NPASS Compound

Structure

NPC471025 OpenBabel07101718222D 196208 0 0 1 0 0 0 0 0999 V2000 16.3758 -13.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -7.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4807 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1047 -8.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5802 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8565 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3758 -12.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3426 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4451 -7.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7183 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0332 2.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2376 -11.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -6.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2045 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8054 -6.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7183 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2376 -10.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -5.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -10.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -4.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3426 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -8.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9614 -10.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2045 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -8.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4807 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -8.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -7.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8233 -10.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6188 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -7.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 10.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1457 -5.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8565 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1713 3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2708 3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 9.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 9.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -7.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -7.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8233 -9.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2708 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4089 2.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5060 -5.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7901 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 -6.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9946 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -6.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 -8.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 6.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9946 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9282 -6.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -6.4689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8619 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.9946 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7238 2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5470 -4.4785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4089 1.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 8.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7901 -2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5259 -5.1808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.9946 -4.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7901 -5.9713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4077 -1.9904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3094 -0.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9946 0.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 3.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -5.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 -7.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -1.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4089 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 5.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8565 -4.9761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6520 -6.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5458 -1.4928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8565 -5.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5139 -5.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6840 -1.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9614 -4.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1713 0.9952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9946 -6.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0995 -4.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3094 1.4928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2708 -2.4880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 3.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9614 -5.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1327 -0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7238 3.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4089 -4.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8619 1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1713 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2708 -1.4928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8619 4.4785 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5139 -4.9761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6840 -2.9856 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8619 -3.4833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4089 -5.9713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7238 0.9952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5470 -6.4689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7238 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2376 -4.9761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1327 -5.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4475 0.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1327 -2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7238 -2.9856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6520 -4.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5458 -3.4833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.6852 -5.9713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8619 -0.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8565 -2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0663 -5.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 -1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1713 -1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -5.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8233 -7.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2708 0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 5.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7183 -4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6520 -7.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7183 -6.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3758 -6.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8233 -4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9946 -7.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0995 -3.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -3.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4089 -2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2376 -5.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9946 -2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -1.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6852 -4.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6520 -3.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1855 -4.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 -4.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7901 -4.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 -2.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4089 -0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 5.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -4.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5470 -7.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -0.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8233 -6.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1327 -3.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 2.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3758 -4.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 -2.8128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2708 -6.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 1.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 53 1 0 0 0 0 38 54 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 51 2 0 0 0 0 44 52 1 0 0 0 0 45 63 1 0 0 0 0 46 64 1 0 0 0 0 47 67 1 0 0 0 0 48 68 1 0 0 0 0 49 59 1 0 0 0 0 50 60 2 0 0 0 0 51 61 1 0 0 0 0 52 62 2 0 0 0 0 53 65 1 0 0 0 0 54 66 1 0 0 0 0 55 69 1 0 0 0 0 56 70 1 0 0 0 0 57 71 1 0 0 0 0 58 72 1 0 0 0 0 59 87 2 0 0 0 0 60 87 1 0 0 0 0 61 88 2 0 0 0 0 62 88 1 0 0 0 0 65 89 1 0 0 0 0 66 90 1 0 0 0 0 67 95 1 0 0 0 0 68 96 1 0 0 0 0 69 97 1 0 0 0 0 70 98 1 0 0 0 0 71 99 1 0 0 0 0 72100 1 0 0 0 0 73 75 2 0 0 0 0 73 87 1 0 0 0 0 74 76 2 0 0 0 0 74 88 1 0 0 0 0 75101 1 0 0 0 0 76102 1 0 0 0 0 77143 1 0 0 0 0 78144 1 0 0 0 0 79145 1 0 0 0 0 80146 1 0 0 0 0 81 7 1 6 0 0 0 81117 1 0 0 0 0 81169 1 0 0 0 0 82 8 1 1 0 0 0 82118 1 0 0 0 0 82172 1 0 0 0 0 83 9 1 6 0 0 0 83119 1 0 0 0 0 83170 1 0 0 0 0 84 10 1 1 0 0 0 84120 1 0 0 0 0 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0 0 113135 1 0 0 0 0 113165 1 6 0 0 0 114118 1 0 0 0 0 114128 1 0 0 0 0 114166 1 1 0 0 0 115124 1 0 0 0 0 115136 1 0 0 0 0 115167 1 6 0 0 0 116125 1 0 0 0 0 116137 1 0 0 0 0 116168 1 1 0 0 0 117189 1 1 0 0 0 118190 1 6 0 0 0 119124 1 0 0 0 0 119181 1 1 0 0 0 120125 1 0 0 0 0 120182 1 6 0 0 0 121129 1 0 0 0 0 121191 1 6 0 0 0 122130 1 0 0 0 0 122192 1 6 0 0 0 123183 1 6 0 0 0 124184 1 6 0 0 0 125185 1 1 0 0 0 126139 1 0 0 0 0 126193 1 6 0 0 0 127140 1 0 0 0 0 127194 1 1 0 0 0 128138 1 0 0 0 0 128186 1 1 0 0 0 129131 1 0 0 0 0 129195 1 1 0 0 0 130132 1 0 0 0 0 130196 1 1 0 0 0 131141 1 0 0 0 0 131187 1 1 0 0 0 132142 1 0 0 0 0 132188 1 1 0 0 0 133169 1 0 0 0 0 133193 1 1 0 0 0 134177 1 0 0 0 0 134195 1 6 0 0 0 135180 1 0 0 0 0 135196 1 1 0 0 0 136170 1 0 0 0 0 136191 1 1 0 0 0 137171 1 0 0 0 0 137192 1 6 0 0 0 138172 1 6 0 0 0 138194 1 0 0 0 0 139175 1 1 0 0 0 139178 1 0 0 0 0 140176 1 6 0 0 0 140179 1 0 0 0 0 141173 1 0 0 0 0 141189 1 6 0 0 0 142174 1 0 0 0 0 142190 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	2797.51
Volume:	2785.841
LogP:	14.511
LogD:	6.155
LogS:	-3.646
# Rotatable Bonds:	80
TPSA:	759.14
# H-Bond Aceptor:	54
# H-Bond Donor:	18
# Rings:	13
# Heavy Atoms:	54

MedChem Properties

QED Drug-Likeness Score:	0.013
Synthetic Accessibility Score:	9.324
Fsp3:	0.831
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.198
MDCK Permeability:	9.859426791081205e-05
Pgp-inhibitor:	0.682
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	108.24555206298828%
Volume Distribution (VD):	-0.313
Pgp-substrate:	4.231544494628906%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	0.003
CYP2C19-substrate:	0.016
CYP2C9-inhibitor:	0.014
CYP2C9-substrate:	0.004
CYP2D6-inhibitor:	0.715
CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.258
CYP3A4-substrate:	0.001

ADMET: Excretion

Clearance (CL):	-1.697
Half-life (T1/2):	0.019

ADMET: Toxicity

hERG Blockers:	0.836
Human Hepatotoxicity (H-HT):	0.734
Drug-inuced Liver Injury (DILI):	0.843
AMES Toxicity:	0.051
Rat Oral Acute Toxicity:	0.523
Maximum Recommended Daily Dose:	0.0
Skin Sensitization:	0.984
Carcinogencity:	0.024
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.016

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC471025

Natural Product ID:	NPC471025
*Common Name:**	Purgin Iii
IUPAC Name:	n.a.
Synonyms:	Purgin III
Standard InCHIKey:	RIGNHXXJJDXLEF-COBCPTSWSA-N
Standard InCHI:	InChI=1S/C142H228O54/c1-13-19-25-27-31-39-57-71-99(151)187-131-129(195-134-111(163)106(158)103(155)91(77-143)177-134)121(191-136-115(167)124(184-101(153)75-73-87-59-49-43-50-60-87)119(83(9)170-136)181-95(147)67-47-23-17-5)85(11)173-141(131)189-117-81(7)169-133(112(164)109(117)161)193-126-107(159)104(156)92(78-144)178-139(126)175-89(63-45-21-15-3)65-53-37-33-29-35-41-55-69-97(149)183-123-94(80-146)180-135(113(165)110(123)162)196-130-122(192-137-116(168)125(185-102(154)76-74-88-61-51-44-52-62-88)120(84(10)171-137)182-96(148)68-48-24-18-6)86(12)174-142(132(130)188-100(152)72-58-40-32-28-26-20-14-2)190-118-82(8)172-138-128(114(118)166)186-98(150)70-56-42-36-30-34-38-54-66-90(64-46-22-16-4)176-140-127(194-138)108(160)105(157)93(79-145)179-140/h43-44,49-52,59-62,73-76,81-86,89-94,103-146,155-168H,13-42,45-48,53-58,63-72,77-80H2,1-12H3/b75-73+,76-74+/t81-,82-,83-,84-,85-,86-,89-,90-,91+,92+,93+,94+,103+,104+,105+,106-,107-,108-,109-,110+,111+,112+,113+,114+,115+,116+,117-,118-,119-,120-,121-,122-,123+,124-,125-,126+,127+,128+,129+,130+,131+,132+,133-,134-,135-,136-,137-,138-,139+,140+,141-,142-/m0/s1
SMILES:	CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)CCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCC)O)O)CCCCC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)/C=C/c1ccccc1)OC(=O)CCCCC)C)O[C@H]1[C@H](C)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)CCCCCCCCC[C@@H](O[C@H]1[C@H](O2)[C@@H](O)[C@@H]([C@H](O1)CO)O)CCCCC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2336637
PubChem CID:	71720092
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0003918] Saccharolipids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21446661]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23273047]
NPO19106	Ipomoea purga	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	2
Others	3

Activity Type	# Activity
Cell Line	3
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[536009]
NPT83	Cell Line	MCF7	Homo sapiens	FC	=	4.7	n.a.	PMID[536009]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	6.5	n.a.	PMID[536009]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	FC	=	6.4	n.a.	PMID[536009]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC471025 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	996
0.2-0.3	2426
0.3-0.4	6635
0.4-0.5	12583
0.5-0.6	14583
0.6-0.7	4558
0.7-0.8	583
0.8-0.85	30
0.85-0.9	13
0.9-0.95	1
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
0.9917	High Similarity	NPC471024
0.9833	High Similarity	NPC28069
0.9833	High Similarity	NPC77651
0.9752	High Similarity	NPC124878
0.9752	High Similarity	NPC290276
0.9752	High Similarity	NPC10121
0.9752	High Similarity	NPC10883
0.9752	High Similarity	NPC231888
0.9752	High Similarity	NPC35338
0.9752	High Similarity	NPC198918
0.9752	High Similarity	NPC63404
0.9752	High Similarity	NPC92283
0.9752	High Similarity	NPC204214
0.975	High Similarity	NPC87153
0.975	High Similarity	NPC162925
0.9431	High Similarity	NPC147032
0.912	High Similarity	NPC471026
0.9106	High Similarity	NPC140561
0.9106	High Similarity	NPC141970
0.8898	High Similarity	NPC231627
0.8828	High Similarity	NPC226101
0.8828	High Similarity	NPC237182
0.878	High Similarity	NPC476096
0.875	High Similarity	NPC148026
0.8686	High Similarity	NPC264270
0.8686	High Similarity	NPC40085
0.8672	High Similarity	NPC114096
0.8615	High Similarity	NPC11025
0.8613	High Similarity	NPC111466
0.8583	High Similarity	NPC470825
0.854	High Similarity	NPC284957
0.8438	Intermediate Similarity	NPC473881
0.8397	Intermediate Similarity	NPC301857
0.8372	Intermediate Similarity	NPC57607
0.837	Intermediate Similarity	NPC263829
0.8333	Intermediate Similarity	NPC184633
0.8271	Intermediate Similarity	NPC289415
0.8271	Intermediate Similarity	NPC319995
0.8231	Intermediate Similarity	NPC244454
0.8203	Intermediate Similarity	NPC229600
0.8145	Intermediate Similarity	NPC474641
0.808	Intermediate Similarity	NPC29607
0.8074	Intermediate Similarity	NPC235294
0.8074	Intermediate Similarity	NPC46137
0.8071	Intermediate Similarity	NPC473755
0.8071	Intermediate Similarity	NPC475513
0.8049	Intermediate Similarity	NPC43584
0.8041	Intermediate Similarity	NPC477467
0.8028	Intermediate Similarity	NPC64195
0.8	Intermediate Similarity	NPC17567
0.7973	Intermediate Similarity	NPC477470
0.7973	Intermediate Similarity	NPC477472
0.7973	Intermediate Similarity	NPC477474
0.7959	Intermediate Similarity	NPC106818
0.7958	Intermediate Similarity	NPC76406
0.7958	Intermediate Similarity	NPC269141
0.7958	Intermediate Similarity	NPC205864
0.7958	Intermediate Similarity	NPC119537
0.7958	Intermediate Similarity	NPC476375
0.7958	Intermediate Similarity	NPC247032
0.7958	Intermediate Similarity	NPC112
0.7958	Intermediate Similarity	NPC264632
0.7958	Intermediate Similarity	NPC175214
0.7958	Intermediate Similarity	NPC476378
0.7958	Intermediate Similarity	NPC476380
0.7958	Intermediate Similarity	NPC476381
0.7958	Intermediate Similarity	NPC298257
0.7958	Intermediate Similarity	NPC476397
0.7958	Intermediate Similarity	NPC96795
0.7958	Intermediate Similarity	NPC476384
0.7956	Intermediate Similarity	NPC322503
0.7956	Intermediate Similarity	NPC470143
0.7941	Intermediate Similarity	NPC225384
0.7941	Intermediate Similarity	NPC138777
0.7941	Intermediate Similarity	NPC246869
0.7919	Intermediate Similarity	NPC477736
0.7917	Intermediate Similarity	NPC469527
0.7914	Intermediate Similarity	NPC471345
0.7905	Intermediate Similarity	NPC87403
0.7902	Intermediate Similarity	NPC471028
0.7887	Intermediate Similarity	NPC469623
0.7887	Intermediate Similarity	NPC148080
0.7877	Intermediate Similarity	NPC329657
0.7868	Intermediate Similarity	NPC305162
0.7867	Intermediate Similarity	NPC477623
0.7857	Intermediate Similarity	NPC101686
0.7857	Intermediate Similarity	NPC469364
0.7857	Intermediate Similarity	NPC65262
0.7852	Intermediate Similarity	NPC477735
0.7829	Intermediate Similarity	NPC475464
0.7829	Intermediate Similarity	NPC475437
0.7829	Intermediate Similarity	NPC473797
0.7829	Intermediate Similarity	NPC475505
0.7829	Intermediate Similarity	NPC473641
0.7829	Intermediate Similarity	NPC475300
0.7826	Intermediate Similarity	NPC136608
0.7826	Intermediate Similarity	NPC38420
0.7817	Intermediate Similarity	NPC47471
0.7817	Intermediate Similarity	NPC476377
0.7808	Intermediate Similarity	NPC476092
0.7808	Intermediate Similarity	NPC475218
0.7808	Intermediate Similarity	NPC475447
0.7808	Intermediate Similarity	NPC70236
0.78	Intermediate Similarity	NPC476784
0.7794	Intermediate Similarity	NPC27712
0.7793	Intermediate Similarity	NPC229505
0.7792	Intermediate Similarity	NPC475198
0.7792	Intermediate Similarity	NPC475531
0.7792	Intermediate Similarity	NPC475175
0.7778	Intermediate Similarity	NPC288416
0.777	Intermediate Similarity	NPC69425
0.7763	Intermediate Similarity	NPC165234
0.7763	Intermediate Similarity	NPC475536
0.7762	Intermediate Similarity	NPC265648
0.7762	Intermediate Similarity	NPC222433
0.776	Intermediate Similarity	NPC30563
0.7746	Intermediate Similarity	NPC473799
0.7746	Intermediate Similarity	NPC475530
0.7744	Intermediate Similarity	NPC138798
0.774	Intermediate Similarity	NPC474564
0.7737	Intermediate Similarity	NPC475478
0.773	Intermediate Similarity	NPC475195
0.7727	Intermediate Similarity	NPC475567
0.7727	Intermediate Similarity	NPC473468
0.7727	Intermediate Similarity	NPC473557
0.7708	Intermediate Similarity	NPC478250
0.7708	Intermediate Similarity	NPC293154
0.7703	Intermediate Similarity	NPC470927
0.7703	Intermediate Similarity	NPC257970
0.7698	Intermediate Similarity	NPC28637
0.7692	Intermediate Similarity	NPC477466
0.7692	Intermediate Similarity	NPC477469
0.7692	Intermediate Similarity	NPC476385
0.7692	Intermediate Similarity	NPC477471
0.7692	Intermediate Similarity	NPC477473
0.7692	Intermediate Similarity	NPC134405
0.7687	Intermediate Similarity	NPC145287
0.7687	Intermediate Similarity	NPC469448
0.7681	Intermediate Similarity	NPC478255
0.768	Intermediate Similarity	NPC474148
0.768	Intermediate Similarity	NPC276061
0.7676	Intermediate Similarity	NPC205195
0.7676	Intermediate Similarity	NPC64141
0.7676	Intermediate Similarity	NPC81515
0.7676	Intermediate Similarity	NPC472350
0.7676	Intermediate Similarity	NPC197316
0.7676	Intermediate Similarity	NPC68092
0.7676	Intermediate Similarity	NPC89105
0.7676	Intermediate Similarity	NPC476383
0.7664	Intermediate Similarity	NPC473443
0.7655	Intermediate Similarity	NPC141455
0.7655	Intermediate Similarity	NPC300894
0.7655	Intermediate Similarity	NPC296954
0.7655	Intermediate Similarity	NPC196063
0.7647	Intermediate Similarity	NPC106677
0.7643	Intermediate Similarity	NPC169398
0.7635	Intermediate Similarity	NPC259347
0.7635	Intermediate Similarity	NPC471062
0.7635	Intermediate Similarity	NPC476398
0.7635	Intermediate Similarity	NPC306890
0.7635	Intermediate Similarity	NPC94871
0.7635	Intermediate Similarity	NPC473427
0.7635	Intermediate Similarity	NPC476386
0.7635	Intermediate Similarity	NPC470933
0.7613	Intermediate Similarity	NPC246024
0.7606	Intermediate Similarity	NPC476376
0.7606	Intermediate Similarity	NPC260425
0.76	Intermediate Similarity	NPC469422
0.76	Intermediate Similarity	NPC469398
0.7591	Intermediate Similarity	NPC225307
0.7591	Intermediate Similarity	NPC225103
0.7586	Intermediate Similarity	NPC105005
0.7586	Intermediate Similarity	NPC469367
0.7584	Intermediate Similarity	NPC182350
0.7574	Intermediate Similarity	NPC471157
0.7574	Intermediate Similarity	NPC276047
0.7574	Intermediate Similarity	NPC267733
0.7568	Intermediate Similarity	NPC23677
0.7568	Intermediate Similarity	NPC28776
0.7568	Intermediate Similarity	NPC473138
0.7566	Intermediate Similarity	NPC319404
0.7554	Intermediate Similarity	NPC80599
0.7551	Intermediate Similarity	NPC212808
0.7536	Intermediate Similarity	NPC472388
0.7534	Intermediate Similarity	NPC202391
0.7534	Intermediate Similarity	NPC296659
0.7518	Intermediate Similarity	NPC45224
0.7518	Intermediate Similarity	NPC471882
0.7518	Intermediate Similarity	NPC103533
0.7518	Intermediate Similarity	NPC471881
0.7518	Intermediate Similarity	NPC173150
0.7518	Intermediate Similarity	NPC230331
0.7518	Intermediate Similarity	NPC156692
0.7518	Intermediate Similarity	NPC35288
0.7517	Intermediate Similarity	NPC65833
0.7517	Intermediate Similarity	NPC245219
0.7517	Intermediate Similarity	NPC31081
0.75	Intermediate Similarity	NPC232992
0.75	Intermediate Similarity	NPC126991
0.75	Intermediate Similarity	NPC470816

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC471025 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	699
0.2-0.3	1569
0.3-0.4	3345
0.4-0.5	2403
0.5-0.6	799
0.6-0.7	100
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7883	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD7266	Discontinued
0.7386	Intermediate Similarity	NPD8455	Phase 2
0.7315	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD7798	Approved
0.7222	Intermediate Similarity	NPD5048	Discontinued
0.7063	Intermediate Similarity	NPD6647	Phase 2
0.7059	Intermediate Similarity	NPD5125	Phase 3
0.7059	Intermediate Similarity	NPD5126	Approved
0.7008	Intermediate Similarity	NPD5909	Discontinued
0.6946	Remote Similarity	NPD8313	Approved
0.6946	Remote Similarity	NPD8312	Approved
0.6923	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD969	Suspended
0.687	Remote Similarity	NPD2067	Discontinued
0.6848	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6686	Approved
0.6818	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD7472	Approved
0.6807	Remote Similarity	NPD7074	Phase 3
0.6786	Remote Similarity	NPD7808	Phase 3
0.6776	Remote Similarity	NPD6190	Approved
0.6769	Remote Similarity	NPD6685	Approved
0.6747	Remote Similarity	NPD7054	Approved
0.6741	Remote Similarity	NPD2629	Approved
0.6739	Remote Similarity	NPD8516	Approved
0.6739	Remote Similarity	NPD8517	Approved
0.6739	Remote Similarity	NPD8515	Approved
0.6726	Remote Similarity	NPD7251	Discontinued
0.6726	Remote Similarity	NPD7685	Pre-registration
0.6713	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD7228	Approved
0.6687	Remote Similarity	NPD7799	Discontinued
0.6667	Remote Similarity	NPD6797	Phase 2
0.6667	Remote Similarity	NPD6010	Discontinued
0.6627	Remote Similarity	NPD7240	Approved
0.6619	Remote Similarity	NPD8513	Phase 3
0.6614	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6601	Remote Similarity	NPD4628	Phase 3
0.6599	Remote Similarity	NPD6233	Phase 2
0.6571	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD1238	Approved
0.6561	Remote Similarity	NPD5403	Approved
0.656	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD2182	Approved
0.6538	Remote Similarity	NPD5765	Approved
0.6538	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD5401	Approved
0.6533	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD7097	Phase 1
0.6519	Remote Similarity	NPD6912	Phase 3
0.6513	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD9495	Approved
0.6479	Remote Similarity	NPD1091	Approved
0.6474	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD4198	Discontinued
0.6444	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD4380	Phase 2
0.6434	Remote Similarity	NPD2066	Phase 3
0.6433	Remote Similarity	NPD6559	Discontinued
0.6433	Remote Similarity	NPD8368	Discontinued
0.642	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD6798	Discontinued
0.6419	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD7075	Discontinued
0.6395	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD8166	Discontinued
0.638	Remote Similarity	NPD5402	Approved
0.6379	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD7458	Discontinued
0.6374	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD689	Discontinued
0.6364	Remote Similarity	NPD1237	Approved
0.6359	Remote Similarity	NPD8320	Phase 1
0.6359	Remote Similarity	NPD8319	Approved
0.6358	Remote Similarity	NPD37	Approved
0.6357	Remote Similarity	NPD5926	Approved
0.6351	Remote Similarity	NPD7008	Discontinued
0.635	Remote Similarity	NPD8133	Approved
0.635	Remote Similarity	NPD7094	Approved
0.635	Remote Similarity	NPD6858	Approved
0.6341	Remote Similarity	NPD4965	Approved
0.6341	Remote Similarity	NPD4966	Approved
0.6341	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD4967	Phase 2
0.6333	Remote Similarity	NPD5120	Approved
0.6333	Remote Similarity	NPD5121	Approved
0.6333	Remote Similarity	NPD5119	Approved
0.6328	Remote Similarity	NPD1989	Approved
0.6324	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6322	Remote Similarity	NPD8407	Phase 2
0.632	Remote Similarity	NPD46	Approved
0.632	Remote Similarity	NPD6698	Approved
0.6319	Remote Similarity	NPD6637	Approved
0.6312	Remote Similarity	NPD9545	Approved
0.6312	Remote Similarity	NPD1653	Approved
0.6306	Remote Similarity	NPD7236	Approved
0.6298	Remote Similarity	NPD7700	Phase 2
0.6298	Remote Similarity	NPD7699	Phase 2
0.6296	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD4136	Approved
0.6294	Remote Similarity	NPD3818	Discontinued
0.6294	Remote Similarity	NPD7830	Approved
0.6294	Remote Similarity	NPD7829	Approved
0.6294	Remote Similarity	NPD4135	Approved
0.6294	Remote Similarity	NPD4106	Approved
0.6291	Remote Similarity	NPD1933	Approved
0.6291	Remote Similarity	NPD6355	Discontinued
0.6288	Remote Similarity	NPD1929	Approved
0.6288	Remote Similarity	NPD1930	Approved
0.6288	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD6832	Phase 2
0.6284	Remote Similarity	NPD4617	Approved
0.6284	Remote Similarity	NPD5203	Approved
0.6284	Remote Similarity	NPD4620	Approved
0.6284	Remote Similarity	NPD5201	Approved
0.6275	Remote Similarity	NPD7033	Discontinued
0.6268	Remote Similarity	NPD7503	Approved
0.6267	Remote Similarity	NPD4062	Phase 3
0.6266	Remote Similarity	NPD6799	Approved
0.6265	Remote Similarity	NPD6234	Discontinued
0.6258	Remote Similarity	NPD6801	Discontinued
0.625	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.625	Remote Similarity	NPD4806	Approved
0.625	Remote Similarity	NPD8150	Discontinued
0.625	Remote Similarity	NPD4807	Approved
0.625	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6242	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD164	Approved
0.624	Remote Similarity	NPD5346	Phase 2
0.624	Remote Similarity	NPD5347	Phase 2
0.6233	Remote Similarity	NPD5667	Approved
0.6224	Remote Similarity	NPD5306	Approved
0.6224	Remote Similarity	NPD5305	Approved
0.622	Remote Similarity	NPD7819	Suspended
0.6218	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6212	Remote Similarity	NPD1932	Approved
0.6211	Remote Similarity	NPD7239	Suspended
0.621	Remote Similarity	NPD1282	Approved
0.621	Remote Similarity	NPD4793	Discontinued
0.62	Remote Similarity	NPD3764	Approved
0.6199	Remote Similarity	NPD3751	Discontinued
0.6197	Remote Similarity	NPD8294	Approved
0.6197	Remote Similarity	NPD7741	Discontinued
0.6197	Remote Similarity	NPD8377	Approved
0.6196	Remote Similarity	NPD7411	Suspended
0.619	Remote Similarity	NPD2628	Approved
0.619	Remote Similarity	NPD2797	Approved
0.619	Remote Similarity	NPD2160	Approved
0.619	Remote Similarity	NPD7199	Phase 2
0.619	Remote Similarity	NPD3673	Approved
0.619	Remote Similarity	NPD8127	Discontinued
0.619	Remote Similarity	NPD3672	Approved
0.619	Remote Similarity	NPD2625	Approved
0.619	Remote Similarity	NPD2627	Approved
0.619	Remote Similarity	NPD2159	Approved
0.619	Remote Similarity	NPD7838	Discovery
0.619	Remote Similarity	NPD2626	Approved
0.6181	Remote Similarity	NPD8328	Phase 3
0.618	Remote Similarity	NPD8360	Approved
0.618	Remote Similarity	NPD8435	Approved
0.618	Remote Similarity	NPD8361	Approved
0.618	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6178	Remote Similarity	NPD2575	Approved
0.6178	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD6166	Phase 2
0.6174	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD2613	Approved
0.6173	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6172	Remote Similarity	NPD1202	Approved
0.6164	Remote Similarity	NPD7876	Discontinued
0.6159	Remote Similarity	NPD7715	Approved
0.6159	Remote Similarity	NPD7961	Discontinued
0.6159	Remote Similarity	NPD7714	Approved
0.6158	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6158	Remote Similarity	NPD7783	Phase 2
0.6154	Remote Similarity	NPD8379	Approved
0.6154	Remote Similarity	NPD8380	Approved
0.6154	Remote Similarity	NPD8378	Approved
0.6154	Remote Similarity	NPD8296	Approved
0.6154	Remote Similarity	NPD3787	Discontinued
0.6154	Remote Similarity	NPD4105	Approved
0.6154	Remote Similarity	NPD4102	Approved
0.6154	Remote Similarity	NPD8335	Approved
0.6143	Remote Similarity	NPD5951	Approved
0.6138	Remote Similarity	NPD6287	Discontinued
0.6138	Remote Similarity	NPD8151	Discontinued
0.6135	Remote Similarity	NPD8417	Discontinued
0.6133	Remote Similarity	NPD6534	Approved
0.6133	Remote Similarity	NPD6535	Approved
0.6129	Remote Similarity	NPD7435	Discontinued
0.6127	Remote Similarity	NPD2347	Approved
0.6125	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD3225	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data