NPASS Compound

Natural Product: NPC215372

Natural Product ID	NPC215372
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	PLDYAXVZGBUCAG-JAPCNKQPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	102594502
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 153162 0 0 0 0 0 0 0 0999 V2000 13.7802 1.6523 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6430 1.3723 -0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4487 2.2956 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2510 1.5799 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8650 0.4271 0.1199 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1098 -0.6446 -0.6394 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8896 -1.9423 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8467 -0.8499 0.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8312 0.3408 1.0575 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7163 1.1952 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 0.1136 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5390 0.4851 -0.6526 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7989 1.6384 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 1.4639 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 0.5436 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 0.4491 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.8373 -0.3674 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7776 -1.9273 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -1.6426 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -0.4652 -1.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9142 0.1019 -3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 -0.7588 -0.7841 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4305 -2.0204 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -2.1323 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5849 -0.8142 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8194 -0.4191 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -1.0560 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -1.0559 0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6375 -0.1855 -0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7967 -0.8398 0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1425 -2.1642 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8773 -2.6722 -0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9516 -4.1808 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -2.4213 0.2841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1664 -1.9888 -0.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2968 -2.7364 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3984 -1.7289 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5591 -0.7949 -1.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9686 -1.6168 -2.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9505 -2.7144 -2.8387 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5504 -3.6594 -3.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7326 -3.4718 -1.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9524 -0.7869 -3.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5215 0.1827 -1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5638 -2.3570 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 -1.0557 2.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 -0.5041 2.9992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4476 -1.5407 4.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3747 -0.9323 5.0808 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6980 0.2919 5.6462 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1154 1.1923 4.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2021 2.0335 3.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 0.4775 3.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -0.1728 6.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5802 -0.6533 4.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0054 -2.6577 3.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 1.0354 0.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 2.1119 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6818 2.9741 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5880 4.3068 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8020 4.2513 -1.8534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4571 3.6027 -1.6427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3693 4.6311 -1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 5.3027 -3.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 2.9108 -0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 3.6691 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0298 5.2352 0.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 2.3527 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0378 0.9422 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0618 -0.0774 0.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0942 -0.0439 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0835 0.7187 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6626 1.9972 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4975 2.4653 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9527 1.5450 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2978 2.3015 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6018 3.2948 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4320 2.3073 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4661 1.1899 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9796 -0.2730 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6679 -2.0074 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2553 -2.1658 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 -2.7708 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9310 -1.8126 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 0.0080 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 1.8585 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0206 1.7341 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -0.4147 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 0.8427 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 2.6008 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 1.6981 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 2.1891 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 0.4948 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.3421 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -0.6548 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -2.9151 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -2.0727 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.5470 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -1.5435 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 0.1770 -3.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 1.1621 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 -0.4302 -3.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 -0.9247 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3628 -2.1750 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 -2.8915 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -2.8136 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -2.5715 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 0.5704 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -0.5955 -2.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4658 -1.2454 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.8500 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -0.0868 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7165 -0.2389 0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 -2.8822 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -2.1633 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 -4.4429 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0879 -4.6917 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -4.5706 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2157 -3.3831 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9572 -1.1558 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 -0.3037 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9988 -2.0152 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0209 -2.2722 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3619 -3.1671 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9815 -4.5749 -3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7591 -4.0333 -4.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9183 0.1581 -3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4378 -0.1428 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7821 -3.1661 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -0.0440 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -1.7920 4.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -1.6243 5.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 0.8615 6.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.8564 5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 3.0866 4.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 1.7706 4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1679 1.9615 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 0.5508 7.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3322 -1.0217 4.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0888 -3.4020 4.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 1.6804 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 3.1476 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 4.6439 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 5.3021 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 2.8597 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3684 5.4126 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 4.1444 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 4.6596 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 3.0237 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 5.0066 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6174 2.6893 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8811 -0.7468 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7664 -0.3566 -1.3180 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 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 6 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 32 34 1 0 31 35 1 0 35 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 39 43 1 0 38 44 1 0 37 45 1 0 30 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 50 54 1 0 49 55 1 0 48 56 1 0 29 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 59 68 1 0 9 69 1 0 5 70 1 1 70 71 1 0 71 2 1 0 69 5 1 0 25 8 1 0 34 28 1 0 42 36 1 0 53 47 1 0 65 58 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 6 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 6 80 1 6 7 81 1 0 7 82 1 0 7 83 1 0 8 84 1 1 9 85 1 1 10 86 1 0 10 87 1 0 11 88 1 1 12 89 1 6 13 90 1 0 13 91 1 0 14 92 1 0 16 93 1 0 16 94 1 0 17 95 1 1 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 21100 1 0 21101 1 0 21102 1 0 22103 1 1 23104 1 0 23105 1 0 24106 1 0 24107 1 0 26108 1 0 26109 1 0 26110 1 0 28111 1 1 29112 1 6 30113 1 1 31114 1 1 32115 1 6 33116 1 0 33117 1 0 33118 1 0 36119 1 1 37120 1 1 38121 1 6 39122 1 1 40123 1 6 41124 1 0 41125 1 0 41126 1 0 43127 1 0 44128 1 0 45129 1 0 47130 1 6 48131 1 1 49132 1 1 50133 1 1 51134 1 1 52135 1 0 52136 1 0 52137 1 0 54138 1 0 55139 1 0 56140 1 0 58141 1 6 59142 1 1 60143 1 6 61144 1 6 62145 1 6 63146 1 0 63147 1 0 64148 1 0 66149 1 0 67150 1 0 68151 1 0 71152 1 0 71153 1 0 M END

Standard InCHIKey	PLDYAXVZGBUCAG-JAPCNKQPSA-N
Standard InCHI	InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-47-41(61)38(58)35(55)31(18-52)67-47)43(69-46-40(60)37(57)34(54)23(4)64-46)42(24(5)65-48)68-45-39(59)36(56)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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-/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[C@]34C)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1014.54	Volume:	978.255 ? Van der Waals volume.
Dense:	1.037	LogP:	2.416 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.109 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.566 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	54.0
TPSA:	294.6 ? Topological Polar Surface Area.	H-Bond Acceptor:	20.0
H-Bond Donor:	10.0	Rings:	10.0
Heavy Atoms:	20.0

MedChem Properties

QED Drug-Likeness Score:	0.137	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.128	Fsp³:	0.961
MCE-18:	259.76 ? 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:	0.719	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:	0.31	Promiscuous compounds:	0.013

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.325	MDCK Permeability:	-5.006
Pgp-inhibitor:	0.0	Pgp-substrate:	0.987
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):	0.0
20% Bioavailability (F20%):	0.008	30% Bioavailability (F30%):	0.326
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.005
Plasma Protein Binding (PPB):	61.929%	Volume Distribution (VD):	-0.352
Fu:	27.789% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.061
BSEP inhibitor:	0.133

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:	0.33	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.046 ? 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):

-0.182

Half-life (T1/2):

3.894

ADMET: Toxicity

hERG Blockers:	0.031	hERG Blockers (10um):	0.168
Human Hepatotoxicity (H-HT):	0.19	Drug-induced Liver Injury (DILI):	0.95
AMES Toxicity:	0.86	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.006	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.046	Drug-induced Nephrotoxicity:	0.579
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.379
A549 Cytotoxicity:	0.557	Hek293 Cytotoxicity:	0.698
BCF:	2.078 ? 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:	3.517 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.654 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.1 ? 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
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	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 NPC215372 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	23396
0.1-0.2	22740
0.2-0.3	2886
0.3-0.4	570
0.4-0.5	125
0.5-0.6	84
0.6-0.7	29
0.7-0.8	0
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8526	High Similarity	NPC300557
0.8316	Intermediate Similarity	NPC602423
0.8191	Intermediate Similarity	NPC113044
0.8191	Intermediate Similarity	NPC283829
0.8191	Intermediate Similarity	NPC161676
0.8182	Intermediate Similarity	NPC181845
0.7879	Intermediate Similarity	NPC480555
0.7879	Intermediate Similarity	NPC150372
0.7629	Intermediate Similarity	NPC14704
0.7604	Intermediate Similarity	NPC470432
0.7604	Intermediate Similarity	NPC230507
0.7576	Intermediate Similarity	NPC470433
0.7576	Intermediate Similarity	NPC46190
0.7576	Intermediate Similarity	NPC171073
0.7573	Intermediate Similarity	NPC309278
0.7308	Intermediate Similarity	NPC269297
0.7308	Intermediate Similarity	NPC222202
0.729	Intermediate Similarity	NPC480553
0.7157	Intermediate Similarity	NPC477809
0.7103	Intermediate Similarity	NPC480554
0.7087	Intermediate Similarity	NPC6806
0.7075	Intermediate Similarity	NPC475333
0.7075	Intermediate Similarity	NPC224098
0.7075	Intermediate Similarity	NPC208383
0.7009	Intermediate Similarity	NPC194207
0.7009	Intermediate Similarity	NPC22779
0.699	Remote Similarity	NPC248746
0.6972	Remote Similarity	NPC477811
0.6696	Remote Similarity	NPC232054
0.6696	Remote Similarity	NPC477808
0.6667	Remote Similarity	NPC141433
0.6667	Remote Similarity	NPC480556
0.6609	Remote Similarity	NPC224314
0.6604	Remote Similarity	NPC42171
0.6602	Remote Similarity	NPC305423
0.6392	Remote Similarity	NPC485594
0.6364	Remote Similarity	NPC475550
0.6337	Remote Similarity	NPC206003
0.6337	Remote Similarity	NPC473610
0.6306	Remote Similarity	NPC32361
0.6306	Remote Similarity	NPC13193
0.63	Remote Similarity	NPC477451
0.6182	Remote Similarity	NPC102016
0.6182	Remote Similarity	NPC95051
0.6174	Remote Similarity	NPC31896
0.6117	Remote Similarity	NPC306131
0.6117	Remote Similarity	NPC200802
0.61	Remote Similarity	NPC297348
0.61	Remote Similarity	NPC249204
0.61	Remote Similarity	NPC48339
0.61	Remote Similarity	NPC141769
0.61	Remote Similarity	NPC477547
0.6095	Remote Similarity	NPC6295
0.6019	Remote Similarity	NPC98696
0.6019	Remote Similarity	NPC40440
0.5926	Remote Similarity	NPC475351
0.5914	Remote Similarity	NPC100451
0.5913	Remote Similarity	NPC218571
0.5913	Remote Similarity	NPC487615
0.5888	Remote Similarity	NPC70204
0.582	Remote Similarity	NPC210569
0.581	Remote Similarity	NPC211354
0.581	Remote Similarity	NPC19400
0.5804	Remote Similarity	NPC150057
0.5804	Remote Similarity	NPC147753
0.5784	Remote Similarity	NPC325828
0.5752	Remote Similarity	NPC73243
0.5752	Remote Similarity	NPC244086
0.5752	Remote Similarity	NPC84956
0.5728	Remote Similarity	NPC234352
0.5714	Remote Similarity	NPC182900
0.5699	Remote Similarity	NPC235126
0.5699	Remote Similarity	NPC242419
0.5664	Remote Similarity	NPC475182
0.5656	Remote Similarity	NPC477807
0.5652	Remote Similarity	NPC247037
0.5648	Remote Similarity	NPC125324
0.5648	Remote Similarity	NPC94272
0.5648	Remote Similarity	NPC485595
0.5619	Remote Similarity	NPC222731
0.5614	Remote Similarity	NPC294129
0.5593	Remote Similarity	NPC23808
0.5593	Remote Similarity	NPC87998
0.5586	Remote Similarity	NPC42482
0.5575	Remote Similarity	NPC249553
0.5575	Remote Similarity	NPC124677
0.5556	Remote Similarity	NPC305771
0.5556	Remote Similarity	NPC107962
0.5556	Remote Similarity	NPC94072
0.5556	Remote Similarity	NPC169816
0.5556	Remote Similarity	NPC277715
0.5545	Remote Similarity	NPC160426
0.5514	Remote Similarity	NPC107188
0.5508	Remote Similarity	NPC249265
0.5478	Remote Similarity	NPC97700
0.5478	Remote Similarity	NPC184617
0.5478	Remote Similarity	NPC30856
0.5455	Remote Similarity	NPC144790
0.5455	Remote Similarity	NPC149400
0.5455	Remote Similarity	NPC195297
0.5429	Remote Similarity	NPC294686
0.5372	Remote Similarity	NPC308140
0.5333	Remote Similarity	NPC83137
0.5317	Remote Similarity	NPC15918
0.5312	Remote Similarity	NPC263359
0.531	Remote Similarity	NPC473601
0.531	Remote Similarity	NPC486388
0.5304	Remote Similarity	NPC51172
0.5304	Remote Similarity	NPC49032
0.5259	Remote Similarity	NPC128572
0.5258	Remote Similarity	NPC486119
0.5243	Remote Similarity	NPC24960
0.5225	Remote Similarity	NPC306991
0.5179	Remote Similarity	NPC475670
0.5172	Remote Similarity	NPC48886
0.5172	Remote Similarity	NPC94881
0.5169	Remote Similarity	NPC475319
0.5164	Remote Similarity	NPC132080
0.5146	Remote Similarity	NPC481420
0.5146	Remote Similarity	NPC473774
0.5146	Remote Similarity	NPC481419
0.5146	Remote Similarity	NPC481417
0.5146	Remote Similarity	NPC481421
0.5135	Remote Similarity	NPC295980
0.5133	Remote Similarity	NPC470748
0.5089	Remote Similarity	NPC15249
0.5089	Remote Similarity	NPC25455
0.5088	Remote Similarity	NPC112274
0.5086	Remote Similarity	NPC122819
0.5077	Remote Similarity	NPC244431
0.5051	Remote Similarity	NPC22140
0.5051	Remote Similarity	NPC243728
0.5051	Remote Similarity	NPC158088
0.5047	Remote Similarity	NPC272015
0.5047	Remote Similarity	NPC177834
0.5046	Remote Similarity	NPC250393
0.5043	Remote Similarity	NPC161738
0.5043	Remote Similarity	NPC471464
0.5042	Remote Similarity	NPC115165

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC215372 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7521
0.1-0.2	1539
0.2-0.3	78
0.3-0.4	6
0.4-0.5	2
0.5-0.6	4
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
0.5804	Remote Similarity	NPD8450	Suspended
0.5784	Remote Similarity	NPD8171	Phase 2
0.5225	Remote Similarity	NPD8170	Phase 2
0.5086	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