NPASS Compound

Natural Product: NPC309278

Natural Product ID	NPC309278
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LOSNTJHBTWBJCC-QTGARSGCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL506321
PubChem CID	44566783
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 161169 0 0 0 0 0 0 0 0999 V2000 8.0402 -2.0553 2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 -1.0953 2.1135 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3606 -0.1411 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 0.6341 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 1.6347 0.9238 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5980 2.4226 1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0577 3.8027 2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.4471 0.7284 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7031 1.2875 -0.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5921 0.2931 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 1.2426 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1916 0.7213 0.9394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6430 -0.3115 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -0.5724 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.2510 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -0.0958 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 0.9776 0.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4869 2.3064 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 2.6536 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 1.6023 1.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2171 1.6901 2.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 1.9175 0.8877 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7879 3.1174 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 3.4292 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 2.2170 1.3866 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1793 1.7002 2.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 0.7680 0.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 0.7907 -0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7206 -0.2275 -0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9157 0.3905 -1.6935 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3878 1.4248 -2.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4222 2.3793 -2.0028 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7894 3.8210 -2.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0411 4.1602 -1.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4003 2.0538 -0.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7172 0.7744 -3.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7407 0.9179 -0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0160 0.4399 -0.6668 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3551 -0.2808 0.6141 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2592 0.6502 1.7645 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8934 1.9577 1.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4590 2.1228 0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3285 3.6248 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9134 4.3899 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8730 1.4678 -0.9392 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9645 2.0997 2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9369 0.8875 2.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6747 -0.7410 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 -1.3236 -1.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 -2.5068 -0.9558 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3225 -3.4544 -1.6837 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6775 -3.7234 -3.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3676 -4.4138 -2.7455 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5454 -3.7510 -1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7075 -4.8719 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -3.1404 -0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -4.4313 -3.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4674 -4.5330 -3.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4034 -4.6087 -0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 0.8068 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6151 2.3947 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 3.2617 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1854 -1.7180 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7132 -2.4893 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 -3.0426 -0.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8275 -4.5438 -0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6078 -5.0125 -1.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6501 -4.0194 -1.9402 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1850 -2.6025 -1.9836 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2541 -1.9914 -3.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7667 -0.6836 -3.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8337 -2.5697 -1.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6959 -4.0929 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6861 -5.1884 -2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4083 -5.0336 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5707 -2.8259 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4222 -1.4931 3.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -2.5042 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4373 -0.5179 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 -0.7322 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1045 0.5162 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 1.1910 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5546 -0.0805 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 1.8846 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 3.9246 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9458 3.9686 3.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 4.6007 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 3.3842 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 1.5505 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -0.3829 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -0.2326 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 1.8037 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.2503 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -1.2699 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 0.0548 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 -1.5279 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 -0.2326 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -1.0997 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.1041 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 2.2496 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 3.0872 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 2.5308 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 3.6454 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 1.4083 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 1.0473 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 2.7374 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 2.1663 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 3.1509 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 4.0052 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 4.0268 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 4.1181 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 0.7330 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 2.5084 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 1.5942 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 0.8838 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1396 -0.6361 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3305 -0.4197 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1923 2.0045 -3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3955 2.2353 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 4.4382 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6639 4.0461 -3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0293 5.1274 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 1.3309 -4.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1702 -0.3419 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7189 -1.1840 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7208 0.1294 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2228 2.8279 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5808 1.9600 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6064 3.8703 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2151 3.8149 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4898 5.2764 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7335 2.4996 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8985 1.4167 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2772 -0.2356 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8899 -2.2713 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3221 -3.0196 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 -2.7506 -3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 -5.4407 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 -3.0065 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -4.4481 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 -5.2781 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -5.6777 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -5.1958 -4.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 -4.9962 -3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3298 -4.6965 -0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 4.0654 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 3.8079 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9261 2.7716 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8372 -2.3081 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7656 -0.8663 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7779 -2.7212 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8229 -4.9784 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1369 -5.9669 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0110 -4.3330 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7340 -1.9540 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6145 -2.5731 -4.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3026 -1.9417 -3.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9896 -0.2760 -2.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5033 -3.5963 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0437 -4.9263 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2659 -5.4748 0.6698 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 1 0 25 26 1 1 17 27 1 0 27 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 32 35 1 0 31 36 1 0 30 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 39 48 1 0 29 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 54 56 1 0 53 57 1 0 52 58 1 0 51 59 1 0 9 60 1 0 5 61 1 6 61 62 1 0 2 63 1 0 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 1 0 69 72 1 0 68 73 1 0 67 74 1 0 66 75 1 0 60 5 1 0 72 65 1 0 25 8 1 0 35 28 1 0 45 38 1 0 56 50 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 1 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 6 84 1 1 7 85 1 0 7 86 1 0 7 87 1 0 8 88 1 6 9 89 1 6 10 90 1 0 10 91 1 0 11 92 1 6 12 93 1 1 13 94 1 0 13 95 1 0 14 96 1 0 16 97 1 0 16 98 1 0 17 99 1 6 18100 1 0 18101 1 0 19102 1 0 19103 1 0 21104 1 0 21105 1 0 21106 1 0 22107 1 6 23108 1 0 23109 1 0 24110 1 0 24111 1 0 26112 1 0 26113 1 0 26114 1 0 28115 1 6 29116 1 1 30117 1 6 31118 1 6 32119 1 6 33120 1 0 33121 1 0 34122 1 0 36123 1 0 38124 1 6 39125 1 1 40126 1 1 41127 1 1 42128 1 1 43129 1 0 43130 1 0 44131 1 0 46132 1 0 47133 1 0 48134 1 0 50135 1 1 51136 1 6 52137 1 6 53138 1 1 54139 1 6 55140 1 0 55141 1 0 55142 1 0 57143 1 0 58144 1 0 59145 1 0 62146 1 0 62147 1 0 62148 1 0 63149 1 0 63150 1 0 65151 1 1 66152 1 6 67153 1 1 68154 1 6 69155 1 1 70156 1 0 70157 1 0 71158 1 0 73159 1 0 74160 1 0 75161 1 0 M END

Standard InCHIKey	LOSNTJHBTWBJCC-QTGARSGCSA-N
Standard InCHI	InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,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+,51+,52-/m1/s1
SMILES	C[C@H](CC[C@@]1([C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](C)O2)O)O)O)O1)OC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1078.56	Volume:	1030.478 ? Van der Waals volume.
Dense:	1.047	LogP:	1.016 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.067 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.419 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	48.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	9.0
Heavy Atoms:	23.0

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:	6.858	Fsp³:	0.962
MCE-18:	177.157 ? 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:	0.617	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:	0.334	Promiscuous compounds:	0.008

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.657	MDCK Permeability:	-5.103
Pgp-inhibitor:	0.0	Pgp-substrate:	0.788
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):	0.056
20% Bioavailability (F20%):	0.011	30% Bioavailability (F30%):	0.996
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.001
Plasma Protein Binding (PPB):	51.859%	Volume Distribution (VD):	-0.373
Fu:	34.89% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.034
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:	0.994	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.816
HLM stability:	0.106 ? 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):

-0.302

Half-life (T1/2):

3.567

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.009
Human Hepatotoxicity (H-HT):	0.463	Drug-induced Liver Injury (DILI):	0.875
AMES Toxicity:	0.956	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.031	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.338	Drug-induced Nephrotoxicity:	0.908
Genotoxicity:	0.009	RPMI-8226 Immunitoxicity:	0.227
A549 Cytotoxicity:	0.856	Hek293 Cytotoxicity:	0.654
BCF:	1.612 ? 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:	3.434 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.63 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.975 ? 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
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	bark	n.a.	n.a.	PMID[12828464]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19342	Bryocladia cuspidata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20313	Crotalus mitchellii	Species	Viperidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3545	Dracaena draco	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	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
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	7200.0	nM	PMID[12828464]

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 NPC309278 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	23528
0.1-0.2	22579
0.2-0.3	2813
0.3-0.4	683
0.4-0.5	103
0.5-0.6	79
0.6-0.7	49
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8866	High Similarity	NPC300557
0.866	High Similarity	NPC602423
0.835	Intermediate Similarity	NPC194207
0.835	Intermediate Similarity	NPC22779
0.7963	Intermediate Similarity	NPC232054
0.7619	Intermediate Similarity	NPC102016
0.7619	Intermediate Similarity	NPC95051
0.7358	Intermediate Similarity	NPC480555
0.7358	Intermediate Similarity	NPC150372
0.7297	Intermediate Similarity	NPC477811
0.7282	Intermediate Similarity	NPC113044
0.7282	Intermediate Similarity	NPC283829
0.7282	Intermediate Similarity	NPC161676
0.7273	Intermediate Similarity	NPC218571
0.7273	Intermediate Similarity	NPC487615
0.7155	Intermediate Similarity	NPC477808
0.7075	Intermediate Similarity	NPC470433
0.7075	Intermediate Similarity	NPC46190
0.7075	Intermediate Similarity	NPC171073
0.7059	Intermediate Similarity	NPC263359
0.7041	Intermediate Similarity	NPC181845
0.6991	Remote Similarity	NPC480553
0.6952	Remote Similarity	NPC14704
0.6944	Remote Similarity	NPC6806
0.6937	Remote Similarity	NPC475333
0.6937	Remote Similarity	NPC224098
0.6937	Remote Similarity	NPC208383
0.6923	Remote Similarity	NPC470432
0.6923	Remote Similarity	NPC230507
0.6814	Remote Similarity	NPC480554
0.6786	Remote Similarity	NPC116756
0.6783	Remote Similarity	NPC31896
0.6699	Remote Similarity	NPC206003
0.6699	Remote Similarity	NPC473610
0.6696	Remote Similarity	NPC269297
0.6696	Remote Similarity	NPC222202
0.6695	Remote Similarity	NPC480556
0.6667	Remote Similarity	NPC470864
0.6577	Remote Similarity	NPC150057
0.6577	Remote Similarity	NPC147753
0.6574	Remote Similarity	NPC475351
0.6545	Remote Similarity	NPC248746
0.6545	Remote Similarity	NPC477809
0.6429	Remote Similarity	NPC475182
0.6393	Remote Similarity	NPC210569
0.6387	Remote Similarity	NPC470866
0.6372	Remote Similarity	NPC73243
0.6372	Remote Similarity	NPC244086
0.6372	Remote Similarity	NPC84956
0.6364	Remote Similarity	NPC98696
0.6339	Remote Similarity	NPC42171
0.6293	Remote Similarity	NPC232611
0.6261	Remote Similarity	NPC247037
0.623	Remote Similarity	NPC224314
0.6186	Remote Similarity	NPC470862
0.6182	Remote Similarity	NPC305423
0.6161	Remote Similarity	NPC475643
0.6147	Remote Similarity	NPC125324
0.6111	Remote Similarity	NPC305771
0.6111	Remote Similarity	NPC94072
0.6111	Remote Similarity	NPC169816
0.6102	Remote Similarity	NPC249265
0.6098	Remote Similarity	NPC477807
0.6087	Remote Similarity	NPC97700
0.6087	Remote Similarity	NPC30856
0.6068	Remote Similarity	NPC13193
0.6053	Remote Similarity	NPC51172
0.6053	Remote Similarity	NPC49032
0.605	Remote Similarity	NPC23808
0.605	Remote Similarity	NPC87998
0.5946	Remote Similarity	NPC141433
0.5929	Remote Similarity	NPC473601
0.5917	Remote Similarity	NPC83137
0.5913	Remote Similarity	NPC48886
0.5913	Remote Similarity	NPC94881
0.5873	Remote Similarity	NPC15918
0.582	Remote Similarity	NPC308140
0.5812	Remote Similarity	NPC184617
0.5798	Remote Similarity	NPC32361
0.5763	Remote Similarity	NPC475319
0.5738	Remote Similarity	NPC132080
0.5736	Remote Similarity	NPC244431
0.5714	Remote Similarity	NPC94272
0.5714	Remote Similarity	NPC6295
0.5714	Remote Similarity	NPC475550
0.5652	Remote Similarity	NPC40440
0.5652	Remote Similarity	NPC486388
0.563	Remote Similarity	NPC115165
0.5596	Remote Similarity	NPC477451
0.5583	Remote Similarity	NPC486386
0.5575	Remote Similarity	NPC306991
0.5546	Remote Similarity	NPC294129
0.5514	Remote Similarity	NPC485594
0.5508	Remote Similarity	NPC249553
0.5508	Remote Similarity	NPC124677
0.5508	Remote Similarity	NPC182900
0.5492	Remote Similarity	NPC232037
0.5492	Remote Similarity	NPC254255
0.5478	Remote Similarity	NPC160426
0.5462	Remote Similarity	NPC151134
0.5446	Remote Similarity	NPC19400
0.5413	Remote Similarity	NPC297348
0.5413	Remote Similarity	NPC249204
0.5413	Remote Similarity	NPC48339
0.5413	Remote Similarity	NPC141769
0.5413	Remote Similarity	NPC477547
0.541	Remote Similarity	NPC473518
0.5391	Remote Similarity	NPC248202
0.5385	Remote Similarity	NPC42482
0.5385	Remote Similarity	NPC79900
0.536	Remote Similarity	NPC233433
0.5354	Remote Similarity	NPC470867
0.5323	Remote Similarity	NPC108072
0.531	Remote Similarity	NPC306131
0.531	Remote Similarity	NPC211354
0.531	Remote Similarity	NPC200802
0.531	Remote Similarity	NPC107188
0.5304	Remote Similarity	NPC485595
0.528	Remote Similarity	NPC476112
0.528	Remote Similarity	NPC307534
0.5276	Remote Similarity	NPC167183
0.5273	Remote Similarity	NPC325828
0.5259	Remote Similarity	NPC70204
0.5227	Remote Similarity	NPC208832
0.5225	Remote Similarity	NPC234352
0.521	Remote Similarity	NPC469347
0.521	Remote Similarity	NPC485603
0.5207	Remote Similarity	NPC128572
0.5196	Remote Similarity	NPC100451
0.518	Remote Similarity	NPC329807
0.5177	Remote Similarity	NPC481189
0.5167	Remote Similarity	NPC122819
0.5128	Remote Similarity	NPC195297
0.512	Remote Similarity	NPC197003
0.5118	Remote Similarity	NPC256983
0.5091	Remote Similarity	NPC165439
0.5086	Remote Similarity	NPC107962
0.5086	Remote Similarity	NPC295980
0.5085	Remote Similarity	NPC470748
0.5082	Remote Similarity	NPC485604
0.5078	Remote Similarity	NPC287885
0.5076	Remote Similarity	NPC220836
0.5043	Remote Similarity	NPC15249
0.5043	Remote Similarity	NPC25455
0.5041	Remote Similarity	NPC98018
0.5041	Remote Similarity	NPC284104
0.5041	Remote Similarity	NPC103616
0.5041	Remote Similarity	NPC475247
0.5035	Remote Similarity	NPC329727

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC309278 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7519
0.1-0.2	1543
0.2-0.3	78
0.3-0.4	6
0.4-0.5	1
0.5-0.6	2
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
0.6577	Remote Similarity	NPD8450	Suspended
0.5273	Remote Similarity	NPD8171	Phase 2
0.5167	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