Showing NP-Card for Rhaphidecursinol A (NP0025753)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025753 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Rhaphidecursinol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Rhaphidecursinol A is found in Rhaphidophora decursiva. It was first documented in 2001 (Zhang, H.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025753 (Rhaphidecursinol A)Mrv1652306192119473D 60 61 0 0 0 0 999 V2000 2.7630 2.8809 -7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.0713 -6.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 2.4836 -4.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6542 2.3273 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.1992 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.0426 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -0.0094 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.8787 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 2.0155 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.9294 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 0.9137 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5816 1.4853 -3.1284 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1988 2.7070 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5372 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8432 -0.3828 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.1458 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.6915 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.2611 2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.0505 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.0724 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.9138 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.0764 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.6245 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -3.9883 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -4.5812 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -1.7695 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 3.1618 -3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 4.0599 -3.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 5.2261 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.3032 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 3.9157 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.5181 -8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.0407 -6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 3.5232 -4.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.8743 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.4535 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.3260 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -1.4563 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.5870 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.0184 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.7777 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 1.6950 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 3.2921 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 0.0378 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 1.4360 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.2205 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.1892 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.8053 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.1822 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -3.7565 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.5256 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -2.1250 4.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -4.3728 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -4.2578 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -5.6653 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -2.1581 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 5.8321 -3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 5.8274 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.9679 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 4.1637 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 30 27 2 0 0 0 0 27 9 1 0 0 0 0 23 20 2 0 0 0 0 6 7 1 0 0 0 0 14 11 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 0 0 0 0 11 10 1 0 0 0 0 17 18 1 0 0 0 0 20 17 1 0 0 0 0 23 24 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 26 23 1 0 0 0 0 18 19 1 0 0 0 0 9 6 2 0 0 0 0 21 22 1 0 0 0 0 17 16 2 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 4 3 1 0 0 0 0 16 15 1 0 0 0 0 3 2 1 0 0 0 0 5 4 2 0 0 0 0 2 1 2 3 0 0 0 15 26 2 0 0 0 0 7 8 1 0 0 0 0 4 30 1 0 0 0 0 28 29 1 0 0 0 0 15 14 1 0 0 0 0 12 13 1 0 0 0 0 26 56 1 0 0 0 0 16 46 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 11 40 1 6 0 0 0 5 36 1 0 0 0 0 30 60 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 2 33 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 13 43 1 0 0 0 0 M END 3D MOL for NP0025753 (Rhaphidecursinol A)RDKit 3D 60 61 0 0 0 0 0 0 0 0999 V2000 2.7630 2.8809 -7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.0713 -6.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 2.4836 -4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 2.3273 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.1992 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.0426 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -0.0094 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.8787 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 2.0155 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.9294 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 0.9137 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5816 1.4853 -3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 2.7070 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5372 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -0.3828 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.1458 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.6915 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.2611 2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.0505 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.0724 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.9138 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.0764 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.6245 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -3.9883 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -4.5812 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -1.7695 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 3.1618 -3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 4.0599 -3.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 5.2261 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.3032 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 3.9157 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.5181 -8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.0407 -6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 3.5232 -4.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.8743 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.4535 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.3260 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -1.4563 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.5870 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.0184 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.7777 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 1.6950 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 3.2921 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 0.0378 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 1.4360 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.2205 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.1892 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.8053 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.1822 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -3.7565 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.5256 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -2.1250 4.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -4.3728 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -4.2578 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -5.6653 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -2.1581 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 5.8321 -3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 5.8274 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.9679 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 4.1637 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 30 27 2 0 27 9 1 0 23 20 2 0 6 7 1 0 14 11 1 0 27 28 1 0 20 21 1 0 11 10 1 0 17 18 1 0 20 17 1 0 23 24 1 0 10 9 1 0 11 12 1 0 26 23 1 0 18 19 1 0 9 6 2 0 21 22 1 0 17 16 2 0 24 25 1 0 6 5 1 0 4 3 1 0 16 15 1 0 3 2 1 0 5 4 2 0 2 1 2 3 15 26 2 0 7 8 1 0 4 30 1 0 28 29 1 0 15 14 1 0 12 13 1 0 26 56 1 0 16 46 1 0 14 44 1 0 14 45 1 0 11 40 1 6 5 36 1 0 30 60 1 0 12 41 1 0 12 42 1 0 19 47 1 0 19 48 1 0 19 49 1 0 22 50 1 0 22 51 1 0 22 52 1 0 25 53 1 0 25 54 1 0 25 55 1 0 3 34 1 0 3 35 1 0 2 33 1 0 1 31 1 0 1 32 1 0 8 37 1 0 8 38 1 0 8 39 1 0 29 57 1 0 29 58 1 0 29 59 1 0 13 43 1 0 M END 3D SDF for NP0025753 (Rhaphidecursinol A)Mrv1652306192119473D 60 61 0 0 0 0 999 V2000 2.7630 2.8809 -7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.0713 -6.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 2.4836 -4.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6542 2.3273 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.1992 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.0426 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -0.0094 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.8787 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 2.0155 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.9294 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 0.9137 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5816 1.4853 -3.1284 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1988 2.7070 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5372 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8432 -0.3828 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.1458 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.6915 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.2611 2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.0505 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.0724 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.9138 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.0764 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.6245 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -3.9883 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -4.5812 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -1.7695 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 3.1618 -3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 4.0599 -3.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 5.2261 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.3032 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 3.9157 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.5181 -8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.0407 -6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 3.5232 -4.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.8743 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.4535 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.3260 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -1.4563 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.5870 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.0184 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.7777 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 1.6950 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 3.2921 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 0.0378 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 1.4360 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.2205 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.1892 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.8053 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.1822 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -3.7565 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.5256 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -2.1250 4.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -4.3728 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -4.2578 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -5.6653 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -2.1581 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 5.8321 -3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 5.8274 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.9679 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 4.1637 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 30 27 2 0 0 0 0 27 9 1 0 0 0 0 23 20 2 0 0 0 0 6 7 1 0 0 0 0 14 11 1 0 0 0 0 27 28 1 0 0 0 0 20 21 1 0 0 0 0 11 10 1 0 0 0 0 17 18 1 0 0 0 0 20 17 1 0 0 0 0 23 24 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 26 23 1 0 0 0 0 18 19 1 0 0 0 0 9 6 2 0 0 0 0 21 22 1 0 0 0 0 17 16 2 0 0 0 0 24 25 1 0 0 0 0 6 5 1 0 0 0 0 4 3 1 0 0 0 0 16 15 1 0 0 0 0 3 2 1 0 0 0 0 5 4 2 0 0 0 0 2 1 2 3 0 0 0 15 26 2 0 0 0 0 7 8 1 0 0 0 0 4 30 1 0 0 0 0 28 29 1 0 0 0 0 15 14 1 0 0 0 0 12 13 1 0 0 0 0 26 56 1 0 0 0 0 16 46 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 11 40 1 6 0 0 0 5 36 1 0 0 0 0 30 60 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 2 33 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 13 43 1 0 0 0 0 M END > <DATABASE_ID> NP0025753 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7,10-13,17,24H,1,8-9,14H2,2-6H3/t17-/m0/s1 > <INCHI_KEY> QHZHFPXYTHWXIJ-KRWDZBQOSA-N > <FORMULA> C23H30O7 > <MOLECULAR_WEIGHT> 418.486 > <EXACT_MASS> 418.199153306 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 45.516241858004335 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol > <ALOGPS_LOGP> 3.49 > <JCHEM_LOGP> 3.5085883353333336 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.647156542670455 > <JCHEM_PKA_STRONGEST_BASIC> -2.953133728235942 > <JCHEM_POLAR_SURFACE_AREA> 75.61000000000001 > <JCHEM_REFRACTIVITY> 114.45459999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.47e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025753 (Rhaphidecursinol A)RDKit 3D 60 61 0 0 0 0 0 0 0 0999 V2000 2.7630 2.8809 -7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 2.0713 -6.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 2.4836 -4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 2.3273 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.1992 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.0426 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -0.0094 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.8787 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 2.0155 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.9294 -1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 0.9137 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5816 1.4853 -3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 2.7070 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5372 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -0.3828 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 0.1458 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.6915 1.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.2611 2.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.0505 2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4495 -2.0724 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -2.9138 2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.0764 3.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 -2.6245 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -3.9883 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -4.5812 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -1.7695 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5036 3.1618 -3.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 4.0599 -3.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 5.2261 -3.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 3.3032 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 3.9157 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 2.5181 -8.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 1.0407 -6.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 3.5232 -4.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.8743 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.4535 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -0.3260 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 -1.4563 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.5870 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 0.0184 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 0.7777 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 1.6950 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 3.2921 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 0.0378 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 1.4360 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.2205 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 1.1892 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.8053 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.1822 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -3.7565 4.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -3.5256 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -2.1250 4.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -4.3728 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -4.2578 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -5.6653 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -2.1581 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 5.8321 -3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 5.8274 -3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 4.9679 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 4.1637 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 30 27 2 0 27 9 1 0 23 20 2 0 6 7 1 0 14 11 1 0 27 28 1 0 20 21 1 0 11 10 1 0 17 18 1 0 20 17 1 0 23 24 1 0 10 9 1 0 11 12 1 0 26 23 1 0 18 19 1 0 9 6 2 0 21 22 1 0 17 16 2 0 24 25 1 0 6 5 1 0 4 3 1 0 16 15 1 0 3 2 1 0 5 4 2 0 2 1 2 3 15 26 2 0 7 8 1 0 4 30 1 0 28 29 1 0 15 14 1 0 12 13 1 0 26 56 1 0 16 46 1 0 14 44 1 0 14 45 1 0 11 40 1 6 5 36 1 0 30 60 1 0 12 41 1 0 12 42 1 0 19 47 1 0 19 48 1 0 19 49 1 0 22 50 1 0 22 51 1 0 22 52 1 0 25 53 1 0 25 54 1 0 25 55 1 0 3 34 1 0 3 35 1 0 2 33 1 0 1 31 1 0 1 32 1 0 8 37 1 0 8 38 1 0 8 39 1 0 29 57 1 0 29 58 1 0 29 59 1 0 13 43 1 0 M END PDB for NP0025753 (Rhaphidecursinol A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.763 2.881 -7.274 0.00 0.00 C+0 HETATM 2 C UNK 0 2.626 2.071 -6.215 0.00 0.00 C+0 HETATM 3 C UNK 0 2.882 2.484 -4.793 0.00 0.00 C+0 HETATM 4 C UNK 0 1.654 2.327 -3.925 0.00 0.00 C+0 HETATM 5 C UNK 0 1.505 1.199 -3.101 0.00 0.00 C+0 HETATM 6 C UNK 0 0.368 1.043 -2.306 0.00 0.00 C+0 HETATM 7 O UNK 0 0.154 -0.009 -1.457 0.00 0.00 O+0 HETATM 8 C UNK 0 1.244 -0.879 -1.186 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.644 2.015 -2.368 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.765 1.929 -1.571 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.698 0.914 -2.006 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.582 1.485 -3.128 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.199 2.707 -2.726 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.567 0.537 -0.788 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.843 -0.383 0.175 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.916 0.146 1.087 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.197 -0.692 1.942 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.254 -0.261 2.840 0.00 0.00 O+0 HETATM 19 C UNK 0 0.259 1.050 2.643 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.450 -2.072 1.906 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.722 -2.914 2.721 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.400 -3.076 3.966 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.366 -2.624 0.995 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.508 -3.988 1.029 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.369 -4.581 0.067 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.059 -1.770 0.134 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.504 3.162 -3.170 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.541 4.060 -3.122 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.432 5.226 -3.928 0.00 0.00 C+0 HETATM 30 C UNK 0 0.644 3.303 -3.952 0.00 0.00 C+0 HETATM 31 H UNK 0 3.073 3.916 -7.168 0.00 0.00 H+0 HETATM 32 H UNK 0 2.565 2.518 -8.278 0.00 0.00 H+0 HETATM 33 H UNK 0 2.317 1.041 -6.378 0.00 0.00 H+0 HETATM 34 H UNK 0 3.229 3.523 -4.736 0.00 0.00 H+0 HETATM 35 H UNK 0 3.701 1.874 -4.392 0.00 0.00 H+0 HETATM 36 H UNK 0 2.294 0.454 -3.099 0.00 0.00 H+0 HETATM 37 H UNK 0 2.106 -0.326 -0.798 0.00 0.00 H+0 HETATM 38 H UNK 0 1.514 -1.456 -2.076 0.00 0.00 H+0 HETATM 39 H UNK 0 0.927 -1.587 -0.416 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.188 0.018 -2.384 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.369 0.778 -3.406 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.992 1.695 -4.026 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.454 3.292 -2.472 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.486 0.038 -1.119 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.880 1.436 -0.241 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.759 1.220 1.091 0.00 0.00 H+0 HETATM 47 H UNK 0 0.628 1.189 1.620 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.491 1.805 2.900 0.00 0.00 H+0 HETATM 49 H UNK 0 1.107 1.182 3.322 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.806 -3.757 4.583 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.390 -3.526 3.826 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.488 -2.125 4.502 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.027 -4.373 -0.952 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.404 -4.258 0.213 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.336 -5.665 0.213 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.774 -2.158 -0.585 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.570 5.832 -3.631 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.332 5.827 -3.767 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.390 4.968 -4.991 0.00 0.00 H+0 HETATM 60 H UNK 0 0.782 4.164 -4.600 0.00 0.00 H+0 CONECT 1 2 31 32 CONECT 2 3 1 33 CONECT 3 4 2 34 35 CONECT 4 3 5 30 CONECT 5 6 4 36 CONECT 6 7 9 5 CONECT 7 6 8 CONECT 8 7 37 38 39 CONECT 9 27 10 6 CONECT 10 11 9 CONECT 11 14 10 12 40 CONECT 12 11 13 41 42 CONECT 13 12 43 CONECT 14 11 15 44 45 CONECT 15 16 26 14 CONECT 16 17 15 46 CONECT 17 18 20 16 CONECT 18 17 19 CONECT 19 18 47 48 49 CONECT 20 23 21 17 CONECT 21 20 22 CONECT 22 21 50 51 52 CONECT 23 20 24 26 CONECT 24 23 25 CONECT 25 24 53 54 55 CONECT 26 23 15 56 CONECT 27 30 9 28 CONECT 28 27 29 CONECT 29 28 57 58 59 CONECT 30 27 4 60 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 3 CONECT 35 3 CONECT 36 5 CONECT 37 8 CONECT 38 8 CONECT 39 8 CONECT 40 11 CONECT 41 12 CONECT 42 12 CONECT 43 13 CONECT 44 14 CONECT 45 14 CONECT 46 16 CONECT 47 19 CONECT 48 19 CONECT 49 19 CONECT 50 22 CONECT 51 22 CONECT 52 22 CONECT 53 25 CONECT 54 25 CONECT 55 25 CONECT 56 26 CONECT 57 29 CONECT 58 29 CONECT 59 29 CONECT 60 30 MASTER 0 0 0 0 0 0 0 0 60 0 122 0 END SMILES for NP0025753 (Rhaphidecursinol A)[H]OC([H])([H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H] INCHI for NP0025753 (Rhaphidecursinol A)InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7,10-13,17,24H,1,8-9,14H2,2-6H3/t17-/m0/s1 3D Structure for NP0025753 (Rhaphidecursinol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H30O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 418.4860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 418.19915 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-3-(3,4,5-trimethoxyphenyl)propan-1-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7,10-13,17,24H,1,8-9,14H2,2-6H3/t17-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QHZHFPXYTHWXIJ-KRWDZBQOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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