NPASS Compound

Natural Product: NPC480418

Natural Product ID	NPC480418
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PFSKILNTQIYQKJ-XWHBEEMPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 191201 0 0 0 0 0 0 0 0999 V2000 7.0798 -3.2736 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 -2.0144 1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7379 -1.5923 0.9762 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1447 -0.3926 1.8220 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8253 0.1269 2.4295 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9060 0.2554 1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4039 -1.0631 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8975 1.1883 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7929 1.8933 0.1963 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2126 3.3669 0.2729 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3276 3.7855 -1.2066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9930 3.5525 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 2.2609 -1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 1.9597 -0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5535 0.8982 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 1.0226 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.1961 1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -0.1414 1.0830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5344 -1.2006 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -1.9971 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -2.7032 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -4.1834 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -2.4509 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -2.2269 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -0.7043 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5848 -0.1952 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -0.2186 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 0.2426 -1.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 0.4976 -0.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6760 0.9726 -0.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7764 2.1071 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -0.1862 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9114 -0.1513 -1.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4655 0.3304 0.1641 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7056 1.4813 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9997 1.5334 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1848 2.7907 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 1.2857 0.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4669 2.4557 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 1.9310 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 1.3114 0.4145 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5657 2.3647 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 0.3232 0.9876 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9688 -0.7492 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 1.1294 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 0.2386 2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7789 0.7601 0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7289 0.1198 0.7480 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5928 0.9092 1.6652 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3667 2.0098 0.9916 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3272 1.7239 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5964 0.2334 -0.6355 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0313 -0.1023 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4813 -1.3752 -2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5730 -1.7640 -1.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7633 -2.1125 -2.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.9599 -2.2418 -1.4941 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7029 -3.0835 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2958 -3.0136 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3354 -2.9154 -0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1114 -4.4066 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0755 -2.7306 -2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0066 -0.9854 -3.2077 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5689 -0.5370 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3870 2.4117 -1.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9287 3.2784 1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5641 0.0099 2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4245 0.6992 -2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 5.1231 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3800 3.5819 0.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 1.2366 3.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5431 0.6727 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7968 1.1538 1.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5198 1.4306 -0.0584 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6548 2.3353 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9530 3.3224 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3435 2.6081 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0118 2.9951 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 2.5095 1.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7254 1.5431 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9436 0.3485 -0.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6268 -2.6619 1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2848 -3.0138 0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7831 -3.1491 0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3799 -3.1826 -1.1163 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6904 -4.2146 -1.9864 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2381 -4.3870 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8874 -4.3065 -0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 -3.7537 -3.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7496 -3.4684 -1.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3324 -2.0975 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -3.4559 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -3.1232 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 -4.1699 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -2.4480 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 -1.3642 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 -0.6698 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4409 -0.6711 3.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5145 0.4961 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 1.4779 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 3.9519 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1195 3.1351 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 4.3325 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 3.6440 -2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 2.8802 0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -0.7162 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -1.8798 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -2.7422 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.3724 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -4.6566 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -4.3948 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -4.6631 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 -1.4142 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -2.5603 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5046 -3.1233 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -2.5760 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -2.6212 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -0.4496 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -0.6073 -2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 1.1280 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 -0.5325 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 -0.5285 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 3.0587 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 1.8056 -2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 2.3108 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.2940 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -1.1638 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3702 -1.1554 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 -0.5293 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 2.5032 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7685 0.7684 2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 1.1851 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7987 2.5543 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3927 3.5205 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 3.2694 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 0.4215 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 2.7009 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 3.3604 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 2.8256 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.2764 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 3.2563 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 1.9858 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 2.7484 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -1.7782 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -0.7216 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.7100 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.5397 2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 1.9898 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.8100 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -0.6950 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2705 -0.7107 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0844 1.2795 2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4616 1.9936 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4157 2.0527 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4725 0.0349 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1101 0.0118 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7353 0.6750 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9870 -1.0043 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5846 -3.0174 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1830 -1.2035 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3644 -2.6949 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1384 -3.8742 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2182 -2.0876 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0520 -4.4013 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5449 -1.9497 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2217 -0.7008 -3.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0070 2.8027 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2952 3.5758 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1612 -0.9125 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8346 0.2340 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 5.2165 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3831 4.4776 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 2.0265 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3458 0.5727 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8420 2.0484 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6638 4.1020 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0043 3.8420 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0781 1.9894 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5768 2.8834 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9309 4.0720 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5414 1.1278 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4305 0.2502 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0806 -2.3698 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0265 -4.1351 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2731 -2.2016 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2241 -5.2022 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5946 -3.6828 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9505 -5.4131 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2449 -2.9113 -3.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0289 -3.7531 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2603 -1.8609 0.7177 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 4 5 1 0 5 6 1 0 6 7 1 0 6 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 1 0 15 16 1 0 16 17 2 0 18 16 1 6 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 6 41 43 1 0 43 44 1 1 43 45 1 0 45 46 1 0 34 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 57 62 1 0 56 63 1 0 52 64 1 0 51 65 1 0 50 66 1 0 49 67 1 0 33 68 1 0 11 69 1 0 10 70 1 0 5 71 1 0 4 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 75 78 1 0 78 79 1 0 75 80 1 1 74 81 1 0 3 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 86 89 1 0 85 90 1 0 84 91 1 0 7 2 1 0 14 9 1 0 46 18 1 0 64 48 1 0 79 73 1 0 88 83 1 0 25 18 1 0 43 26 1 0 60 55 1 0 41 29 1 0 38 30 1 0 1 92 1 0 1 93 1 0 1 94 1 0 2 95 1 1 3 96 1 6 4 97 1 1 5 98 1 1 6 99 1 6 9100 1 6 10101 1 1 11102 1 6 12103 1 0 12104 1 0 14105 1 1 19106 1 0 19107 1 0 20108 1 0 20109 1 0 22110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 25118 1 6 27119 1 0 28120 1 0 28121 1 0 29122 1 1 31123 1 0 31124 1 0 31125 1 0 32126 1 0 32127 1 0 33128 1 6 34129 1 1 36130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 37135 1 0 38136 1 1 39137 1 0 39138 1 0 40139 1 0 40140 1 0 42141 1 0 42142 1 0 42143 1 0 44144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 48151 1 1 49152 1 1 50153 1 1 51154 1 6 52155 1 1 53156 1 0 53157 1 0 55158 1 1 56159 1 6 57160 1 1 58161 1 1 59162 1 0 59163 1 0 61164 1 0 62165 1 0 63166 1 0 65167 1 0 66168 1 0 67169 1 0 68170 1 0 69171 1 0 70172 1 0 71173 1 0 73174 1 1 74175 1 6 76176 1 0 76177 1 0 77178 1 0 78179 1 0 78180 1 0 80181 1 0 81182 1 0 83183 1 6 84184 1 1 85185 1 6 86186 1 6 87187 1 0 87188 1 0 89189 1 0 90190 1 0 91191 1 0 M END

Standard InCHIKey	PFSKILNTQIYQKJ-XWHBEEMPSA-N
Standard InCHI	InChI=1S/C62H100O29/c1-25-44(87-50-41(74)36(69)30(66)20-81-50)45(88-54-47(77)62(79,23-63)24-84-54)43(76)52(85-25)89-46-37(70)31(67)21-82-53(46)91-55(78)61-15-13-56(2,3)17-27(61)26-9-10-34-58(6)18-28(64)48(57(4,5)33(58)11-12-60(34,8)59(26,7)14-16-61)90-51-42(75)39(72)38(71)32(86-51)22-83-49-40(73)35(68)29(65)19-80-49/h9,25,27-54,63-77,79H,10-24H2,1-8H3/t25-,27-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38+,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,58-,59+,60+,61-,62+/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@@](CO)(CO1)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1308.64	Volume:	1236.43 ? Van der Waals volume.
Dense:	1.058	LogP:	1.141 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.744 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.217 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	15.0	Rigid Bonds:	62.0
TPSA:	451.51 ? Topological Polar Surface Area.	H-Bond Acceptor:	29.0
H-Bond Donor:	16.0	Rings:	11.0
Heavy Atoms:	29.0

MedChem Properties

QED Drug-Likeness Score:	0.045	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.661	Fsp³:	0.952
MCE-18:	238.843 ? 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:	0.689	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.003 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.29	Promiscuous compounds:	0.301

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.814	MDCK Permeability:	-5.035
Pgp-inhibitor:	0.0	Pgp-substrate:	0.981
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):	0.688
20% Bioavailability (F20%):	0.613	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.027
Plasma Protein Binding (PPB):	69.152%	Volume Distribution (VD):	-0.344
Fu:	15.584% ? 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:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.092
HLM stability:	0.034 ? 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):

-0.637

Half-life (T1/2):

3.781

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.002
Human Hepatotoxicity (H-HT):	0.727	Drug-induced Liver Injury (DILI):	0.757
AMES Toxicity:	0.987	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.009	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.503	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.055	RPMI-8226 Immunitoxicity:	0.592
A549 Cytotoxicity:	0.982	Hek293 Cytotoxicity:	0.612
BCF:	1.463 ? 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:	3.638 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.372 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.41 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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	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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[30931559]

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 NPC480418 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	24175
0.1-0.2	22118
0.2-0.3	2631
0.3-0.4	557
0.4-0.5	241
0.5-0.6	97
0.6-0.7	32
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8803	High Similarity	NPC480417
0.7903	Intermediate Similarity	NPC480422
0.7778	Intermediate Similarity	NPC480421
0.7692	Intermediate Similarity	NPC480419
0.6748	Remote Similarity	NPC475899
0.664	Remote Similarity	NPC480423
0.6515	Remote Similarity	NPC142151
0.6434	Remote Similarity	NPC473645
0.6391	Remote Similarity	NPC267694
0.6387	Remote Similarity	NPC63159
0.637	Remote Similarity	NPC51099
0.6316	Remote Similarity	NPC70809
0.6293	Remote Similarity	NPC480420
0.6269	Remote Similarity	NPC224381
0.6241	Remote Similarity	NPC144644
0.6241	Remote Similarity	NPC170407
0.619	Remote Similarity	NPC60557
0.619	Remote Similarity	NPC67857
0.6172	Remote Similarity	NPC123199
0.6165	Remote Similarity	NPC236638
0.6165	Remote Similarity	NPC294453
0.6119	Remote Similarity	NPC37860
0.6063	Remote Similarity	NPC76972
0.6063	Remote Similarity	NPC469782
0.6063	Remote Similarity	NPC204414
0.6061	Remote Similarity	NPC13998
0.6058	Remote Similarity	NPC68767
0.6048	Remote Similarity	NPC481079
0.6047	Remote Similarity	NPC135904
0.6045	Remote Similarity	NPC202828
0.6045	Remote Similarity	NPC119592
0.6032	Remote Similarity	NPC815
0.6016	Remote Similarity	NPC79643
0.6	Remote Similarity	NPC295823
0.6	Remote Similarity	NPC174720
0.6	Remote Similarity	NPC475467
0.5985	Remote Similarity	NPC57484
0.5966	Remote Similarity	NPC295371
0.5957	Remote Similarity	NPC478822
0.5942	Remote Similarity	NPC293031
0.5931	Remote Similarity	NPC472268
0.5899	Remote Similarity	NPC153673
0.5896	Remote Similarity	NPC41061
0.5896	Remote Similarity	NPC227551
0.5873	Remote Similarity	NPC241909
0.5862	Remote Similarity	NPC297950
0.5809	Remote Similarity	NPC305981
0.5809	Remote Similarity	NPC481081
0.5786	Remote Similarity	NPC110385
0.5775	Remote Similarity	NPC275225
0.5766	Remote Similarity	NPC261506
0.5766	Remote Similarity	NPC4328
0.5764	Remote Similarity	NPC489208
0.5763	Remote Similarity	NPC48499
0.5714	Remote Similarity	NPC488560
0.5704	Remote Similarity	NPC286457
0.5703	Remote Similarity	NPC104137
0.5703	Remote Similarity	NPC26626
0.5703	Remote Similarity	NPC481078
0.5672	Remote Similarity	NPC481080
0.5656	Remote Similarity	NPC469946
0.5652	Remote Similarity	NPC298034
0.5652	Remote Similarity	NPC71065
0.5645	Remote Similarity	NPC488526
0.5643	Remote Similarity	NPC250247
0.562	Remote Similarity	NPC293330
0.561	Remote Similarity	NPC112352
0.5588	Remote Similarity	NPC473452
0.5563	Remote Similarity	NPC489209
0.5556	Remote Similarity	NPC488517
0.5548	Remote Similarity	NPC472269
0.5537	Remote Similarity	NPC139894
0.5528	Remote Similarity	NPC473343
0.5493	Remote Similarity	NPC102505
0.5493	Remote Similarity	NPC488514
0.5492	Remote Similarity	NPC150400
0.5486	Remote Similarity	NPC477464
0.5462	Remote Similarity	NPC31838
0.5462	Remote Similarity	NPC187290
0.5441	Remote Similarity	NPC487505
0.5441	Remote Similarity	NPC85154
0.5433	Remote Similarity	NPC297263
0.5429	Remote Similarity	NPC309223
0.5426	Remote Similarity	NPC301449
0.5426	Remote Similarity	NPC601290
0.5373	Remote Similarity	NPC165204
0.5366	Remote Similarity	NPC480424
0.5357	Remote Similarity	NPC477463
0.5352	Remote Similarity	NPC482010
0.5338	Remote Similarity	NPC300419
0.5333	Remote Similarity	NPC155410
0.5329	Remote Similarity	NPC45606
0.5324	Remote Similarity	NPC258617
0.5317	Remote Similarity	NPC104071
0.531	Remote Similarity	NPC8524
0.5299	Remote Similarity	NPC123522
0.5299	Remote Similarity	NPC192600
0.5294	Remote Similarity	NPC475160
0.5294	Remote Similarity	NPC100639
0.5294	Remote Similarity	NPC470218
0.5294	Remote Similarity	NPC473714
0.5289	Remote Similarity	NPC29069
0.5286	Remote Similarity	NPC43550
0.5276	Remote Similarity	NPC102439
0.5274	Remote Similarity	NPC33012
0.5252	Remote Similarity	NPC110633
0.5224	Remote Similarity	NPC475287
0.5197	Remote Similarity	NPC30735
0.5194	Remote Similarity	NPC475504
0.5182	Remote Similarity	NPC191827
0.5177	Remote Similarity	NPC65105
0.5157	Remote Similarity	NPC482013
0.5156	Remote Similarity	NPC164389
0.5156	Remote Similarity	NPC232237
0.5156	Remote Similarity	NPC473459
0.5139	Remote Similarity	NPC220160
0.5122	Remote Similarity	NPC179434
0.5105	Remote Similarity	NPC482012
0.5097	Remote Similarity	NPC220838
0.5077	Remote Similarity	NPC222580
0.5071	Remote Similarity	NPC476068
0.5067	Remote Similarity	NPC475368
0.5039	Remote Similarity	NPC263756
0.5039	Remote Similarity	NPC251768
0.5039	Remote Similarity	NPC46665
0.5039	Remote Similarity	NPC480475
0.5038	Remote Similarity	NPC488515
0.5036	Remote Similarity	NPC471577
0.5034	Remote Similarity	NPC478823
0.5034	Remote Similarity	NPC478824
0.5033	Remote Similarity	NPC475177
0.5033	Remote Similarity	NPC484831
0.5033	Remote Similarity	NPC484830

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480418 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7808
0.1-0.2	1305
0.2-0.3	35
0.3-0.4	2
0.4-0.5	0
0.5-0.6	0
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
		NPD

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