Showing NP-Card for Cyathin V (NP0014203)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:26:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:16:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cyathin V | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cyathin V is found in Cyathus africanus. It was first documented in 2015 (PMID: 26022233). Based on a literature review very few articles have been published on (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-2,3,6,7-tetrol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014203 (Cyathin V)Mrv1652306242119533D 57 59 0 0 0 0 999 V2000 3.0057 2.4623 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.1235 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5265 2.8385 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.6479 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.1220 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.0215 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1351 1.3622 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5859 1.1761 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3402 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 0.3797 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9440 1.3230 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.6711 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5314 -0.5014 -1.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.3442 -1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2815 -0.9435 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -0.6923 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1547 -0.4190 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.1636 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5837 -2.5333 -0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3226 -1.5669 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1966 -1.8298 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.5382 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 -2.5492 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.1732 0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3008 0.2344 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 2.5169 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 1.7774 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 3.4992 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.5730 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.3601 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.6133 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.0967 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.6096 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.8169 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 2.0141 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 1.7970 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 0.5687 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -0.6474 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 2.2025 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.6899 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.3303 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 0.7524 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.2951 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -1.3010 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.4431 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.2103 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.7067 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -2.4302 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -3.4657 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.8749 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8757 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -2.5788 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.0765 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -1.6658 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -2.1164 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.2066 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.1879 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 4 1 0 0 0 0 20 5 1 0 0 0 0 16 6 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 6 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 1 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 1 0 0 0 13 41 1 0 0 0 0 14 42 1 6 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 6 0 0 0 23 55 1 0 0 0 0 24 56 1 1 0 0 0 25 57 1 0 0 0 0 M END 3D MOL for NP0014203 (Cyathin V)RDKit 3D 57 59 0 0 0 0 0 0 0 0999 V2000 3.0057 2.4623 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.1235 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5265 2.8385 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.6479 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.1220 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.0215 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1351 1.3622 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 1.1761 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3402 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 0.3797 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.3230 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.6711 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5314 -0.5014 -1.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.3442 -1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2815 -0.9435 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -0.6923 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1547 -0.4190 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.1636 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.5333 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -1.5669 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1966 -1.8298 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.5382 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 -2.5492 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.1732 0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3008 0.2344 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 2.5169 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 1.7774 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 3.4992 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.5730 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.3601 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.6133 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.0967 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.6096 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.8169 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 2.0141 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 1.7970 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 0.5687 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -0.6474 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 2.2025 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.6899 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.3303 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 0.7524 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.2951 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -1.3010 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.4431 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.2103 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.7067 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -2.4302 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -3.4657 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.8749 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8757 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -2.5788 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.0765 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -1.6658 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -2.1164 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.2066 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.1879 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 4 1 0 20 5 1 0 16 6 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 6 3 30 1 0 3 31 1 0 3 32 1 0 6 33 1 1 7 34 1 0 7 35 1 0 8 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 12 40 1 1 13 41 1 0 14 42 1 6 15 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 21 52 1 0 21 53 1 0 22 54 1 6 23 55 1 0 24 56 1 1 25 57 1 0 M END 3D SDF for NP0014203 (Cyathin V)Mrv1652306242119533D 57 59 0 0 0 0 999 V2000 3.0057 2.4623 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.1235 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5265 2.8385 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.6479 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.1220 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.0215 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1351 1.3622 0.3693 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5859 1.1761 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3402 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 0.3797 0.8998 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9440 1.3230 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.6711 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5314 -0.5014 -1.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.3442 -1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2815 -0.9435 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -0.6923 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1547 -0.4190 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.1636 -0.7531 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5837 -2.5333 -0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3226 -1.5669 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1966 -1.8298 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.5382 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 -2.5492 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.1732 0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3008 0.2344 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 2.5169 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 1.7774 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 3.4992 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.5730 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.3601 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.6133 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.0967 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.6096 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.8169 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 2.0141 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 1.7970 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 0.5687 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -0.6474 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 2.2025 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.6899 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.3303 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 0.7524 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.2951 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -1.3010 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.4431 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.2103 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.7067 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -2.4302 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -3.4657 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.8749 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8757 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -2.5788 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.0765 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -1.6658 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -2.1164 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.2066 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.1879 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 6 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 4 1 0 0 0 0 20 5 1 0 0 0 0 16 6 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 6 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 6 33 1 1 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 1 0 0 0 13 41 1 0 0 0 0 14 42 1 6 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 6 0 0 0 23 55 1 0 0 0 0 24 56 1 1 0 0 0 25 57 1 0 0 0 0 M END > <DATABASE_ID> NP0014203 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C3=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1 > <INCHI_KEY> QHJHSSDSBVKONF-HPWGRUBNSA-N > <FORMULA> C20H32O5 > <MOLECULAR_WEIGHT> 352.471 > <EXACT_MASS> 352.22497413 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 57 > <JCHEM_AVERAGE_POLARIZABILITY> 38.84246341019306 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-2,3,6,7-tetrol > <ALOGPS_LOGP> 1.25 > <JCHEM_LOGP> 0.13682905199999984 > <ALOGPS_LOGS> -2.31 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.56408785035562 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.999043757883818 > <JCHEM_PKA_STRONGEST_BASIC> -2.761482032508102 > <JCHEM_POLAR_SURFACE_AREA> 101.15 > <JCHEM_REFRACTIVITY> 96.45109999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.73e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H,10H,10aH-cyclohepta[e]indene-2,3,6,7-tetrol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014203 (Cyathin V)RDKit 3D 57 59 0 0 0 0 0 0 0 0999 V2000 3.0057 2.4623 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 2.1235 0.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5265 2.8385 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9834 0.6479 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.1220 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 0.0215 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1351 1.3622 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 1.1761 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3402 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 0.3797 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.3230 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.6711 -0.8025 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5314 -0.5014 -1.5975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.3442 -1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2815 -0.9435 -2.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 -0.6923 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1547 -0.4190 -2.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.1636 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -2.5333 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -1.5669 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1966 -1.8298 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -1.5382 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4195 -2.5492 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -0.1732 0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3008 0.2344 -0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 2.5169 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 1.7774 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 3.4992 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 2.5730 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.3601 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 3.6133 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 2.0967 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.6096 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 1.8169 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 2.0141 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 1.7970 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 0.5687 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 -0.6474 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 2.2025 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4107 -1.6899 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 -0.3303 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 0.7524 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -0.2951 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -1.3010 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.4431 -2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -0.2103 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -2.7067 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -2.4302 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -3.4657 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -2.8749 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8757 2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9218 -2.5788 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.0765 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -1.6658 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -2.1164 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.2066 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 0.1879 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 4 1 0 20 5 1 0 16 6 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 6 3 30 1 0 3 31 1 0 3 32 1 0 6 33 1 1 7 34 1 0 7 35 1 0 8 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 12 40 1 1 13 41 1 0 14 42 1 6 15 43 1 0 17 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 21 51 1 0 21 52 1 0 21 53 1 0 22 54 1 6 23 55 1 0 24 56 1 1 25 57 1 0 M END PDB for NP0014203 (Cyathin V)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 3.006 2.462 -0.876 0.00 0.00 C+0 HETATM 2 C UNK 0 1.992 2.123 0.239 0.00 0.00 C+0 HETATM 3 C UNK 0 2.527 2.838 1.463 0.00 0.00 C+0 HETATM 4 C UNK 0 1.983 0.648 0.433 0.00 0.00 C+0 HETATM 5 C UNK 0 0.913 -0.122 0.399 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.552 0.022 0.198 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.135 1.362 0.369 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.586 1.176 0.777 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.493 0.340 0.291 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.869 0.380 0.900 0.00 0.00 C+0 HETATM 11 O UNK 0 -4.944 1.323 1.903 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.373 -0.671 -0.803 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.531 -0.501 -1.597 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.206 -0.344 -1.669 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.281 -0.944 -2.924 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.871 -0.692 -1.075 0.00 0.00 C+0 HETATM 17 C UNK 0 0.155 -0.419 -2.183 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.751 -2.164 -0.753 0.00 0.00 C+0 HETATM 19 C UNK 0 0.584 -2.533 -0.245 0.00 0.00 C+0 HETATM 20 C UNK 0 1.323 -1.567 0.599 0.00 0.00 C+0 HETATM 21 C UNK 0 1.197 -1.830 2.085 0.00 0.00 C+0 HETATM 22 C UNK 0 2.797 -1.538 0.242 0.00 0.00 C+0 HETATM 23 O UNK 0 3.420 -2.549 0.960 0.00 0.00 O+0 HETATM 24 C UNK 0 3.200 -0.173 0.718 0.00 0.00 C+0 HETATM 25 O UNK 0 4.301 0.234 -0.017 0.00 0.00 O+0 HETATM 26 H UNK 0 4.043 2.517 -0.439 0.00 0.00 H+0 HETATM 27 H UNK 0 2.925 1.777 -1.719 0.00 0.00 H+0 HETATM 28 H UNK 0 2.784 3.499 -1.202 0.00 0.00 H+0 HETATM 29 H UNK 0 1.070 2.573 -0.081 0.00 0.00 H+0 HETATM 30 H UNK 0 1.668 3.360 1.979 0.00 0.00 H+0 HETATM 31 H UNK 0 3.258 3.613 1.238 0.00 0.00 H+0 HETATM 32 H UNK 0 2.887 2.097 2.234 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.015 -0.610 1.029 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.675 1.817 1.286 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.176 2.014 -0.500 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.973 1.797 1.576 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.615 0.569 0.108 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.032 -0.647 1.316 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.095 2.203 1.478 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.411 -1.690 -0.418 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.321 -0.330 -2.531 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.208 0.752 -1.846 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.283 -0.295 -3.665 0.00 0.00 H+0 HETATM 44 H UNK 0 0.175 -1.301 -2.854 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.205 0.443 -2.777 0.00 0.00 H+0 HETATM 46 H UNK 0 1.105 -0.210 -1.695 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.922 -2.707 -1.718 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.553 -2.430 -0.028 0.00 0.00 H+0 HETATM 49 H UNK 0 0.443 -3.466 0.384 0.00 0.00 H+0 HETATM 50 H UNK 0 1.246 -2.875 -1.081 0.00 0.00 H+0 HETATM 51 H UNK 0 1.466 -0.876 2.626 0.00 0.00 H+0 HETATM 52 H UNK 0 1.922 -2.579 2.449 0.00 0.00 H+0 HETATM 53 H UNK 0 0.149 -2.076 2.349 0.00 0.00 H+0 HETATM 54 H UNK 0 2.954 -1.666 -0.849 0.00 0.00 H+0 HETATM 55 H UNK 0 4.053 -2.116 1.599 0.00 0.00 H+0 HETATM 56 H UNK 0 3.413 -0.207 1.808 0.00 0.00 H+0 HETATM 57 H UNK 0 5.120 0.188 0.511 0.00 0.00 H+0 CONECT 1 2 26 27 28 CONECT 2 1 3 4 29 CONECT 3 2 30 31 32 CONECT 4 2 5 24 CONECT 5 4 6 20 CONECT 6 5 7 16 33 CONECT 7 6 8 34 35 CONECT 8 7 9 36 CONECT 9 8 10 12 CONECT 10 9 11 37 38 CONECT 11 10 39 CONECT 12 9 13 14 40 CONECT 13 12 41 CONECT 14 12 15 16 42 CONECT 15 14 43 CONECT 16 14 17 18 6 CONECT 17 16 44 45 46 CONECT 18 16 19 47 48 CONECT 19 18 20 49 50 CONECT 20 19 21 22 5 CONECT 21 20 51 52 53 CONECT 22 20 23 24 54 CONECT 23 22 55 CONECT 24 22 25 4 56 CONECT 25 24 57 CONECT 26 1 CONECT 27 1 CONECT 28 1 CONECT 29 2 CONECT 30 3 CONECT 31 3 CONECT 32 3 CONECT 33 6 CONECT 34 7 CONECT 35 7 CONECT 36 8 CONECT 37 10 CONECT 38 10 CONECT 39 11 CONECT 40 12 CONECT 41 13 CONECT 42 14 CONECT 43 15 CONECT 44 17 CONECT 45 17 CONECT 46 17 CONECT 47 18 CONECT 48 18 CONECT 49 19 CONECT 50 19 CONECT 51 21 CONECT 52 21 CONECT 53 21 CONECT 54 22 CONECT 55 23 CONECT 56 24 CONECT 57 25 MASTER 0 0 0 0 0 0 0 0 57 0 118 0 END SMILES for NP0014203 (Cyathin V)[H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C3=C(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0014203 (Cyathin V)InChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1 3D Structure for NP0014203 (Cyathin V) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H32O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 352.4710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 352.22497 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-1-(propan-2-yl)-2H,3H,3aH,4H,5H,5aH,6H,7H,10H,10aH-cyclohepta[e]indene-2,3,6,7-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,3aR,5aR,6R,7R,10aR)-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-2H,3H,4H,5H,6H,7H,10H,10aH-cyclohepta[e]indene-2,3,6,7-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H32O5/c1-10(2)13-14-12-6-5-11(9-21)15(22)17(24)19(12,3)7-8-20(14,4)18(25)16(13)23/h5,10,12,15-18,21-25H,6-9H2,1-4H3/t12-,15-,16+,17+,18-,19-,20-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QHJHSSDSBVKONF-HPWGRUBNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA014100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78441301 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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