NPASS Compound

Natural Product: NPC486503

Natural Product ID	NPC486503
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JRQOVZFYMIMYDG-KAIQXEDGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	52952313
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 370378 0 0 0 0 0 0 0 0999 V2000 -9.4507 -3.3983 -4.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0818 -3.2782 -4.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3607 -4.5765 -4.5175 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1177 -5.7575 -3.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0156 -4.5020 -3.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4536 -4.3226 -2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -3.2202 -1.7126 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7198 -2.8997 -0.3748 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6894 -2.1793 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -3.1420 0.6391 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -4.9471 1.6518 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -4.6744 3.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -4.4506 3.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2049 -4.2474 5.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -5.0490 6.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 -4.8594 7.5833 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5136 -6.0038 8.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -5.9551 9.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -6.9093 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2309 -4.9103 10.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -5.0669 8.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -4.1724 8.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -2.7869 8.5344 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4755 -2.3385 9.8234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6592 -2.6298 11.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -0.9818 9.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -1.9012 8.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.6722 8.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.2739 7.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -3.5495 7.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -3.2069 8.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -1.7108 8.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -1.2957 7.5675 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0700 -1.3543 6.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 -0.4240 5.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -0.0395 4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -1.0285 3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -1.1130 2.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 -0.3155 1.6056 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4945 1.1357 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9488 1.9429 0.9872 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 3.9682 1.5558 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 4.9725 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 6.1824 0.9369 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6270 5.5955 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7768 5.9535 1.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0764 5.5884 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4262 4.1590 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 3.4297 0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7798 3.4726 -0.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3410 4.6630 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7194 5.0919 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7814 4.1365 -1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1778 4.0091 -2.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3223 3.3890 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 2.2247 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7763 1.2570 -0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4127 0.0559 -0.9122 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2692 -0.5620 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4511 0.3110 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4769 -0.7715 1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6464 -1.0403 -1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 -2.2092 -0.9822 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9312 -3.3613 -1.5316 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9064 -4.1061 -2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2051 -5.4923 -3.2507 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0081 -5.2931 -4.8406 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -5.1786 -4.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -3.9593 -4.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1509 -4.2249 -5.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -4.8584 -4.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 -5.3444 -4.3881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3308 -5.4956 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -6.3886 -2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -4.6470 -5.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -5.3652 -5.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 -5.1236 -6.9506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2159 -5.8590 -8.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -5.8869 -9.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -5.0255 -10.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -5.3421 -11.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 -6.3979 -10.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -7.1024 -11.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 -8.1972 -10.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -8.5322 -9.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -7.8297 -9.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -6.7466 -9.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 -5.5029 -6.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -6.3618 -5.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -5.0638 -6.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6112 -4.1424 -7.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 -4.8533 -8.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -5.9052 -7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 -5.3493 -6.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6534 -6.1192 -4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3219 -5.7443 -3.8889 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -7.3857 -4.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -3.2654 -5.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -3.7212 -6.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3082 -3.8125 -3.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -2.8151 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 -3.0555 -0.8482 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8889 -4.1510 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -4.7748 0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 -2.0867 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -0.8609 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 0.0493 -0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -1.6063 -2.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6078 -4.3248 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 -4.0817 0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4220 -4.9536 1.8921 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7841 -4.2885 3.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0172 -5.3864 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 -6.5782 1.8549 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7138 -7.5060 1.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -7.2296 2.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -7.1340 2.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -6.8682 3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -6.0731 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -6.3247 2.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -7.2900 2.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6553 -8.4840 3.6344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4865 -8.1179 5.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 -9.2821 3.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -6.6536 3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -5.4317 3.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -7.5382 3.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -4.7438 2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -7.0849 4.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -4.4200 2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -5.6151 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8850 -0.8015 -2.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7552 2.1699 -2.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4834 3.4902 2.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 4.6658 2.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 7.2116 0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1024 7.8102 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 9.1385 -1.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7149 10.1414 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9267 9.7607 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 10.2701 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 9.5226 -0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 9.7575 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 10.1448 0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8267 9.2518 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6986 8.2706 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 8.7175 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 9.9533 0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 10.9063 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 11.9341 -0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 10.7748 -0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0061 11.7840 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 13.2068 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 13.5397 -1.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 14.1501 0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 9.4608 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 8.8064 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9186 7.4348 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3029 7.3287 -0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 6.8484 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6491 6.7911 -0.4898 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8356 7.5180 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 8.9788 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5233 9.8220 0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 9.5271 0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2687 5.5963 -0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4293 4.4216 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6602 3.6042 -0.5418 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6399 4.2374 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2384 5.5342 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0362 5.4281 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6764 6.6775 -1.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9670 7.8449 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7895 7.7560 -2.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.5867 9.1369 -1.8543 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5130 2.2645 -0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9439 1.2145 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2168 -0.1262 0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8076 0.0579 1.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.1259 0.8107 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1008 -1.2031 2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0162 -0.9154 0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9876 -2.1181 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1785 -2.6783 -0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9153 1.1854 -1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3266 3.7064 -1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 6.3337 -2.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 9.3548 -2.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 9.6492 -1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 7.3183 -1.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 -1.8750 4.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -2.4420 5.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -6.3924 8.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -3.1155 5.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -5.4055 -1.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8411 -4.3856 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2625 -3.4311 -6.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0514 -2.5465 -4.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 -3.1306 -3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4725 -2.4608 -4.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -4.6888 -5.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7390 -6.2593 -4.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7762 -5.4080 -3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4395 -6.5649 -3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 -3.6668 -4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9271 -3.8817 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1319 -1.9799 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 -1.1883 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 -5.4397 4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 -3.7221 3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -3.4611 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -3.9434 7.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -6.9733 7.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -5.8423 7.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -7.6917 9.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 -5.0866 11.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -2.6476 7.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -2.8858 9.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -1.7824 11.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -3.5657 10.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -2.8794 11.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -0.7071 10.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -4.0314 6.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 -4.2728 8.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -3.6384 7.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -3.5414 9.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 -1.3339 7.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.2785 9.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.2545 7.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 0.8421 4.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 0.3693 3.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -0.5859 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.3859 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8067 1.6275 2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5217 4.4715 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9442 5.4411 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 6.4932 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 6.1568 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 5.9667 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 3.3407 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 5.5618 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2820 4.5627 -2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9045 6.0338 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8116 5.4382 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2620 3.0238 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2431 0.3646 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6684 -1.5518 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2384 1.1573 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2900 -0.2479 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9082 0.6848 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0686 -0.9016 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0825 -3.1092 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7477 -4.4776 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3577 -3.3554 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -6.0548 -4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -5.4987 -5.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 -3.0217 -4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -6.4291 -4.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -5.9457 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -4.5383 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -7.2606 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -4.0242 -7.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 -5.4253 -8.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -6.9270 -7.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -4.2174 -10.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 -4.8923 -12.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -6.8376 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -8.7638 -11.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -9.3866 -9.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2729 -8.1106 -8.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 -3.2212 -7.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 -3.9142 -8.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 -4.0980 -8.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -5.3017 -9.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 -5.9473 -7.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 -6.8750 -7.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -4.3065 -5.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -7.7203 -3.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -2.8073 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -4.1719 -6.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -3.6693 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -3.6866 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 -4.8814 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 -5.6521 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.0197 -1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 -1.4557 -3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0724 -5.8746 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6131 -4.8983 3.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9229 -4.3097 3.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 -3.2310 3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -8.5351 2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -7.7112 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 -6.2116 4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -7.8272 3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -7.6992 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -9.0823 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -8.4196 5.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -8.5674 5.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -6.9942 5.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 -9.4420 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -7.3979 4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -4.1617 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -7.3717 4.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -4.7760 2.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4532 -6.4454 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7298 -1.5800 -3.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3169 1.4720 -3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 2.5304 2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 4.6257 3.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 9.1175 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3744 11.1471 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 9.1649 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5167 10.6713 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 9.1572 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 9.5495 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 10.2090 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5472 11.2953 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 11.2237 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8188 8.7690 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 9.8328 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 7.2846 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 8.2406 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 8.8418 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 7.9115 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 10.8997 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 11.6136 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 11.6467 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 13.4736 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6159 13.2225 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 13.2298 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 14.6723 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 14.2287 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 13.9276 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 15.1748 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 6.6665 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 7.1538 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2264 7.5144 -1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 7.1118 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8415 7.4141 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3254 10.8286 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 10.1301 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2317 3.6577 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5133 3.5237 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2198 4.2998 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9769 5.8505 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4560 6.3218 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7932 4.6364 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3662 5.2025 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7396 6.7520 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2387 6.8954 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7832 9.5229 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8634 9.7239 -2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9950 -0.5960 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1096 0.6029 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9319 0.2077 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4142 1.1166 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0072 1.7338 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6791 -1.0082 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0531 -2.5662 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1271 1.5156 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3944 3.9336 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2132 6.6839 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 10.2575 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 9.6830 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3581 6.3125 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -2.1956 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7598 -2.4367 4.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -6.5959 8.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -3.1272 6.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8903 -5.6465 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 18 20 1 0 16 21 1 0 21 22 2 3 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 23 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 3 35 36 1 0 36 37 1 0 37 38 2 3 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 47 48 1 0 48 49 2 3 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 50 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 58 62 1 0 62 63 2 3 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 2 3 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 2 3 76 77 1 0 77 78 1 0 78 79 1 0 79 80 2 0 80 81 1 0 81 82 1 0 82 83 2 0 83 84 1 0 84 85 2 0 85 86 1 0 86 87 2 0 77 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 2 3 95 97 1 0 75 98 1 0 70 99 1 0 69100 1 0 100101 2 3 101102 1 0 102103 1 0 103104 1 0 102105 1 0 105106 2 3 106107 1 0 101108 1 0 64109 1 0 109110 2 3 110111 1 0 111112 1 0 111113 1 0 113114 2 3 114115 1 0 115116 1 0 116117 2 3 117118 1 0 118119 1 0 119120 2 3 120121 1 0 121122 1 0 122123 1 0 122124 1 0 121125 1 0 125126 2 3 125127 1 0 119128 1 0 116129 1 0 113130 1 0 109131 1 0 62132 1 0 56133 1 0 48134 1 0 45135 1 0 44136 1 0 136137 2 3 137138 1 0 138139 1 0 139140 1 0 139141 1 0 138142 1 0 142143 2 3 143144 1 0 144145 1 0 145146 1 0 146147 1 0 147148 1 0 148149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 153154 1 0 153155 1 0 151156 1 0 156157 2 3 157158 1 0 158159 1 0 159160 2 3 160161 1 0 161162 1 0 162163 1 0 163164 2 3 163165 1 0 161166 1 0 166167 2 3 167168 1 0 168169 1 0 169170 1 0 170171 1 0 171172 1 0 172173 1 0 173174 2 3 173175 1 0 168176 1 0 176177 2 3 177178 1 0 178179 1 0 179180 1 0 179181 1 0 178182 1 0 182183 2 3 183184 1 0 177185 1 0 167186 1 0 160187 1 0 157188 1 0 143189 1 0 137190 1 0 37191 1 0 34192 1 0 21193 1 0 14194 1 0 6195 1 0 96 5 1 0 148144 1 0 183 8 1 0 126 13 1 0 33 29 1 0 106 39 1 0 87 79 1 0 94 90 1 0 87 82 1 0 1196 1 0 1197 1 0 1198 1 0 2199 1 0 2200 1 0 3201 1 6 4202 1 0 4203 1 0 4204 1 0 5205 1 6 8206 1 1 9207 1 0 9208 1 0 12209 1 0 12210 1 0 13211 1 6 16212 1 6 17213 1 0 17214 1 0 19215 1 0 20216 1 0 23217 1 6 24218 1 1 25219 1 0 25220 1 0 25221 1 0 26222 1 0 30223 1 0 30224 1 0 31225 1 0 31226 1 0 32227 1 0 32228 1 0 33229 1 1 36230 1 0 36231 1 0 39232 1 1 40233 1 0 40234 1 0 43235 1 0 43236 1 0 44237 1 1 47238 1 0 47239 1 0 50240 1 6 51241 1 0 51242 1 0 52243 1 0 52244 1 0 55245 1 0 58246 1 6 59247 1 6 60248 1 0 60249 1 0 60250 1 0 61251 1 0 64252 1 6 65253 1 0 65254 1 0 68255 1 0 68256 1 0 69257 1 6 72258 1 6 73259 1 0 73260 1 0 74261 1 0 77262 1 6 78263 1 0 78264 1 0 80265 1 0 81266 1 0 83267 1 0 84268 1 0 85269 1 0 86270 1 0 91271 1 0 91272 1 0 92273 1 0 92274 1 0 93275 1 0 93276 1 0 94277 1 1 97278 1 0 98279 1 0 99280 1 0 102281 1 1 103282 1 0 103283 1 0 104284 1 0 107285 1 0 108286 1 0 111287 1 6 112288 1 0 112289 1 0 112290 1 0 115291 1 0 115292 1 0 118293 1 0 118294 1 0 121295 1 6 122296 1 6 123297 1 0 123298 1 0 123299 1 0 124300 1 0 127301 1 0 128302 1 0 129303 1 0 130304 1 0 131305 1 0 132306 1 0 133307 1 0 134308 1 0 135309 1 0 138310 1 6 139311 1 0 140312 1 0 140313 1 0 140314 1 0 141315 1 0 141316 1 0 141317 1 0 144318 1 1 145319 1 0 145320 1 0 146321 1 0 146322 1 0 147323 1 0 147324 1 0 151325 1 6 152326 1 0 152327 1 0 153328 1 0 154329 1 0 154330 1 0 154331 1 0 155332 1 0 155333 1 0 155334 1 0 158335 1 0 158336 1 0 161337 1 6 162338 1 0 162339 1 0 164340 1 0 165341 1 0 168342 1 6 169343 1 0 169344 1 0 170345 1 0 170346 1 0 171347 1 0 171348 1 0 172349 1 0 174350 1 0 175351 1 0 175352 1 0 178353 1 6 179354 1 1 180355 1 0 180356 1 0 180357 1 0 181358 1 0 184359 1 0 185360 1 0 186361 1 0 187362 1 0 188363 1 0 189364 1 0 190365 1 0 191366 1 0 192367 1 0 193368 1 0 194369 1 0 195370 1 0 M END

Standard InCHIKey	JRQOVZFYMIMYDG-KAIQXEDGSA-N
Standard InCHI	InChI=1S/C115H175N35O39S6/c1-12-51(6)86-108(183)139-73-48-195-194-47-72-101(176)133-63(34-78(117)158)96(171)147-90(56(11)156)114(189)150-30-16-22-74(150)104(179)126-40-82(162)130-69-44-191-190-43-68(138-107(182)85(50(4)5)143-105(180)75-23-17-28-148(75)112(187)64(31-49(2)3)129-81(161)39-124-92(167)62(33-77(116)157)132-94(169)60(21-15-27-120-115(118)119)131-110(185)88(54(9)154)146-103(73)178)93(168)125-38-80(160)128-61(25-26-84(164)165)95(170)145-89(55(10)155)111(186)140-70(99(174)127-52(7)91(166)123-36-79(159)122-37-83(163)142-87(53(8)153)109(184)141-72)45-192-193-46-71(137-98(173)67(42-152)135-100(69)175)102(177)136-66(41-151)97(172)134-65(32-57-35-121-59-20-14-13-19-58(57)59)113(188)149-29-18-24-76(149)106(181)144-86/h13-14,19-20,35,49-56,60-76,85-90,121,151-156H,12,15-18,21-34,36-48H2,1-11H3,(H2,116,157)(H2,117,158)(H,122,159)(H,123,166)(H,124,167)(H,125,168)(H,126,179)(H,127,174)(H,128,160)(H,129,161)(H,130,162)(H,131,185)(H,132,169)(H,133,176)(H,134,172)(H,135,175)(H,136,177)(H,137,173)(H,138,182)(H,139,183)(H,140,186)(H,141,184)(H,142,163)(H,143,180)(H,144,181)(H,145,170)(H,146,178)(H,147,171)(H,164,165)(H4,118,119,120)/t51-,52-,53+,54+,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-,89-,90-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@H]2CSSC[C@H]3C(=N[C@@H](CC(=N)O)C(=N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=NCC(=N[C@H]4CSSC[C@@H](C(=NCC(=N[C@@H](CCC(=O)O)C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](CO)C(=N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N5CCC[C@H]5C(=N1)O)O)O)N=C([C@H](CO)N=C4O)O)C(=N[C@@H](C)C(=NCC(=NCC(=N[C@@H]([C@@H](C)O)C(=N3)O)O)O)O)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@@H]1CCCN1C(=O)[C@H](CC(C)C)N=C(CN=C([C@H](CC(=N)O)N=C([C@H](CCCNC(=N)N)N=C([C@H]([C@@H](C)O)N=C2O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2862.11	Volume:	2661.797 ? Van der Waals volume.
Dense:	1.075	LogP:	-8.439 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.974 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.379 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	25.0	Rigid Bonds:	131.0
TPSA:	1232.8 ? Topological Polar Surface Area.	H-Bond Acceptor:	74.0
H-Bond Donor:	42.0	Rings:	10.0
Heavy Atoms:	80.0

MedChem Properties

QED Drug-Likeness Score:	0.017	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.817	Fsp³:	0.643
MCE-18:	336.164 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.333	Fluc inhibitor:	0.356 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.341 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.339 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.752	Promiscuous compounds:	0.244

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.287	MDCK Permeability:	-5.248
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.997
Plasma Protein Binding (PPB):	-24.727%	Volume Distribution (VD):	-0.887
Fu:	159.512% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-4.326

Half-life (T1/2):

10.799

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.272
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.998	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.004
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.998	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.303 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	2.903 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.583 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.134 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30114	Viola abyssinica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434649]
NPO30114	Viola abyssinica	Species	Violaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21434649]
NPO30114	Viola abyssinica	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

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	Organism Name	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	1

Activity Type	# Activity
Cell line	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5192	Cell line	U-937/GTB	Homo sapiens	IC50	=	7600.0	nM	PMID[21434649]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC486503 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	32095
0.1-0.2	16657
0.2-0.3	838
0.3-0.4	161
0.4-0.5	57
0.5-0.6	24
0.6-0.7	17
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9664	High Similarity	NPC485125
0.9396	High Similarity	NPC486508
0.8765	High Similarity	NPC329855
0.858	High Similarity	NPC329847
0.7697	Intermediate Similarity	NPC479083
0.7514	Intermediate Similarity	NPC479082
0.75	Intermediate Similarity	NPC486504
0.7039	Intermediate Similarity	NPC485244
0.6949	Remote Similarity	NPC486506
0.6949	Remote Similarity	NPC485247
0.6949	Remote Similarity	NPC486514
0.6932	Remote Similarity	NPC477635
0.6932	Remote Similarity	NPC486515
0.6824	Remote Similarity	NPC485246
0.6784	Remote Similarity	NPC485245
0.6763	Remote Similarity	NPC485243
0.6738	Remote Similarity	NPC486517
0.6494	Remote Similarity	NPC485124
0.6471	Remote Similarity	NPC329843
0.625	Remote Similarity	NPC477632
0.6193	Remote Similarity	NPC484963
0.6176	Remote Similarity	NPC480594
0.6162	Remote Similarity	NPC489511
0.6158	Remote Similarity	NPC486505
0.6011	Remote Similarity	NPC486507
0.5989	Remote Similarity	NPC484965
0.5955	Remote Similarity	NPC320968
0.5939	Remote Similarity	NPC489512
0.5934	Remote Similarity	NPC484964
0.5855	Remote Similarity	NPC477633
0.5843	Remote Similarity	NPC486513
0.5744	Remote Similarity	NPC477634
0.566	Remote Similarity	NPC483985
0.5574	Remote Similarity	NPC485115
0.5514	Remote Similarity	NPC484078
0.5455	Remote Similarity	NPC484365
0.5337	Remote Similarity	NPC485114
0.5276	Remote Similarity	NPC489216
0.5234	Remote Similarity	NPC480533
0.5226	Remote Similarity	NPC155143
0.5213	Remote Similarity	NPC482981
0.5135	Remote Similarity	NPC481408
0.5115	Remote Similarity	NPC486283
0.5113	Remote Similarity	NPC480595
0.5099	Remote Similarity	NPC479128
0.5079	Remote Similarity	NPC484364
0.5077	Remote Similarity	NPC489538
0.5026	Remote Similarity	NPC479141
0.5025	Remote Similarity	NPC489215

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC486503 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5299
0.1-0.2	3716
0.2-0.3	116
0.3-0.4	15
0.4-0.5	2
0.5-0.6	2
0.6-0.7	0
0.7-0.8	0
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
0.5515	Remote Similarity	NPD7970	Phase 4
0.5515	Remote Similarity	NPD7971	Clinical (unspecified phase)

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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