Showing NP-Card for parvifloranine A (NP0043570)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:56:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043570 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | parvifloranine A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | parvifloranine A is found in Geijera parviflora. It was first documented in 2013 (Shou, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043570 (parvifloranine A)Mrv1652306212102563D 60 63 0 0 0 0 999 V2000 1.4827 -0.3990 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -0.0125 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 1.2447 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 2.5149 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8548 3.3183 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.9389 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 3.6143 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.3132 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 2.3296 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.9676 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 1.0051 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.2806 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.6262 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.6643 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.6745 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 1.9694 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1306 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -1.5026 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.9851 1.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3649 -1.9977 2.0439 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1317 -2.2695 0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3574 -2.9760 1.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6843 -2.2033 2.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3619 -1.5694 3.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9556 -2.0682 4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.7581 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -2.9071 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.6604 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.3003 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.9287 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0690 -2.7811 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -4.2794 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -1.8816 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.4619 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.9607 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.0268 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.4035 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.3835 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.0916 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 4.3798 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 3.8523 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.4851 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.7041 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4282 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.0769 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.6870 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.3464 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.9063 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -2.9758 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -4.0180 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4144 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.8594 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.4768 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.0221 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -2.8563 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -1.7986 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.5447 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -4.3571 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -4.4144 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -5.1039 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 14 15 1 0 0 0 0 9 8 2 0 0 0 0 15 16 2 0 0 0 0 16 6 1 0 0 0 0 6 7 2 0 0 0 0 18 28 1 0 0 0 0 28 30 1 0 0 0 0 30 33 1 0 0 0 0 33 17 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 28 29 2 0 0 0 0 9 15 1 0 0 0 0 30 31 1 0 0 0 0 6 5 1 0 0 0 0 30 32 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 24 1 0 0 0 0 10 11 2 0 0 0 0 4 3 1 0 0 0 0 10 9 1 0 0 0 0 3 2 2 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 2 17 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 27 1 0 0 0 0 12 13 2 0 0 0 0 25 26 2 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 16 44 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 3 37 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 24 53 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 27 54 1 0 0 0 0 M END 3D MOL for NP0043570 (parvifloranine A)RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 1.4827 -0.3990 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -0.0125 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 1.2447 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 2.5149 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 3.3183 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.9389 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 3.6143 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.3132 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 2.3296 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.9676 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 1.0051 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.2806 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.6262 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.6643 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.6745 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 1.9694 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1306 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -1.5026 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.9851 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -1.9977 2.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.2695 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -2.9760 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.2033 2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -1.5694 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -2.0682 4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.7581 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -2.9071 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.6604 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.3003 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.9287 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -2.7811 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -4.2794 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -1.8816 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.4619 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.9607 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.0268 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.4035 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.3835 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.0916 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 4.3798 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 3.8523 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.4851 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.7041 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4282 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.0769 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.6870 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.3464 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.9063 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -2.9758 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -4.0180 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4144 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.8594 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.4768 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.0221 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -2.8563 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -1.7986 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.5447 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -4.3571 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -4.4144 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -5.1039 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 2 1 1 0 17 18 2 0 14 15 1 0 9 8 2 0 15 16 2 0 16 6 1 0 6 7 2 0 18 28 1 0 28 30 1 0 30 33 1 0 33 17 1 0 18 19 1 0 7 8 1 0 28 29 2 0 9 15 1 0 30 31 1 0 6 5 1 0 30 32 1 0 19 20 1 0 5 4 1 0 20 24 1 0 10 11 2 0 4 3 1 0 10 9 1 0 3 2 2 0 24 23 1 0 23 22 1 0 22 21 1 0 21 20 1 0 2 17 1 0 24 25 1 0 11 12 1 0 25 27 1 0 12 13 2 0 25 26 2 0 10 42 1 0 11 43 1 0 16 44 1 0 7 40 1 0 8 41 1 0 4 38 1 0 4 39 1 0 3 37 1 0 1 34 1 0 1 35 1 0 1 36 1 0 31 55 1 0 31 56 1 0 31 57 1 0 32 58 1 0 32 59 1 0 32 60 1 0 19 45 1 0 19 46 1 0 24 53 1 0 23 51 1 0 23 52 1 0 22 49 1 0 22 50 1 0 21 47 1 0 21 48 1 0 27 54 1 0 M END 3D SDF for NP0043570 (parvifloranine A)Mrv1652306212102563D 60 63 0 0 0 0 999 V2000 1.4827 -0.3990 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -0.0125 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 1.2447 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 2.5149 -1.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8548 3.3183 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.9389 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 3.6143 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.3132 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 2.3296 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.9676 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 1.0051 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.2806 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.6262 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.6643 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.6745 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 1.9694 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1306 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -1.5026 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.9851 1.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3649 -1.9977 2.0439 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.1317 -2.2695 0.8218 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3574 -2.9760 1.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6843 -2.2033 2.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3619 -1.5694 3.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9556 -2.0682 4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.7581 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -2.9071 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.6604 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.3003 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.9287 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0690 -2.7811 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -4.2794 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -1.8816 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.4619 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.9607 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.0268 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.4035 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.3835 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.0916 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 4.3798 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 3.8523 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.4851 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.7041 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4282 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.0769 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.6870 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.3464 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.9063 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -2.9758 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -4.0180 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4144 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.8594 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.4768 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.0221 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -2.8563 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -1.7986 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.5447 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -4.3571 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -4.4144 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -5.1039 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 14 15 1 0 0 0 0 9 8 2 0 0 0 0 15 16 2 0 0 0 0 16 6 1 0 0 0 0 6 7 2 0 0 0 0 18 28 1 0 0 0 0 28 30 1 0 0 0 0 30 33 1 0 0 0 0 33 17 1 0 0 0 0 18 19 1 0 0 0 0 7 8 1 0 0 0 0 28 29 2 0 0 0 0 9 15 1 0 0 0 0 30 31 1 0 0 0 0 6 5 1 0 0 0 0 30 32 1 0 0 0 0 19 20 1 0 0 0 0 5 4 1 0 0 0 0 20 24 1 0 0 0 0 10 11 2 0 0 0 0 4 3 1 0 0 0 0 10 9 1 0 0 0 0 3 2 2 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 21 20 1 0 0 0 0 2 17 1 0 0 0 0 24 25 1 0 0 0 0 11 12 1 0 0 0 0 25 27 1 0 0 0 0 12 13 2 0 0 0 0 25 26 2 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 16 44 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 3 37 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 24 53 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 27 54 1 0 0 0 0 M END > <DATABASE_ID> NP0043570 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])N(C([H])([H])C2=C(OC(C2=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC2=C([H])C([H])=C3C([H])=C([H])C(=O)OC3=C2[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+/t19-/m0/s1 > <INCHI_KEY> SXRDFTYXEGDCEI-XATQLNLPSA-N > <FORMULA> C25H27NO7 > <MOLECULAR_WEIGHT> 453.491 > <EXACT_MASS> 453.178752213 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 60 > <JCHEM_AVERAGE_POLARIZABILITY> 45.86560275743939 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)pyrrolidine-2-carboxylic acid > <ALOGPS_LOGP> 2.94 > <JCHEM_LOGP> 0.21978758710613516 > <ALOGPS_LOGS> -4.64 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.5406218105392058 > <JCHEM_PKA_STRONGEST_BASIC> 8.97913315790995 > <JCHEM_POLAR_SURFACE_AREA> 102.37000000000002 > <JCHEM_REFRACTIVITY> 123.16289999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.05e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)pyrrolidine-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043570 (parvifloranine A)RDKit 3D 60 63 0 0 0 0 0 0 0 0999 V2000 1.4827 -0.3990 -2.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -0.0125 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 1.2447 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 2.5149 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 3.3183 -0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 2.9389 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 3.6143 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.3132 1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 2.3296 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.9676 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9743 1.0051 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 0.2806 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 -0.6262 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 0.6643 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 1.6745 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 1.9694 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1306 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -1.5026 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.9851 1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -1.9977 2.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.2695 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -2.9760 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.2033 2.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 -1.5694 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -2.0682 4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -1.7581 5.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -2.9071 4.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -2.6604 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -3.3003 2.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.9287 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -2.7811 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -4.2794 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -1.8816 -0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 0.4619 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 -0.9607 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.0268 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 1.4035 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 2.3835 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 3.0916 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 4.3798 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 3.8523 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 2.4851 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 0.7041 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4282 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 -0.0769 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -0.6870 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 -1.3464 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -2.9063 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 -2.9758 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -4.0180 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4144 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -2.8594 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.4768 3.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.0221 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -2.8563 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -1.7986 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -3.5447 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -4.3571 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -4.4144 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 -5.1039 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 12 14 1 0 2 1 1 0 17 18 2 0 14 15 1 0 9 8 2 0 15 16 2 0 16 6 1 0 6 7 2 0 18 28 1 0 28 30 1 0 30 33 1 0 33 17 1 0 18 19 1 0 7 8 1 0 28 29 2 0 9 15 1 0 30 31 1 0 6 5 1 0 30 32 1 0 19 20 1 0 5 4 1 0 20 24 1 0 10 11 2 0 4 3 1 0 10 9 1 0 3 2 2 0 24 23 1 0 23 22 1 0 22 21 1 0 21 20 1 0 2 17 1 0 24 25 1 0 11 12 1 0 25 27 1 0 12 13 2 0 25 26 2 0 10 42 1 0 11 43 1 0 16 44 1 0 7 40 1 0 8 41 1 0 4 38 1 0 4 39 1 0 3 37 1 0 1 34 1 0 1 35 1 0 1 36 1 0 31 55 1 0 31 56 1 0 31 57 1 0 32 58 1 0 32 59 1 0 32 60 1 0 19 45 1 0 19 46 1 0 24 53 1 0 23 51 1 0 23 52 1 0 22 49 1 0 22 50 1 0 21 47 1 0 21 48 1 0 27 54 1 0 M END PDB for NP0043570 (parvifloranine A)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 1.483 -0.399 -2.317 0.00 0.00 C+0 HETATM 2 C UNK 0 1.968 -0.013 -0.947 0.00 0.00 C+0 HETATM 3 C UNK 0 2.035 1.245 -0.465 0.00 0.00 C+0 HETATM 4 C UNK 0 1.576 2.515 -1.122 0.00 0.00 C+0 HETATM 5 O UNK 0 0.855 3.318 -0.179 0.00 0.00 O+0 HETATM 6 C UNK 0 -0.408 2.939 0.182 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.922 3.614 1.297 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.192 3.313 1.801 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.965 2.330 1.188 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.287 1.968 1.671 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.974 1.005 1.049 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.440 0.281 -0.117 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.077 -0.626 -0.640 0.00 0.00 O+0 HETATM 14 O UNK 0 -3.188 0.664 -0.577 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.450 1.675 0.073 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.187 1.969 -0.444 0.00 0.00 C+0 HETATM 17 C UNK 0 2.372 -1.131 -0.117 0.00 0.00 C+0 HETATM 18 C UNK 0 1.813 -1.503 1.036 0.00 0.00 C+0 HETATM 19 C UNK 0 0.685 -0.985 1.843 0.00 0.00 C+0 HETATM 20 N UNK 0 -0.365 -1.998 2.044 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.132 -2.269 0.822 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.357 -2.976 1.363 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.684 -2.203 2.630 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.362 -1.569 3.063 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.956 -2.068 4.452 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.540 -1.758 5.481 0.00 0.00 O+0 HETATM 27 O UNK 0 0.107 -2.907 4.439 0.00 0.00 O+0 HETATM 28 C UNK 0 2.616 -2.660 1.413 0.00 0.00 C+0 HETATM 29 O UNK 0 2.430 -3.300 2.438 0.00 0.00 O+0 HETATM 30 C UNK 0 3.666 -2.929 0.362 0.00 0.00 C+0 HETATM 31 C UNK 0 5.069 -2.781 0.932 0.00 0.00 C+0 HETATM 32 C UNK 0 3.446 -4.279 -0.304 0.00 0.00 C+0 HETATM 33 O UNK 0 3.435 -1.882 -0.607 0.00 0.00 O+0 HETATM 34 H UNK 0 1.227 0.462 -2.939 0.00 0.00 H+0 HETATM 35 H UNK 0 2.252 -0.961 -2.858 0.00 0.00 H+0 HETATM 36 H UNK 0 0.588 -1.027 -2.241 0.00 0.00 H+0 HETATM 37 H UNK 0 2.446 1.403 0.532 0.00 0.00 H+0 HETATM 38 H UNK 0 0.997 2.384 -2.040 0.00 0.00 H+0 HETATM 39 H UNK 0 2.466 3.092 -1.398 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.321 4.380 1.783 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.559 3.852 2.671 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.698 2.485 2.532 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.961 0.704 1.379 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.849 1.428 -1.319 0.00 0.00 H+0 HETATM 45 H UNK 0 0.258 -0.077 1.403 0.00 0.00 H+0 HETATM 46 H UNK 0 1.094 -0.687 2.817 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.423 -1.346 0.308 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.583 -2.906 0.121 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.189 -2.976 0.652 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.120 -4.018 1.611 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.409 -1.414 2.398 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.134 -2.859 3.383 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.455 -0.477 3.100 0.00 0.00 H+0 HETATM 54 H UNK 0 0.433 -3.022 3.511 0.00 0.00 H+0 HETATM 55 H UNK 0 5.821 -2.856 0.139 0.00 0.00 H+0 HETATM 56 H UNK 0 5.202 -1.799 1.399 0.00 0.00 H+0 HETATM 57 H UNK 0 5.278 -3.545 1.688 0.00 0.00 H+0 HETATM 58 H UNK 0 2.431 -4.357 -0.710 0.00 0.00 H+0 HETATM 59 H UNK 0 4.133 -4.414 -1.147 0.00 0.00 H+0 HETATM 60 H UNK 0 3.590 -5.104 0.402 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 17 CONECT 3 4 2 37 CONECT 4 5 3 38 39 CONECT 5 6 4 CONECT 6 16 7 5 CONECT 7 6 8 40 CONECT 8 9 7 41 CONECT 9 8 15 10 CONECT 10 11 9 42 CONECT 11 10 12 43 CONECT 12 14 11 13 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 9 CONECT 16 15 6 44 CONECT 17 18 33 2 CONECT 18 17 28 19 CONECT 19 18 20 45 46 CONECT 20 19 24 21 CONECT 21 22 20 47 48 CONECT 22 23 21 49 50 CONECT 23 24 22 51 52 CONECT 24 20 23 25 53 CONECT 25 24 27 26 CONECT 26 25 CONECT 27 25 54 CONECT 28 18 30 29 CONECT 29 28 CONECT 30 28 33 31 32 CONECT 31 30 55 56 57 CONECT 32 30 58 59 60 CONECT 33 30 17 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 7 CONECT 41 8 CONECT 42 10 CONECT 43 11 CONECT 44 16 CONECT 45 19 CONECT 46 19 CONECT 47 21 CONECT 48 21 CONECT 49 22 CONECT 50 22 CONECT 51 23 CONECT 52 23 CONECT 53 24 CONECT 54 27 CONECT 55 31 CONECT 56 31 CONECT 57 31 CONECT 58 32 CONECT 59 32 CONECT 60 32 MASTER 0 0 0 0 0 0 0 0 60 0 126 0 END SMILES for NP0043570 (parvifloranine A)[H]OC(=O)[C@@]1([H])N(C([H])([H])C2=C(OC(C2=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC2=C([H])C([H])=C3C([H])=C([H])C(=O)OC3=C2[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] INCHI for NP0043570 (parvifloranine A)InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+/t19-/m0/s1 3D Structure for NP0043570 (parvifloranine A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H27NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 453.4910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 453.17875 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxochromen-7-yl)oxy]but-2-en-2-yl]furan-3-yl}methyl)pyrrolidine-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])N(C([H])([H])C2=C(OC(C2=O)(C([H])([H])[H])C([H])([H])[H])C(=C(/[H])C([H])([H])OC2=C([H])C([H])=C3C([H])=C([H])C(=O)OC3=C2[H])\C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+/t19-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SXRDFTYXEGDCEI-XATQLNLPSA-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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