NPASS Compound

Natural Product: NPC92890

Natural Product ID	NPC92890
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	TWCMWEWZAVFALI-DSFRQBKCSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL451566
PubChem CID	44566636
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 136144 0 0 0 0 0 0 0 0999 V2000 -4.1334 -1.8927 -2.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 -1.7456 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 -2.1765 0.0182 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2948 -2.0853 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -0.7817 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1036 -0.3945 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2431 -0.2395 0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0911 -1.2515 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -0.6714 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 0.4172 -1.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1743 1.1503 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6820 1.1594 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 2.4597 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 2.1708 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 1.1540 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1166 -0.0427 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8358 -1.0264 -1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 -1.5063 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 -2.6528 -0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9602 -0.4342 -0.3555 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1557 0.6110 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2457 1.5604 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 0.5914 1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9401 -0.7880 0.7030 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2197 -1.3920 0.2539 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4806 -2.6063 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2658 -0.3381 0.6257 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5691 0.8650 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3079 -0.3567 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 0.7890 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8297 0.6631 1.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2402 -0.5247 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8714 -0.5939 1.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6258 1.9062 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 0.1195 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 1.3597 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 0.1181 1.4859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1260 -0.8429 1.9105 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6290 -1.5606 0.6495 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3138 -0.6485 -0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6451 -0.9640 -0.3609 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8709 -0.9043 -1.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 0.3256 -2.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1430 0.4350 -3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 -0.4520 -4.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4988 1.4876 -1.3903 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1060 1.4221 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5335 0.0380 0.3373 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8754 -0.1340 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6578 -0.5035 1.0938 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3446 -1.6836 0.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5563 -1.5917 0.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.4611 -1.2711 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7258 -1.1893 -1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5515 -0.6597 0.9138 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8804 0.0910 2.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.6024 0.6589 1.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0536 1.5357 2.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6303 1.1354 2.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7211 -1.3043 1.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 1.9980 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9258 2.6574 -2.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1131 -0.2832 2.6363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 0.8769 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 -2.7777 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.2391 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -0.6400 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -3.2874 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 -0.8739 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 -0.4176 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -2.0773 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.7726 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.2576 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -1.5138 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 0.5768 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 1.9206 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 1.4941 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 3.0398 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 3.1527 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 1.9274 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 3.1370 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 1.6631 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9212 -0.5421 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -1.9217 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -0.5747 -2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 0.1388 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6067 2.1080 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 2.2938 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 0.6080 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 -1.3235 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2744 -1.6507 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 -3.2751 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 -3.1827 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7249 -2.1677 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8214 -1.3425 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8162 -0.2723 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6630 1.7304 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0548 0.7933 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 0.4990 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7358 -1.4487 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5514 -0.4622 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3431 2.6990 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5756 2.2355 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8720 1.6301 3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 0.7691 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9213 0.6527 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9773 -0.7583 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 1.9925 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.7651 -3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 2.0128 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 0.7887 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 -1.6145 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 -2.3720 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -1.9794 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 0.4899 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 0.4212 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 1.4639 -3.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 -0.3424 -5.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 1.5494 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0111 2.0985 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 -0.1317 1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0755 -0.6242 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0128 -2.6255 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9370 -2.1116 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8709 -0.3534 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8879 -0.2595 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8660 0.1466 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6279 -0.6853 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9180 1.2198 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5933 1.0892 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9585 0.8600 3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1538 -0.8638 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5910 2.7593 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2328 3.2882 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 0.6313 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 1.8345 2.4791 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 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 31 34 1 0 20 35 1 6 10 36 1 6 5 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 44 45 1 0 43 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 52 53 1 0 53 54 1 0 52 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 55 60 1 0 47 61 1 0 46 62 1 0 38 63 1 0 37 64 1 0 39 3 1 0 48 41 1 0 57 50 1 0 12 7 1 0 21 15 1 0 28 23 1 0 16 10 1 0 24 20 1 0 33 27 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 6 5 69 1 1 7 70 1 1 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 11 75 1 1 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 6 16 83 1 1 17 84 1 0 17 85 1 0 21 86 1 1 22 87 1 0 22 88 1 0 23 89 1 1 24 90 1 1 25 91 1 6 26 92 1 0 26 93 1 0 26 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 6 32100 1 0 32101 1 0 34102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 36110 1 0 37111 1 6 38112 1 1 39113 1 1 41114 1 1 43115 1 6 44116 1 0 44117 1 0 45118 1 0 46119 1 1 47120 1 6 48121 1 1 50122 1 1 52123 1 6 53124 1 0 53125 1 0 54126 1 0 55127 1 6 56128 1 1 57129 1 6 58130 1 0 59131 1 0 60132 1 0 61133 1 0 62134 1 0 63135 1 0 64136 1 0 M END

Standard InCHIKey	TWCMWEWZAVFALI-DSFRQBKCSA-N
Standard InCHI	InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	916.47	Volume:	874.246 ? Van der Waals volume.
Dense:	1.048	LogP:	0.617 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.446 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.355 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	49.0
TPSA:	293.21 ? Topological Polar Surface Area.	H-Bond Acceptor:	19.0
H-Bond Donor:	10.0	Rings:	9.0
Heavy Atoms:	19.0

MedChem Properties

QED Drug-Likeness Score:	0.117	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.796	Fsp³:	0.978
MCE-18:	233.719 ? 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:	0.73	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? 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:	0.267	Promiscuous compounds:	0.167

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.334	MDCK Permeability:	-5.115
Pgp-inhibitor:	0.0	Pgp-substrate:	0.541
PAMPA:	0.999 ? 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):	0.818
20% Bioavailability (F20%):	0.615	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.02
Plasma Protein Binding (PPB):	45.88%	Volume Distribution (VD):	-0.456
Fu:	45.977% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.211
BSEP inhibitor:	0.016

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.1	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.003
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.982
HLM stability:	0.013 ? 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):

0.281

Half-life (T1/2):

2.805

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.013
Human Hepatotoxicity (H-HT):	0.742	Drug-induced Liver Injury (DILI):	0.997
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.005
Maximum Recommended Daily Dose:	0.005	Skin Sensitization:	1.0
Carcinogencity:	0.186	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.679	Drug-induced Nephrotoxicity:	0.943
Genotoxicity:	0.015	RPMI-8226 Immunitoxicity:	0.333
A549 Cytotoxicity:	0.99	Hek293 Cytotoxicity:	0.957
BCF:	1.117 ? 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:	3.311 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.544 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.686 ? 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	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
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	8.61	ug.mL-1	PMID[17512741]

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 NPC92890 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	26267
0.1-0.2	20605
0.2-0.3	2375
0.3-0.4	431
0.4-0.5	79
0.5-0.6	57
0.6-0.7	26
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.837	Intermediate Similarity	NPC107962
0.7885	Intermediate Similarity	NPC233433
0.7545	Intermediate Similarity	NPC220836
0.7419	Intermediate Similarity	NPC297348
0.7419	Intermediate Similarity	NPC325828
0.7419	Intermediate Similarity	NPC249204
0.7419	Intermediate Similarity	NPC48339
0.7419	Intermediate Similarity	NPC141769
0.7419	Intermediate Similarity	NPC477547
0.7273	Intermediate Similarity	NPC94086
0.7273	Intermediate Similarity	NPC473817
0.7143	Intermediate Similarity	NPC475319
0.7083	Intermediate Similarity	NPC477451
0.7009	Intermediate Similarity	NPC475625
0.69	Remote Similarity	NPC215408
0.6762	Remote Similarity	NPC477809
0.6731	Remote Similarity	NPC202898
0.6729	Remote Similarity	NPC184617
0.67	Remote Similarity	NPC211354
0.6667	Remote Similarity	NPC6295
0.6574	Remote Similarity	NPC97700
0.6574	Remote Similarity	NPC30856
0.65	Remote Similarity	NPC250393
0.6373	Remote Similarity	NPC107188
0.6373	Remote Similarity	NPC19400
0.6316	Remote Similarity	NPC132080
0.63	Remote Similarity	NPC294686
0.63	Remote Similarity	NPC234352
0.6283	Remote Similarity	NPC108072
0.6275	Remote Similarity	NPC206003
0.6275	Remote Similarity	NPC473610
0.6239	Remote Similarity	NPC249553
0.6226	Remote Similarity	NPC160426
0.6053	Remote Similarity	NPC232037
0.6034	Remote Similarity	NPC92297
0.6019	Remote Similarity	NPC222731
0.6016	Remote Similarity	NPC305771
0.6016	Remote Similarity	NPC94072
0.6016	Remote Similarity	NPC169816
0.6	Remote Similarity	NPC470864
0.5965	Remote Similarity	NPC116756
0.5893	Remote Similarity	NPC128572
0.5872	Remote Similarity	NPC475351
0.5865	Remote Similarity	NPC474399
0.582	Remote Similarity	NPC273002
0.578	Remote Similarity	NPC113044
0.578	Remote Similarity	NPC283829
0.578	Remote Similarity	NPC161676
0.5772	Remote Similarity	NPC15918
0.575	Remote Similarity	NPC470866
0.5688	Remote Similarity	NPC195297
0.5664	Remote Similarity	NPC471464
0.5664	Remote Similarity	NPC182900
0.5625	Remote Similarity	NPC475643
0.5596	Remote Similarity	NPC470432
0.5596	Remote Similarity	NPC230507
0.5596	Remote Similarity	NPC485595
0.5577	Remote Similarity	NPC177834
0.5546	Remote Similarity	NPC83137
0.5534	Remote Similarity	NPC485594
0.5517	Remote Similarity	NPC115165
0.55	Remote Similarity	NPC477811
0.5478	Remote Similarity	NPC480555
0.5478	Remote Similarity	NPC150372
0.5474	Remote Similarity	NPC161035
0.5474	Remote Similarity	NPC170438
0.547	Remote Similarity	NPC475550
0.5463	Remote Similarity	NPC54619
0.5455	Remote Similarity	NPC125324
0.5405	Remote Similarity	NPC141433
0.5377	Remote Similarity	NPC291203
0.5377	Remote Similarity	NPC217205
0.536	Remote Similarity	NPC473505
0.5333	Remote Similarity	NPC181845
0.5289	Remote Similarity	NPC476112
0.5289	Remote Similarity	NPC307534
0.5259	Remote Similarity	NPC6806
0.5246	Remote Similarity	NPC480553
0.5217	Remote Similarity	NPC470433
0.5217	Remote Similarity	NPC46190
0.5217	Remote Similarity	NPC171073
0.521	Remote Similarity	NPC269297
0.521	Remote Similarity	NPC222202
0.5167	Remote Similarity	NPC13193
0.513	Remote Similarity	NPC161738
0.5128	Remote Similarity	NPC51172
0.5128	Remote Similarity	NPC49032
0.5091	Remote Similarity	NPC128123
0.5091	Remote Similarity	NPC121453
0.5083	Remote Similarity	NPC470863
0.5082	Remote Similarity	NPC480554
0.5048	Remote Similarity	NPC24960
0.5042	Remote Similarity	NPC98018
0.5042	Remote Similarity	NPC284104
0.5042	Remote Similarity	NPC103616
0.5041	Remote Similarity	NPC470862
0.5041	Remote Similarity	NPC473518

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC92890 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7660
0.1-0.2	1413
0.2-0.3	68
0.3-0.4	5
0.4-0.5	2
0.5-0.6	0
0.6-0.7	0
0.7-0.8	2
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
0.7419	Intermediate Similarity	NPD8171	Phase 2
0.7	Intermediate 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