Showing NP-Card for Purpurogemutantidin (NP0010980)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:45:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0010980 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Purpurogemutantidin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Purpurogemutantidin is found in Penicillium and Talaromyces purpureogenus. It was first documented in 2012 (PMID: 22822371). Based on a literature review very few articles have been published on Purpurogemutantidin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0010980 (Purpurogemutantidin)Mrv1652306242107433D 58 60 0 0 0 0 999 V2000 -0.6862 -3.5112 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -2.3752 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.3294 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8353 -1.1900 1.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4523 -0.4392 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4461 0.5875 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6666 -0.1828 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 1.4140 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.5231 -1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6838 2.1241 -1.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 0.9915 -1.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0057 0.0373 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7992 0.7877 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.1251 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 -1.1669 0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2933 -0.2470 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0572 1.0482 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.7473 1.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3489 0.3290 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.7431 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 0.8754 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 1.6635 0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2057 0.8691 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 0.6317 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.1428 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.6201 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -4.3777 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6101 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -2.2666 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -3.2628 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.6502 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.5826 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.2017 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -1.1334 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.4821 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.4356 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.3750 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.8770 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 1.7771 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 2.3404 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.0607 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.7641 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.7535 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.3662 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 1.2473 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 0.9754 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 0.2653 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.8454 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -1.2552 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.3050 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.2384 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.7099 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.0893 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.5861 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 2.5231 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 2.0809 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 0.0415 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 1.0548 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 14 2 1 0 0 0 0 25 16 1 0 0 0 0 12 5 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 6 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 M END 3D MOL for NP0010980 (Purpurogemutantidin)RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 -0.6862 -3.5112 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -2.3752 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.3294 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -1.1900 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.4392 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4461 0.5875 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6666 -0.1828 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 1.4140 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.5231 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 2.1241 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.9915 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 0.0373 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7992 0.7877 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.1251 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 -1.1669 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.2470 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0572 1.0482 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.7473 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.3290 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.7431 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 0.8754 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 1.6635 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 0.8691 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 0.6317 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.1428 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.6201 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -4.3777 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6101 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -2.2666 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -3.2628 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.6502 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.5826 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.2017 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -1.1334 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.4821 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.4356 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.3750 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.8770 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 1.7771 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 2.3404 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.0607 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.7641 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.7535 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.3662 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 1.2473 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 0.9754 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 0.2653 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.8454 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -1.2552 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.3050 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.2384 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.7099 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.0893 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.5861 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 2.5231 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 2.0809 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 0.0415 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 1.0548 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 26 2 0 14 2 1 0 25 16 1 0 12 5 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 6 7 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 6 15 50 1 0 15 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 24 58 1 0 M END 3D SDF for NP0010980 (Purpurogemutantidin)Mrv1652306242107433D 58 60 0 0 0 0 999 V2000 -0.6862 -3.5112 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -2.3752 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.3294 1.2804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8353 -1.1900 1.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4523 -0.4392 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4461 0.5875 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6666 -0.1828 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 1.4140 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.5231 -1.5756 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6838 2.1241 -1.2493 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7142 0.9915 -1.1898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0057 0.0373 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7992 0.7877 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.1251 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 -1.1669 0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2933 -0.2470 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0572 1.0482 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.7473 1.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3489 0.3290 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.7431 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 0.8754 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 1.6635 0.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2057 0.8691 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 0.6317 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.1428 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.6201 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -4.3777 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6101 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -2.2666 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -3.2628 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.6502 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.5826 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.2017 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -1.1334 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.4821 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.4356 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.3750 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.8770 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 1.7771 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 2.3404 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.0607 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.7641 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.7535 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.3662 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 1.2473 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 0.9754 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 0.2653 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.8454 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -1.2552 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.3050 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.2384 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.7099 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.0893 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.5861 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 2.5231 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 2.0809 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 0.0415 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 1.0548 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 14 2 1 0 0 0 0 25 16 1 0 0 0 0 12 5 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 6 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > <DATABASE_ID> NP0010980 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C1=C([H])C(=O)[C@@](O[H])(C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])C1=O > <INCHI_IDENTIFIER> InChI=1S/C22H32O4/c1-14-6-7-18-20(2,3)8-5-9-21(18,4)16(14)11-22(26)12-17(24)15(13-23)10-19(22)25/h10,16,18,23,26H,1,5-9,11-13H2,2-4H3/t16-,18-,21+,22+/m0/s1 > <INCHI_KEY> WNDYBUMSCQZGJO-FBRLZHCOSA-N > <FORMULA> C22H32O4 > <MOLECULAR_WEIGHT> 360.494 > <EXACT_MASS> 360.23005951 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 58 > <JCHEM_AVERAGE_POLARIZABILITY> 40.410662888931824 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5R)-5-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-5-hydroxy-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione > <ALOGPS_LOGP> 3.10 > <JCHEM_LOGP> 3.4489584236666673 > <ALOGPS_LOGS> -4.23 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.676953881367965 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.760856493556116 > <JCHEM_PKA_STRONGEST_BASIC> -2.831442347607614 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 102.13839999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.10e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R)-5-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-5-hydroxy-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0010980 (Purpurogemutantidin)RDKit 3D 58 60 0 0 0 0 0 0 0 0999 V2000 -0.6862 -3.5112 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 -2.3752 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.3294 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -1.1900 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.4392 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4461 0.5875 -0.4969 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6666 -0.1828 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 1.4140 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.5231 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6838 2.1241 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.9915 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 0.0373 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7992 0.7877 1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.1251 -0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 -1.1669 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 -0.2470 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0572 1.0482 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.7473 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.3290 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.7431 2.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 0.8754 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 1.6635 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2057 0.8691 1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 0.6317 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -0.1428 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 -0.6201 -1.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2618 -4.3777 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 -3.6101 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -2.2666 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -3.2628 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8913 -0.6502 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 -1.5826 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.2017 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -1.1334 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.4821 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 0.4356 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 2.3750 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.8770 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 1.7771 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 2.3404 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 1.0607 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 2.7641 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 2.7535 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.3662 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 1.2473 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 0.9754 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 0.2653 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.8454 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -1.2552 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 -1.3050 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6018 -2.2384 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 1.7099 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -1.0893 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.5861 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 2.5231 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 2.0809 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2591 0.0415 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 1.0548 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 26 2 0 14 2 1 0 25 16 1 0 12 5 1 0 1 27 1 0 1 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 6 7 34 1 0 7 35 1 0 7 36 1 0 8 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 13 46 1 0 13 47 1 0 13 48 1 0 14 49 1 6 15 50 1 0 15 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 24 58 1 0 M END PDB for NP0010980 (Purpurogemutantidin)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 -0.686 -3.511 -0.459 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.878 -2.375 0.184 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.848 -2.329 1.280 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.835 -1.190 1.101 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.452 -0.439 -0.130 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.446 0.588 -0.497 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.667 -0.183 -1.045 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.985 1.414 0.641 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.035 1.523 -1.576 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.684 2.124 -1.249 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.714 0.992 -1.190 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.006 0.037 -0.017 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.799 0.788 1.268 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.083 -1.125 -0.223 0.00 0.00 C+0 HETATM 15 C UNK 0 1.199 -1.167 0.453 0.00 0.00 C+0 HETATM 16 C UNK 0 2.293 -0.247 0.383 0.00 0.00 C+0 HETATM 17 O UNK 0 2.057 1.048 0.793 0.00 0.00 O+0 HETATM 18 C UNK 0 3.351 -0.747 1.415 0.00 0.00 C+0 HETATM 19 C UNK 0 4.349 0.329 1.605 0.00 0.00 C+0 HETATM 20 O UNK 0 4.664 0.743 2.740 0.00 0.00 O+0 HETATM 21 C UNK 0 4.942 0.875 0.383 0.00 0.00 C+0 HETATM 22 C UNK 0 6.197 1.664 0.483 0.00 0.00 C+0 HETATM 23 O UNK 0 7.206 0.869 1.036 0.00 0.00 O+0 HETATM 24 C UNK 0 4.315 0.632 -0.753 0.00 0.00 C+0 HETATM 25 C UNK 0 3.080 -0.143 -0.856 0.00 0.00 C+0 HETATM 26 O UNK 0 2.832 -0.620 -1.959 0.00 0.00 O+0 HETATM 27 H UNK 0 -1.262 -4.378 -0.147 0.00 0.00 H+0 HETATM 28 H UNK 0 0.023 -3.610 -1.284 0.00 0.00 H+0 HETATM 29 H UNK 0 -1.336 -2.267 2.280 0.00 0.00 H+0 HETATM 30 H UNK 0 -2.442 -3.263 1.312 0.00 0.00 H+0 HETATM 31 H UNK 0 -2.891 -0.650 2.032 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.880 -1.583 0.912 0.00 0.00 H+0 HETATM 33 H UNK 0 -2.430 -1.202 -0.966 0.00 0.00 H+0 HETATM 34 H UNK 0 -4.328 -1.133 -1.514 0.00 0.00 H+0 HETATM 35 H UNK 0 -5.262 -0.482 -0.156 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.268 0.436 -1.712 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.422 2.375 0.786 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.157 0.877 1.571 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.004 1.777 0.307 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.782 2.340 -1.650 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.959 1.061 -2.579 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.700 2.764 -0.363 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.398 2.753 -2.116 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.918 0.366 -2.115 0.00 0.00 H+0 HETATM 45 H UNK 0 0.330 1.247 -1.184 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.776 0.975 1.799 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.190 0.265 2.022 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.451 1.845 1.067 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.037 -1.255 -1.339 0.00 0.00 H+0 HETATM 50 H UNK 0 0.965 -1.305 1.572 0.00 0.00 H+0 HETATM 51 H UNK 0 1.602 -2.238 0.258 0.00 0.00 H+0 HETATM 52 H UNK 0 2.284 1.710 0.123 0.00 0.00 H+0 HETATM 53 H UNK 0 2.870 -1.089 2.328 0.00 0.00 H+0 HETATM 54 H UNK 0 3.856 -1.586 0.896 0.00 0.00 H+0 HETATM 55 H UNK 0 6.063 2.523 1.174 0.00 0.00 H+0 HETATM 56 H UNK 0 6.483 2.081 -0.497 0.00 0.00 H+0 HETATM 57 H UNK 0 7.259 0.042 0.485 0.00 0.00 H+0 HETATM 58 H UNK 0 4.791 1.055 -1.643 0.00 0.00 H+0 CONECT 1 2 27 28 CONECT 2 1 3 14 CONECT 3 2 4 29 30 CONECT 4 3 5 31 32 CONECT 5 4 6 12 33 CONECT 6 5 7 8 9 CONECT 7 6 34 35 36 CONECT 8 6 37 38 39 CONECT 9 6 10 40 41 CONECT 10 9 11 42 43 CONECT 11 10 12 44 45 CONECT 12 11 13 14 5 CONECT 13 12 46 47 48 CONECT 14 12 15 2 49 CONECT 15 14 16 50 51 CONECT 16 15 17 18 25 CONECT 17 16 52 CONECT 18 16 19 53 54 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 24 CONECT 22 21 23 55 56 CONECT 23 22 57 CONECT 24 21 25 58 CONECT 25 24 26 16 CONECT 26 25 CONECT 27 1 CONECT 28 1 CONECT 29 3 CONECT 30 3 CONECT 31 4 CONECT 32 4 CONECT 33 5 CONECT 34 7 CONECT 35 7 CONECT 36 7 CONECT 37 8 CONECT 38 8 CONECT 39 8 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 17 CONECT 53 18 CONECT 54 18 CONECT 55 22 CONECT 56 22 CONECT 57 23 CONECT 58 24 MASTER 0 0 0 0 0 0 0 0 58 0 120 0 END SMILES for NP0010980 (Purpurogemutantidin)[H]OC([H])([H])C1=C([H])C(=O)[C@@](O[H])(C([H])([H])[C@@]2([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])([H])C1=O INCHI for NP0010980 (Purpurogemutantidin)InChI=1S/C22H32O4/c1-14-6-7-18-20(2,3)8-5-9-21(18,4)16(14)11-22(26)12-17(24)15(13-23)10-19(22)25/h10,16,18,23,26H,1,5-9,11-13H2,2-4H3/t16-,18-,21+,22+/m0/s1 3D Structure for NP0010980 (Purpurogemutantidin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H32O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 360.4940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 360.23006 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5R)-5-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-5-hydroxy-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5R)-5-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-5-hydroxy-2-(hydroxymethyl)cyclohex-2-ene-1,4-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1(C)CCC[C@]2(C)[C@@H](C[C@@]3(O)CC(=O)C(CO)=CC3=O)C(=C)CC[C@@H]12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H32O4/c1-14-6-7-18-20(2,3)8-5-9-21(18,4)16(14)11-22(26)12-17(24)15(13-23)10-19(22)25/h10,16,18,23,26H,1,5-9,11-13H2,2-4H3/t16-,18-,21+,22+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WNDYBUMSCQZGJO-FBRLZHCOSA-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 | NPA028644 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 146684694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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