NPASS Compound

Natural Product: NPC169816

Natural Product ID	NPC169816
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PEDAHPLWZVSSRQ-SNKCHRKVSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL500245
PubChem CID	11136994
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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 172182 0 0 0 0 0 0 0 0999 V2000 15.2926 -0.6523 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9339 -0.1568 -2.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4469 -1.3225 -1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8916 -0.7296 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7782 0.2025 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9610 0.6991 0.8492 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4850 2.0163 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6191 0.9233 0.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7036 0.1876 -1.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5262 -0.8039 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5686 -0.0674 -0.2626 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3425 -0.7886 0.1879 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4936 -1.0246 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -1.3814 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -1.1673 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 -1.5957 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -0.5360 1.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2200 -0.2117 2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 0.4685 2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -0.5403 1.5923 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7548 -1.5724 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 0.1395 1.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3496 0.7767 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 1.2090 1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1064 2.2948 2.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4771 0.3111 0.8987 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8580 -0.9000 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -0.8776 1.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.0493 1.1987 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7403 -0.8871 0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1675 -0.3534 0.7610 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0668 1.1350 0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1298 1.7380 1.4269 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8057 2.6139 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.8807 3.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 0.7219 2.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 1.7597 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 2.0221 -0.9661 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9247 1.4284 -1.4325 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8391 1.4203 -2.9105 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7891 2.9170 -3.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7026 3.6183 -2.5941 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8148 5.1066 -2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 5.8208 -2.2653 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 3.4088 -1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 2.9124 -4.6797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8236 0.7998 -3.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 -0.1150 -4.4811 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9298 -1.4193 -4.4706 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3300 -1.3154 -4.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5914 -0.2698 -6.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6085 0.8736 -5.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3211 0.4317 -5.7931 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5805 -0.8063 -7.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -1.1746 -3.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -2.2961 -5.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 0.2426 -0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1092 0.4145 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1840 -0.6003 0.2737 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2484 -0.0410 1.2298 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6930 1.0938 2.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2541 0.9868 2.3954 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0630 0.3615 3.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8968 1.0082 4.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 0.3714 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0426 2.3578 1.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7611 -1.0460 2.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0801 -1.3418 1.7939 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2380 -2.8077 1.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5621 -3.6429 2.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7795 -3.1301 3.3876 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0724 -1.7398 2.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1279 -1.0602 3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7384 -0.8513 5.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9198 -0.9533 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8908 -3.9309 3.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4527 -3.5804 3.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1113 -3.0123 0.4264 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8018 -0.8933 -0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.4847 2.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.9102 -0.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8739 -0.5233 -1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3304 1.2823 -0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8681 0.9083 -2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3810 -1.7560 -3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5180 -0.3438 -4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2832 -0.1787 -3.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8149 0.2810 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3143 -1.9886 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6100 -1.8079 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7332 -0.1714 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6025 -1.5056 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9568 -0.0140 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5801 1.9699 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1098 2.8869 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0981 2.1358 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4058 2.0141 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5862 0.8565 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -0.9004 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8026 -1.7587 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 0.8961 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5296 -1.7935 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -1.8426 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -0.1117 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -1.8485 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -2.5559 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 -1.7972 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 0.3678 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 0.5135 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 -1.1342 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 1.3165 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 0.7504 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.3218 2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 -2.1660 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8528 -1.0809 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 0.9827 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 0.1034 3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.6610 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 -1.5476 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2653 -0.4948 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9265 -1.4202 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 0.6691 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -1.9346 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 -0.9124 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 1.1179 -0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 2.3328 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 2.9053 3.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 3.5220 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7265 2.1772 4.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 1.6095 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 2.2279 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 1.0311 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 3.3775 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 3.2817 -2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 5.5107 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8501 5.3356 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 5.2779 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 2.7143 -4.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 -0.1968 -4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 -1.8620 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6165 -2.3134 -5.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6020 0.1864 -5.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 1.6454 -5.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6547 1.3714 -6.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5309 -1.0147 -7.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3617 -2.0960 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2734 -3.2124 -4.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 1.4348 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8316 -1.5688 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0751 0.3164 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2598 1.0626 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 2.0417 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9982 0.5929 4.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -0.7269 3.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0631 1.9402 4.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7775 2.2076 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4081 -0.7409 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2339 -3.1451 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6586 -4.6862 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6197 -3.0680 4.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4647 -1.8089 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0503 -1.7020 3.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3555 -0.0850 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1166 -0.1204 5.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6194 -3.7162 3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7099 -3.0420 4.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7249 -3.5826 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3518 -1.6597 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -1.3821 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -0.3324 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3806 1.7987 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0558 0.5411 -2.8420 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 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 17 28 1 0 28 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 1 0 33 36 1 0 32 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 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 51 54 1 0 50 55 1 0 49 56 1 0 39 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 61 66 1 0 60 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 71 76 1 0 70 77 1 0 69 78 1 0 59 79 1 0 31 80 1 0 30 81 1 0 9 82 1 0 5 83 1 6 83 84 1 0 84 2 1 0 82 5 1 0 26 8 1 0 36 29 1 0 45 38 1 0 53 48 1 0 65 58 1 0 75 68 1 0 26 11 1 0 22 12 1 0 20 15 1 0 1 85 1 0 1 86 1 0 1 87 1 0 2 88 1 1 3 89 1 0 3 90 1 0 4 91 1 0 4 92 1 0 6 93 1 1 7 94 1 0 7 95 1 0 7 96 1 0 8 97 1 6 9 98 1 6 10 99 1 0 10100 1 0 11101 1 6 12102 1 1 13103 1 0 13104 1 0 14105 1 0 16106 1 0 16107 1 0 17108 1 6 18109 1 0 18110 1 0 19111 1 0 19112 1 0 21113 1 0 21114 1 0 21115 1 0 22116 1 6 23117 1 0 23118 1 0 27119 1 0 27120 1 0 27121 1 0 29122 1 6 30123 1 1 31124 1 6 32125 1 6 33126 1 6 34127 1 0 34128 1 0 35129 1 0 38130 1 6 39131 1 6 40132 1 1 41133 1 6 42134 1 6 43135 1 0 43136 1 0 44137 1 0 46138 1 0 48139 1 1 49140 1 1 50141 1 6 51142 1 1 52143 1 0 52144 1 0 54145 1 0 55146 1 0 56147 1 0 58148 1 6 59149 1 1 60150 1 6 61151 1 1 62152 1 1 63153 1 0 63154 1 0 64155 1 0 66156 1 0 68157 1 6 69158 1 6 70159 1 6 71160 1 1 72161 1 6 73162 1 0 73163 1 0 74164 1 0 76165 1 0 77166 1 0 78167 1 0 79168 1 0 80169 1 0 81170 1 0 84171 1 0 84172 1 0 M END

Standard InCHIKey	PEDAHPLWZVSSRQ-SNKCHRKVSA-N
Standard InCHI	InChI=1S/C56H88O28/c1-20-7-10-56(74-18-20)21(2)34-28(84-56)12-26-24-6-5-22-11-23(8-9-54(22,3)25(24)13-33(62)55(26,34)4)75-50-43(71)40(68)45(32(17-60)79-50)80-53-48(47(38(66)31(16-59)78-53)82-49-41(69)35(63)27(61)19-73-49)83-52-44(72)46(37(65)30(15-58)77-52)81-51-42(70)39(67)36(64)29(14-57)76-51/h5,20-21,23-32,34-53,57-61,63-72H,6-19H2,1-4H3/t20-,21+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC(=O)[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1208.55	Volume:	1123.864 ? Van der Waals volume.
Dense:	1.075	LogP:	-0.365 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.555 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.92 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	14.0	Rigid Bonds:	61.0
TPSA:	431.28 ? Topological Polar Surface Area.	H-Bond Acceptor:	28.0
H-Bond Donor:	15.0	Rings:	11.0
Heavy Atoms:	28.0

MedChem Properties

QED Drug-Likeness Score:	0.072	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.718	Fsp³:	0.946
MCE-18:	290.752 ? 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:	0.588	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? 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:	0.368	Promiscuous compounds:	0.146

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.092	MDCK Permeability:	-5.019
Pgp-inhibitor:	0.0	Pgp-substrate:	0.955
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):	0.117
20% Bioavailability (F20%):	0.021	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	30.95%	Volume Distribution (VD):	-0.52
Fu:	56.134% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.067
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:	0.001
CYP3A4-inhibitor:	0.26	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.938
HLM stability:	0.017 ? 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):

-0.581

Half-life (T1/2):

3.687

ADMET: Toxicity

hERG Blockers:	0.001	hERG Blockers (10um):	0.001
Human Hepatotoxicity (H-HT):	0.577	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.997	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.022	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.671	Drug-induced Nephrotoxicity:	0.984
Genotoxicity:	0.003	RPMI-8226 Immunitoxicity:	0.544
A549 Cytotoxicity:	0.995	Hek293 Cytotoxicity:	0.948
BCF:	0.594 ? 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:	3.135 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.48 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.512 ? 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
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[11087596]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[12398537]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	fresh tubers	n.a.	n.a.	PMID[14738376]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12929	Polianthes tuberosa	Species	Asparagaceae	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	2

Activity Type	# Activity
Cell line	2

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
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	5.9	ug.mL-1	PMID[12617583]
NPT924	Cell line	HSC-2	Homo sapiens	IC50	=	1.5	ug.mL-1	PMID[12617583]

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 NPC169816 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	24676
0.1-0.2	22104
0.2-0.3	2332
0.3-0.4	555
0.4-0.5	80
0.5-0.6	64
0.6-0.7	33
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC305771
1.0	High Similarity	NPC94072
0.9725	High Similarity	NPC15918
0.8136	Intermediate Similarity	NPC220836
0.7881	Intermediate Similarity	NPC94086
0.7881	Intermediate Similarity	NPC473817
0.7623	Intermediate Similarity	NPC210569
0.7542	Intermediate Similarity	NPC233433
0.7368	Intermediate Similarity	NPC249553
0.725	Intermediate Similarity	NPC477811
0.7177	Intermediate Similarity	NPC473505
0.7107	Intermediate Similarity	NPC132080
0.7049	Intermediate Similarity	NPC31896
0.7031	Intermediate Similarity	NPC263359
0.6891	Remote Similarity	NPC475319
0.686	Remote Similarity	NPC232037
0.6797	Remote Similarity	NPC79900
0.678	Remote Similarity	NPC182900
0.6769	Remote Similarity	NPC244431
0.6748	Remote Similarity	NPC476112
0.6748	Remote Similarity	NPC307534
0.6693	Remote Similarity	NPC480556
0.6535	Remote Similarity	NPC470866
0.6529	Remote Similarity	NPC97700
0.6529	Remote Similarity	NPC184617
0.6529	Remote Similarity	NPC30856
0.65	Remote Similarity	NPC300557
0.6489	Remote Similarity	NPC32707
0.6462	Remote Similarity	NPC477808
0.6417	Remote Similarity	NPC477809
0.6385	Remote Similarity	NPC477807
0.6336	Remote Similarity	NPC273002
0.6333	Remote Similarity	NPC602423
0.6299	Remote Similarity	NPC480553
0.627	Remote Similarity	NPC108072
0.6231	Remote Similarity	NPC190939
0.6218	Remote Similarity	NPC14704
0.6183	Remote Similarity	NPC248202
0.6172	Remote Similarity	NPC256983
0.6142	Remote Similarity	NPC480554
0.6142	Remote Similarity	NPC470864
0.6111	Remote Similarity	NPC475625
0.6111	Remote Similarity	NPC309278
0.605	Remote Similarity	NPC470432
0.605	Remote Similarity	NPC230507
0.6016	Remote Similarity	NPC92890
0.6	Remote Similarity	NPC308459
0.5984	Remote Similarity	NPC475333
0.5984	Remote Similarity	NPC224098
0.5984	Remote Similarity	NPC116756
0.5984	Remote Similarity	NPC208383
0.5968	Remote Similarity	NPC6806
0.5954	Remote Similarity	NPC167183
0.5952	Remote Similarity	NPC115165
0.5902	Remote Similarity	NPC475351
0.5882	Remote Similarity	NPC208832
0.5859	Remote Similarity	NPC473518
0.5826	Remote Similarity	NPC181845
0.5816	Remote Similarity	NPC330026
0.5802	Remote Similarity	NPC92297
0.5726	Remote Similarity	NPC161738
0.5714	Remote Similarity	NPC232054
0.5692	Remote Similarity	NPC197003
0.5669	Remote Similarity	NPC480555
0.5669	Remote Similarity	NPC150372
0.5662	Remote Similarity	NPC224314
0.5606	Remote Similarity	NPC470862
0.5578	Remote Similarity	NPC481189
0.5564	Remote Similarity	NPC84111
0.5564	Remote Similarity	NPC287483
0.5564	Remote Similarity	NPC470865
0.5538	Remote Similarity	NPC475550
0.553	Remote Similarity	NPC218571
0.553	Remote Similarity	NPC487615
0.5524	Remote Similarity	NPC481190
0.5476	Remote Similarity	NPC473601
0.5476	Remote Similarity	NPC202898
0.5455	Remote Similarity	NPC232611
0.544	Remote Similarity	NPC113044
0.544	Remote Similarity	NPC283829
0.544	Remote Similarity	NPC161676
0.5436	Remote Similarity	NPC329727
0.5433	Remote Similarity	NPC470433
0.5433	Remote Similarity	NPC46190
0.5433	Remote Similarity	NPC171073
0.542	Remote Similarity	NPC269297
0.542	Remote Similarity	NPC222202
0.5374	Remote Similarity	NPC329807
0.5373	Remote Similarity	NPC83137
0.5372	Remote Similarity	NPC250393
0.5349	Remote Similarity	NPC51172
0.5349	Remote Similarity	NPC49032
0.5338	Remote Similarity	NPC194207
0.5338	Remote Similarity	NPC22779
0.5328	Remote Similarity	NPC206003
0.5328	Remote Similarity	NPC473610
0.5323	Remote Similarity	NPC215408
0.5234	Remote Similarity	NPC42482
0.5217	Remote Similarity	NPC470867
0.5207	Remote Similarity	NPC234352
0.5188	Remote Similarity	NPC470863
0.5152	Remote Similarity	NPC102016
0.5152	Remote Similarity	NPC95051
0.5124	Remote Similarity	NPC325828
0.5099	Remote Similarity	NPC329820
0.5079	Remote Similarity	NPC107962
0.5038	Remote Similarity	NPC248746
0.5038	Remote Similarity	NPC98018
0.5038	Remote Similarity	NPC284104
0.5038	Remote Similarity	NPC103616
0.5037	Remote Similarity	NPC13193

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC169816 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7697
0.1-0.2	1394
0.2-0.3	54
0.3-0.4	2
0.4-0.5	1
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
0.5124	Remote Similarity	NPD8171	Phase 2
0.5039	Remote Similarity	NPD8170	Phase 2

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