29 76 1 0 29 77 1 0 39 89 1 0 36 84 1 0 36 85 1 0 36 86 1 0 37 87 1 0 32 79 1 0 32 80 1 0 32 81 1 0 1 40 1 0 1 41 1 0 1 42 1 0 M END 3D SDF for NP0043386 (yunnanterpene C)Mrv1652306212102483D 89 95 0 0 0 0 999 V2000 1.8578 -1.1326 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.3008 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.5467 4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.6338 2.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.1035 2.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4709 -0.4372 2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1964 -0.9920 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5106 -2.4824 0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6488 -1.5162 1.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2901 -1.4951 2.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3946 -2.5389 2.6215 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4454 -2.3538 1.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3884 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -2.3465 0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9627 -1.9560 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -3.7572 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -1.2784 0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0560 -1.0599 -1.3400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9955 0.0346 -1.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7845 -0.4361 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6464 0.6143 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2259 1.9986 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.8470 -1.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5548 1.2541 -1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4329 0.4464 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 0.5320 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9684 0.0161 -0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0705 0.7287 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7469 2.0195 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 1.0464 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4903 0.0525 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9341 -1.4008 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 1.8889 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.0241 -3.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7508 0.7257 -3.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8723 0.4668 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.7873 -4.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.2941 -2.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9056 -0.6862 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.9541 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -0.8505 6.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.1898 4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.1495 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.3806 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.2011 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -3.0416 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.0800 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -0.4954 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.6977 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.4773 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -3.5489 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 -1.4010 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -3.1421 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8173 -2.6381 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -1.9925 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -0.9432 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -4.1505 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -3.7656 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -4.4728 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -0.3157 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.7363 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -1.9789 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.3012 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.9264 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.2874 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.9325 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 2.7455 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 2.4314 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.6283 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.0588 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 2.3067 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 0.0946 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -1.0510 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.0872 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 2.7877 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.8220 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 2.4385 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.9966 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.7064 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -2.1412 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.5236 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 2.2059 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.8970 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.4665 -4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 1.2296 -5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.4980 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.8875 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.1927 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.3335 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 14 17 1 0 0 0 0 9 10 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 30 31 1 0 0 0 0 30 24 1 0 0 0 0 9 17 1 0 0 0 0 35 38 1 0 0 0 0 38 26 1 0 0 0 0 11 12 1 0 0 0 0 30 28 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 25 1 6 0 0 0 26 33 1 0 0 0 0 9 7 1 0 0 0 0 14 15 1 6 0 0 0 17 18 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 19 20 1 0 0 0 0 7 8 1 6 0 0 0 9 8 1 0 0 0 0 7 20 1 0 0 0 0 5 4 1 0 0 0 0 21 22 1 1 0 0 0 33 34 1 0 0 0 0 28 29 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 11 10 1 0 0 0 0 35 36 1 0 0 0 0 7 6 1 0 0 0 0 35 37 1 6 0 0 0 20 21 1 0 0 0 0 30 78 1 1 0 0 0 31 5 1 0 0 0 0 31 32 1 6 0 0 0 5 6 1 0 0 0 0 4 2 1 0 0 0 0 31 21 1 0 0 0 0 2 1 1 0 0 0 0 12 14 1 0 0 0 0 2 3 2 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 38 88 1 6 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 1 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 17 60 1 1 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 65 1 6 0 0 0 5 43 1 1 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 1 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 1 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 13 53 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 39 89 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 M END > <DATABASE_ID> NP0043386 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H50O7/c1-17-12-32(25(35)28(6,36)16-37-32)39-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(38-18(2)33)29(27,7)24(17)19/h17,19-25,34-36H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23-,24+,25-,27+,28+,29-,30-,31+,32+/m1/s1 > <INCHI_KEY> YBSNMEXSKLRCFF-KBMMCCIASA-N > <FORMULA> C32H50O7 > <MOLECULAR_WEIGHT> 546.745 > <EXACT_MASS> 546.35565395 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 89 > <JCHEM_AVERAGE_POLARIZABILITY> 62.1843051544677 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3-yl acetate > <ALOGPS_LOGP> 3.06 > <JCHEM_LOGP> 3.0919811783333326 > <ALOGPS_LOGS> -5.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.977904353522923 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.10059978906981 > <JCHEM_PKA_STRONGEST_BASIC> -0.8348820550247588 > <JCHEM_POLAR_SURFACE_AREA> 105.45000000000002 > <JCHEM_REFRACTIVITY> 144.103 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.77e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043386 (yunnanterpene C)RDKit 3D 89 95 0 0 0 0 0 0 0 0999 V2000 1.8578 -1.1326 4.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -0.3008 4.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 0.5467 4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -0.6338 2.8877 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.1035 2.0314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4709 -0.4372 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 -0.9920 0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5106 -2.4824 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.5162 1.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2901 -1.4951 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 -2.5389 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -2.3538 1.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4151 -3.3884 1.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8423 -2.3465 0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9627 -1.9560 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -3.7572 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -1.2784 0.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0560 -1.0599 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 0.0346 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -0.4361 -0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6464 0.6143 -0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2259 1.9986 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.8470 -1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 1.2541 -1.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4329 0.4464 -2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 0.5320 -1.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9684 0.0161 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 0.7287 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7469 2.0195 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 1.0464 0.2664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4903 0.0525 0.5788 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9341 -1.4008 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 1.8889 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.0241 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 0.7257 -3.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8723 0.4668 -4.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 0.7873 -4.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.2941 -2.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9056 -0.6862 -2.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.9541 4.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -0.8505 6.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -2.1898 4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.1495 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.3806 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.2011 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -3.0416 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -3.0800 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 -0.4954 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.6977 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -2.4773 3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 -3.5489 2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9596 -1.4010 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -3.1421 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8173 -2.6381 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -1.9925 -1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 -0.9432 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6045 -4.1505 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -3.7656 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1910 -4.4728 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -0.3157 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -0.7363 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -1.9789 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.3012 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.9264 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -1.2874 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 1.9325 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 2.7455 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 2.4314 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 1.6283 -2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.0588 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 2.3067 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0136 0.0946 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -1.0510 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 0.0872 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 2.7877 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 1.8220 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 2.4385 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 1.9966 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.7064 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -2.1412 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.5236 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 2.2059 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5473 2.8970 -3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.4665 -4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 1.2296 -5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.4980 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.8875 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -1.1927 -2.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2727 -1.3335 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 14 17 1 0 9 10 1 1 21 23 1 0 23 24 1 0 30 31 1 0 30 24 1 0 9 17 1 0 35 38 1 0 38 26 1 0 11 12 1 0 30 28 1 0 24 25 1 0 26 27 1 0 27 28 1 0 26 25 1 6 26 33 1 0 9 7 1 0 14 15 1 6 17 18 1 0 14 16 1 0 18 19 1 0 12 13 1 0 19 20 1 0 7 8 1 6 9 8 1 0 7 20 1 0 5 4 1 0 21 22 1 1 33 34 1 0 28 29 1 0 34 35 1 0 38 39 1 0 11 10 1 0 35 36 1 0 7 6 1 0 35 37 1 6 20 21 1 0 30 78 1 1 31 5 1 0 31 32 1 6 5 6 1 0 4 2 1 0 31 21 1 0 2 1 1 0 12 14 1 0 2 3 2 0 34 82 1 0 34 83 1 0 38 88 1 6 11 50 1 0 11 51 1 0 12 52 1 1 10 48 1 0 10 49 1 0 17 60 1 1 18 61 1 0 18 62 1 0 19 63 1 0 19 64 1 0 20 65 1 6 5 43 1 1 6 44 1 0 6 45 1 0 23 69 1 0 23 70 1 0 24 71 1 1 27 72 1 0 27 73 1 0 28 74 1 1 15 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 16 59 1 0 13 53 1 0 8 46 1 0 8 47 1 0 22 66 1 0 22 67 1 0 22 68 1 0 29 75 1 0 29 76 1 0 29 77 1 0 39 89 1 0 36 84 1 0 36 85 1 0 36 86 1 0 37 87 1 0 32 79 1 0 32 80 1 0 32 81 1 0 1 40 1 0 1 41 1 0 1 42 1 0 M END PDB for NP0043386 (yunnanterpene C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.858 -1.133 4.953 0.00 0.00 C+0 HETATM 2 C UNK 0 0.860 -0.301 4.207 0.00 0.00 C+0 HETATM 3 O UNK 0 0.144 0.547 4.720 0.00 0.00 O+0 HETATM 4 O UNK 0 0.875 -0.634 2.888 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.027 0.104 2.031 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.471 -0.437 2.190 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.196 -0.992 0.948 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.511 -2.482 0.955 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.649 -1.516 1.147 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.290 -1.495 2.527 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.395 -2.539 2.622 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.445 -2.354 1.527 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.415 -3.388 1.693 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.842 -2.346 0.086 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.963 -1.956 -0.909 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.361 -3.757 -0.316 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.690 -1.278 0.042 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.056 -1.060 -1.340 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.995 0.035 -1.258 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.785 -0.436 -0.441 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.646 0.614 -0.349 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.226 1.999 0.082 0.00 0.00 C+0 HETATM 23 C UNK 0 0.118 0.847 -1.670 0.00 0.00 C+0 HETATM 24 C UNK 0 1.555 1.254 -1.265 0.00 0.00 C+0 HETATM 25 O UNK 0 2.433 0.446 -2.043 0.00 0.00 O+0 HETATM 26 C UNK 0 3.808 0.532 -1.655 0.00 0.00 C+0 HETATM 27 C UNK 0 3.968 0.016 -0.228 0.00 0.00 C+0 HETATM 28 C UNK 0 3.071 0.729 0.795 0.00 0.00 C+0 HETATM 29 C UNK 0 3.747 2.019 1.290 0.00 0.00 C+0 HETATM 30 C UNK 0 1.657 1.046 0.266 0.00 0.00 C+0 HETATM 31 C UNK 0 0.490 0.053 0.579 0.00 0.00 C+0 HETATM 32 C UNK 0 0.934 -1.401 0.233 0.00 0.00 C+0 HETATM 33 O UNK 0 4.257 1.889 -1.787 0.00 0.00 O+0 HETATM 34 C UNK 0 4.951 2.024 -3.041 0.00 0.00 C+0 HETATM 35 C UNK 0 4.751 0.726 -3.821 0.00 0.00 C+0 HETATM 36 C UNK 0 5.872 0.467 -4.816 0.00 0.00 C+0 HETATM 37 O UNK 0 3.529 0.787 -4.576 0.00 0.00 O+0 HETATM 38 C UNK 0 4.624 -0.294 -2.688 0.00 0.00 C+0 HETATM 39 O UNK 0 5.906 -0.686 -2.187 0.00 0.00 O+0 HETATM 40 H UNK 0 2.860 -0.954 4.555 0.00 0.00 H+0 HETATM 41 H UNK 0 1.848 -0.851 6.009 0.00 0.00 H+0 HETATM 42 H UNK 0 1.593 -2.190 4.871 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.016 1.149 2.366 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.090 0.381 2.580 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.468 -1.201 2.977 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.443 -3.042 0.027 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.184 -3.080 1.801 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.699 -0.495 2.718 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.566 -1.698 3.322 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.877 -2.477 3.605 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.970 -3.549 2.570 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.960 -1.401 1.711 0.00 0.00 H+0 HETATM 53 H UNK 0 -8.205 -3.142 1.184 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.817 -2.638 -0.847 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.615 -1.992 -1.947 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.330 -0.943 -0.712 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.604 -4.151 0.368 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.935 -3.766 -1.324 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.191 -4.473 -0.319 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.162 -0.316 0.298 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.816 -0.736 -2.059 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.611 -1.979 -1.736 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.676 0.301 -2.272 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.454 0.926 -0.817 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.377 -1.287 -1.005 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.862 1.933 0.968 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.456 2.745 0.291 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.841 2.431 -0.716 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.343 1.628 -2.286 0.00 0.00 H+0 HETATM 70 H UNK 0 0.127 -0.059 -2.289 0.00 0.00 H+0 HETATM 71 H UNK 0 1.729 2.307 -1.519 0.00 0.00 H+0 HETATM 72 H UNK 0 5.014 0.095 0.095 0.00 0.00 H+0 HETATM 73 H UNK 0 3.717 -1.051 -0.218 0.00 0.00 H+0 HETATM 74 H UNK 0 3.001 0.087 1.680 0.00 0.00 H+0 HETATM 75 H UNK 0 3.791 2.788 0.513 0.00 0.00 H+0 HETATM 76 H UNK 0 4.767 1.822 1.637 0.00 0.00 H+0 HETATM 77 H UNK 0 3.192 2.438 2.137 0.00 0.00 H+0 HETATM 78 H UNK 0 1.372 1.997 0.735 0.00 0.00 H+0 HETATM 79 H UNK 0 1.808 -1.706 0.816 0.00 0.00 H+0 HETATM 80 H UNK 0 0.164 -2.141 0.460 0.00 0.00 H+0 HETATM 81 H UNK 0 1.192 -1.524 -0.823 0.00 0.00 H+0 HETATM 82 H UNK 0 6.004 2.206 -2.802 0.00 0.00 H+0 HETATM 83 H UNK 0 4.547 2.897 -3.563 0.00 0.00 H+0 HETATM 84 H UNK 0 6.859 0.467 -4.343 0.00 0.00 H+0 HETATM 85 H UNK 0 5.874 1.230 -5.604 0.00 0.00 H+0 HETATM 86 H UNK 0 5.728 -0.498 -5.316 0.00 0.00 H+0 HETATM 87 H UNK 0 2.795 0.888 -3.933 0.00 0.00 H+0 HETATM 88 H UNK 0 4.074 -1.193 -2.991 0.00 0.00 H+0 HETATM 89 H UNK 0 6.273 -1.333 -2.814 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 31 6 43 CONECT 6 7 5 44 45 CONECT 7 9 8 20 6 CONECT 8 7 9 46 47 CONECT 9 10 17 7 8 CONECT 10 9 11 48 49 CONECT 11 12 10 50 51 CONECT 12 11 13 14 52 CONECT 13 12 53 CONECT 14 17 15 16 12 CONECT 15 14 54 55 56 CONECT 16 14 57 58 59 CONECT 17 14 9 18 60 CONECT 18 17 19 61 62 CONECT 19 18 20 63 64 CONECT 20 19 7 21 65 CONECT 21 23 22 20 31 CONECT 22 21 66 67 68 CONECT 23 21 24 69 70 CONECT 24 23 30 25 71 CONECT 25 24 26 CONECT 26 38 27 25 33 CONECT 27 26 28 72 73 CONECT 28 30 27 29 74 CONECT 29 28 75 76 77 CONECT 30 31 24 28 78 CONECT 31 30 5 32 21 CONECT 32 31 79 80 81 CONECT 33 26 34 CONECT 34 33 35 82 83 CONECT 35 38 34 36 37 CONECT 36 35 84 85 86 CONECT 37 35 87 CONECT 38 35 26 39 88 CONECT 39 38 89 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 8 CONECT 47 8 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 13 CONECT 54 15 CONECT 55 15 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 18 CONECT 62 18 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 22 CONECT 67 22 CONECT 68 22 CONECT 69 23 CONECT 70 23 CONECT 71 24 CONECT 72 27 CONECT 73 27 CONECT 74 28 CONECT 75 29 CONECT 76 29 CONECT 77 29 CONECT 78 30 CONECT 79 32 CONECT 80 32 CONECT 81 32 CONECT 82 34 CONECT 83 34 CONECT 84 36 CONECT 85 36 CONECT 86 36 CONECT 87 37 CONECT 88 38 CONECT 89 39 MASTER 0 0 0 0 0 0 0 0 89 0 190 0 END SMILES for NP0043386 (yunnanterpene C)[H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H] INCHI for NP0043386 (yunnanterpene C)InChI=1S/C32H50O7/c1-17-12-32(25(35)28(6,36)16-37-32)39-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(38-18(2)33)29(27,7)24(17)19/h17,19-25,34-36H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23-,24+,25-,27+,28+,29-,30-,31+,32+/m1/s1 3D Structure for NP0043386 (yunnanterpene C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C32H50O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 546.7450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 546.35565 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,3R,3'R,4R,4'S,5R,6R,8S,10S,12S,13S,16R,18S,21R)-3',4',18-trihydroxy-4,4',6,12,17,17-hexamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxolane]-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[C@@]11O[C@@]2([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])[C@]6(C([H])([H])[C@@]46C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H50O7/c1-17-12-32(25(35)28(6,36)16-37-32)39-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(38-18(2)33)29(27,7)24(17)19/h17,19-25,34-36H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23-,24+,25-,27+,28+,29-,30-,31+,32+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YBSNMEXSKLRCFF-KBMMCCIASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 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 |
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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 | 58826931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71713400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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