NPASS Compound

Natural Product: NPC532734

Natural Product ID	NPC532734
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-[[(1~{S},2~{S},4~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-6-hydroxy-7,9,13-trimethyl-6-[(2~{R},4~{R},5~{S})-4-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
IUPAC Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-2-[[(1~{S},2~{S},4~{S},6~{S},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-6-hydroxy-7,9,13-trimethyl-6-[(2~{R},4~{R},5~{S})-4-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
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 153162 0 0 0 0 0 0 0 0999 V2000 7.0638 -1.9103 -1.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -2.2512 -0.8722 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8636 -2.9243 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 -1.9061 1.4553 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0081 -1.0390 1.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4032 -0.0626 2.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 -0.5060 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -0.0981 1.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9401 -0.4403 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -0.4746 1.3079 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5062 -0.9512 0.9101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0251 -0.1519 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.1426 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 -0.4132 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7323 -0.3697 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 0.4801 1.4557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8049 0.3001 1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 1.3875 1.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1453 2.0633 2.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 3.3441 1.6958 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7688 4.2783 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 4.2661 3.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2716 3.4118 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7109 4.1231 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 2.0671 0.0412 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7210 1.6220 0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8730 1.4918 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8751 2.3823 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7740 2.6082 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0477 1.3803 -1.3069 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4085 1.4008 -2.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7559 0.1019 -0.5656 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8085 -0.2225 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4765 0.1100 0.1994 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5733 -0.8737 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 1.0498 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9878 1.0213 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 -0.2067 -1.8805 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9335 -0.8441 -2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1397 -2.1969 -2.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1217 -2.9505 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4867 -2.4398 -2.9643 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3913 -3.6293 -3.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -1.3359 -3.9483 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1203 -1.6088 -4.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8993 -0.0133 -3.1765 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2271 0.3072 -2.9045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 0.2982 2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.2454 2.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -0.7543 1.9791 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3795 -2.1215 2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -0.7033 2.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1612 -1.5860 3.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -1.2373 3.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 -1.3927 2.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4652 -2.8316 1.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8106 -0.8417 2.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9330 -1.8591 2.5322 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3713 -1.9992 3.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 -1.1833 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0695 -1.0788 -0.4241 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2911 -0.9113 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4605 0.3157 -1.6686 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8237 0.2778 -3.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 1.6014 -3.4624 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8772 1.6724 -4.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0787 1.1309 -5.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8282 2.4589 -2.8498 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6097 3.7771 -3.2374 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8234 2.3955 -1.3385 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0704 2.8161 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6396 0.9721 -0.9316 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4400 0.7997 0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -2.3728 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -2.3337 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -0.8209 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -2.9679 -1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -3.1343 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4439 -3.8566 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4851 -2.4651 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 0.7880 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 1.0057 1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 0.4405 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.3752 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 0.5124 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -2.0183 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 0.9030 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 -0.5383 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 0.1097 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 0.1177 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -1.3774 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 1.5316 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 2.1448 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 3.7248 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 5.2892 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7576 3.9965 3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 3.9790 3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 3.9436 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 4.8139 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0668 2.1822 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6942 1.7669 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3099 3.3606 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6862 3.0804 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1416 1.3769 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7576 2.0777 -3.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6519 -0.6879 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1549 -1.1198 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6807 -0.0891 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2777 -1.4606 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0061 0.0906 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 -0.8522 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -2.5741 -2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8536 -3.8055 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 -3.3332 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 -2.3270 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2708 -2.5635 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6533 -4.4133 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1464 -1.3043 -4.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7098 -1.8849 -3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 0.7983 -3.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5031 1.1552 -3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 1.1495 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3939 -0.5998 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -0.0381 3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 1.2440 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -2.0585 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -2.2491 3.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -2.9381 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 0.3460 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.6553 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -1.3948 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 -0.2342 4.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 -2.0291 4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 -3.4016 2.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -3.2959 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 -2.9939 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 -0.1729 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -2.8019 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7203 -2.7203 4.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -2.3386 4.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -1.0350 4.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 -0.1521 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6072 1.0104 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7704 2.0320 -3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0020 1.1796 -5.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8342 2.7318 -5.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4951 1.7036 -6.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8451 2.1786 -3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2661 4.3340 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 3.0595 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5227 2.1351 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5485 0.3930 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3436 0.6039 0.8238 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 1 5 7 1 0 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 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 16 48 1 0 48 49 1 0 49 50 1 0 50 51 1 1 50 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 6 55 57 1 0 57 58 1 0 58 59 1 0 4 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 65 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 61 2 1 0 72 63 1 0 58 5 1 0 57 8 1 0 55 10 1 0 52 11 1 0 50 14 1 0 36 18 1 0 46 38 1 0 34 27 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 6 3 78 1 0 3 79 1 0 4 80 1 1 6 81 1 0 8 82 1 1 9 83 1 0 9 84 1 0 10 85 1 1 11 86 1 6 12 87 1 0 12 88 1 0 13 89 1 0 15 90 1 0 15 91 1 0 16 92 1 6 18 93 1 6 20 94 1 6 21 95 1 0 21 96 1 0 22 97 1 0 23 98 1 1 24 99 1 0 25100 1 6 27101 1 6 29102 1 0 29103 1 0 30104 1 6 31105 1 0 32106 1 6 33107 1 0 34108 1 1 35109 1 0 36110 1 1 38111 1 1 40112 1 6 41113 1 0 41114 1 0 41115 1 0 42116 1 1 43117 1 0 44118 1 6 45119 1 0 46120 1 6 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 51126 1 0 51127 1 0 51128 1 0 52129 1 1 53130 1 0 53131 1 0 54132 1 0 54133 1 0 56134 1 0 56135 1 0 56136 1 0 57137 1 1 58138 1 6 59139 1 0 59140 1 0 59141 1 0 61142 1 1 63143 1 6 65144 1 6 66145 1 0 66146 1 0 67147 1 0 68148 1 6 69149 1 0 70150 1 1 71151 1 0 72152 1 6 73153 1 0 M END

Standard InCHIKey	RKECRWWERANOKJ-ASLGXAEJSA-N
Standard InCHI	InChI=1S/C50H80O23/c1-18-12-30(69-43(18)72-46-40(62)37(59)34(56)28(15-51)67-46)50(63)19(2)31-27(73-50)14-25-23-7-6-21-13-22(8-10-48(21,4)24(23)9-11-49(25,31)5)66-47-42(71-45-39(61)36(58)32(54)20(3)65-45)41(35(57)29(16-52)68-47)70-44-38(60)33(55)26(53)17-64-44/h6,18-20,22-47,51-63H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,47-,48+,49+,50+/m1/s1
SMILES	C[C@@H]1C[C@H]([C@@]2(O)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1048.51	Volume:	987.33 ? Van der Waals volume.
Dense:	1.062	LogP:	1.249 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.065 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.116 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	11.0	Rigid Bonds:	53.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.092	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.931	Fsp³:	0.96
MCE-18:	195.735 ? 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:	0.576	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:	0.41	Promiscuous compounds:	0.04

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.552	MDCK Permeability:	-5.145
Pgp-inhibitor:	0.0	Pgp-substrate:	0.988
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):	0.04
20% Bioavailability (F20%):	0.005	30% Bioavailability (F30%):	0.98
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.0
Plasma Protein Binding (PPB):	36.504%	Volume Distribution (VD):	-0.478
Fu:	46.335% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.145
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:	0.002
HLM stability:	0.001 ? 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):

-0.447

Half-life (T1/2):

4.274

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.028
Human Hepatotoxicity (H-HT):	0.263	Drug-induced Liver Injury (DILI):	0.901
AMES Toxicity:	0.947	Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.001	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.495	Drug-induced Nephrotoxicity:	0.846
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.346
A549 Cytotoxicity:	0.805	Hek293 Cytotoxicity:	0.57
BCF:	1.441 ? 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:	3.315 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.47 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.763 ? 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
NPO8266	Solanum anguivi	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8266	Solanum anguivi	Species	Solanaceae	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

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

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 NPC532734 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	24960
0.1-0.2	21416
0.2-0.3	2585
0.3-0.4	716
0.4-0.5	113
0.5-0.6	52
0.6-0.7	11
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	Natural Product ID
0.7727	Intermediate Similarity	NPC218571
0.7727	Intermediate Similarity	NPC487615
0.7273	Intermediate Similarity	NPC102016
0.7273	Intermediate Similarity	NPC95051
0.6525	Remote Similarity	NPC249265
0.6356	Remote Similarity	NPC309278
0.6348	Remote Similarity	NPC300557
0.6293	Remote Similarity	NPC150057
0.6293	Remote Similarity	NPC147753
0.6174	Remote Similarity	NPC602423
0.6102	Remote Similarity	NPC73243
0.6102	Remote Similarity	NPC244086
0.6102	Remote Similarity	NPC84956
0.6087	Remote Similarity	NPC98696
0.6	Remote Similarity	NPC247037
0.5806	Remote Similarity	NPC23808
0.5806	Remote Similarity	NPC87998
0.5798	Remote Similarity	NPC48886
0.5798	Remote Similarity	NPC94881
0.5794	Remote Similarity	NPC232054
0.5691	Remote Similarity	NPC475333
0.5691	Remote Similarity	NPC224098
0.5691	Remote Similarity	NPC208383
0.562	Remote Similarity	NPC475182
0.5603	Remote Similarity	NPC94272
0.5538	Remote Similarity	NPC480556
0.5512	Remote Similarity	NPC256983
0.5469	Remote Similarity	NPC31896
0.5447	Remote Similarity	NPC98018
0.5447	Remote Similarity	NPC284104
0.5447	Remote Similarity	NPC103616
0.5397	Remote Similarity	NPC194207
0.5397	Remote Similarity	NPC22779
0.5366	Remote Similarity	NPC480555
0.5366	Remote Similarity	NPC150372
0.5338	Remote Similarity	NPC477808
0.5285	Remote Similarity	NPC6806
0.5271	Remote Similarity	NPC477811
0.525	Remote Similarity	NPC305423
0.525	Remote Similarity	NPC113044
0.525	Remote Similarity	NPC283829
0.525	Remote Similarity	NPC161676
0.5207	Remote Similarity	NPC475351
0.5188	Remote Similarity	NPC248202
0.5185	Remote Similarity	NPC210569
0.5161	Remote Similarity	NPC51172
0.5161	Remote Similarity	NPC49032
0.5154	Remote Similarity	NPC84111
0.5154	Remote Similarity	NPC287483
0.5154	Remote Similarity	NPC470865
0.5154	Remote Similarity	NPC480553
0.5122	Remote Similarity	NPC470433
0.5122	Remote Similarity	NPC46190
0.5122	Remote Similarity	NPC171073
0.5115	Remote Similarity	NPC308140
0.5081	Remote Similarity	NPC248746
0.5081	Remote Similarity	NPC122819
0.5072	Remote Similarity	NPC244431
0.5072	Remote Similarity	NPC305771
0.5072	Remote Similarity	NPC263359
0.5072	Remote Similarity	NPC94072
0.5072	Remote Similarity	NPC169816
0.5041	Remote Similarity	NPC486388
0.504	Remote Similarity	NPC42171
0.5039	Remote Similarity	NPC51520
0.5039	Remote Similarity	NPC303069
0.5036	Remote Similarity	NPC208832

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC532734 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7753
0.1-0.2	1332
0.2-0.3	58
0.3-0.4	5
0.4-0.5	0
0.5-0.6	1
0.6-0.7	1
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
0.6293	Remote Similarity	NPD8450	Suspended
0.5081	Remote Similarity	NPD8449	Approved

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