NPASS Compound

Natural Product: NPC35074

Natural Product ID	NPC35074
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SWCXVFJYVULKIS-WWUVJRSUSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44255147
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 138146 0 0 0 0 0 0 0 0999 V2000 11.6070 -0.5841 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7509 -1.2209 -1.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7423 -2.3153 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 -1.9212 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 -0.6120 -0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3254 -0.0842 1.0295 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0605 0.8501 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2373 0.6271 0.2417 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1807 -0.2414 -0.9915 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9787 -1.1477 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0598 -0.0961 -0.1838 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7796 -0.4904 0.4799 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9153 -1.3828 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -1.8348 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -0.6211 0.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0739 -0.4327 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0446 0.6416 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5603 1.6509 1.1089 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8994 1.8530 0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 0.5773 1.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7831 0.5667 2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 0.7889 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8192 1.8204 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 1.9152 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 0.5827 0.9089 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8783 -0.1854 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 1.3033 2.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 0.1908 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2519 0.5485 -0.2914 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2891 -0.4690 -0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1856 0.0968 -1.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5819 1.5455 -1.4293 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4995 2.3158 -0.7449 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9076 3.6672 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3848 4.3942 -1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 1.6079 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 1.6074 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8157 2.2032 -1.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9992 1.3125 -1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2418 1.9655 -1.0895 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3874 3.3847 -1.6152 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0734 4.1314 -1.4658 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2469 5.4642 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0453 6.1482 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1684 3.3642 -0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8915 3.4222 -2.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2558 1.9155 0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1178 1.0101 -2.9724 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 -0.6485 -1.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -1.6737 -1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -2.7256 -0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6064 -3.9039 -0.8972 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1445 -4.8822 0.1407 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1381 -5.1274 1.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3251 -3.9209 1.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0655 -4.4394 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 -5.1739 3.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 -3.1970 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -5.5335 2.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 -6.0811 -0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 -3.5819 -1.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3465 -0.8999 -1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1528 0.3387 -0.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 -0.0802 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3564 -1.3218 -3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5626 -0.0552 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7827 0.1775 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7539 -1.6281 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0730 -2.3236 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1820 -3.3082 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 -2.6741 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 -1.9094 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9884 -0.9537 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9762 1.2562 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4062 1.7559 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2815 0.4281 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5520 1.6587 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 0.3622 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 -1.8075 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -1.6947 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8071 0.6377 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -1.0729 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -2.2556 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -0.8086 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -2.5953 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2757 -2.1357 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 -0.9711 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -1.3909 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -0.2468 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 1.2092 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 2.6152 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 2.0270 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 2.7274 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.0061 3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 1.5759 3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 0.0167 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 1.2150 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 2.8071 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 1.7158 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8066 2.4210 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 2.5746 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0253 0.1036 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 0.1463 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 -1.2845 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 0.8401 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.9910 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -0.6970 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 0.0329 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7685 2.0007 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 2.4376 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 4.2090 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 3.6867 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 5.3460 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3692 2.4800 -2.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 0.3308 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1079 1.3657 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1182 3.8969 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6391 4.2718 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9609 6.0995 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6182 5.3791 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 6.1961 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1060 4.3716 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6816 2.7204 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0227 0.6034 -3.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6601 -0.7377 -2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 -2.4105 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -4.4030 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 -4.4708 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 -6.0070 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -3.3243 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 -5.0726 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -3.5812 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 -5.6653 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 -5.4402 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 -6.7639 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 -4.4008 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6674 -0.3592 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1149 0.7831 -0.3653 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 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 18 27 1 0 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 39 48 1 0 31 49 1 0 30 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 54 59 1 0 53 60 1 0 52 61 1 0 9 62 1 0 5 63 1 6 63 64 1 0 64 2 1 0 62 5 1 0 25 8 1 0 36 29 1 0 45 38 1 0 58 51 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 6 73 1 1 7 74 1 0 7 75 1 0 7 76 1 0 8 77 1 6 9 78 1 6 10 79 1 0 10 80 1 0 11 81 1 6 12 82 1 1 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 1 16 88 1 0 16 89 1 0 17 90 1 6 18 91 1 6 19 92 1 0 19 93 1 0 21 94 1 0 21 95 1 0 21 96 1 0 22 97 1 6 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 26102 1 0 26103 1 0 26104 1 0 27105 1 0 29106 1 6 30107 1 1 31108 1 6 32109 1 6 33110 1 6 34111 1 0 34112 1 0 35113 1 0 38114 1 6 39115 1 1 40116 1 6 41117 1 1 42118 1 6 43119 1 0 43120 1 0 44121 1 0 46122 1 0 47123 1 0 48124 1 0 49125 1 0 51126 1 1 52127 1 6 53128 1 1 54129 1 6 55130 1 1 56131 1 0 56132 1 0 57133 1 0 59134 1 0 60135 1 0 61136 1 0 64137 1 0 64138 1 0 M END

Standard InCHIKey	SWCXVFJYVULKIS-WWUVJRSUSA-N
Standard InCHI	InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-42-39(63-41-36(55)34(53)32(51)28(15-47)60-41)37(56)38(29(16-48)61-42)62-40-35(54)33(52)31(50)27(14-46)59-40/h18-42,46-56H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5CC[C@]34C)O)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)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:	918.48	Volume:	876.882 ? Van der Waals volume.
Dense:	1.047	LogP:	1.112 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.049 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.036 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	9.0	Rigid Bonds:	48.0
TPSA:	296.37 ? Topological Polar Surface Area.	H-Bond Acceptor:	19.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	19.0

MedChem Properties

QED Drug-Likeness Score:	0.114	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.806	Fsp³:	1.0
MCE-18:	234.511 ? 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:	0.66	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.021 ? 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:	0.345	Promiscuous compounds:	0.026

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.358	MDCK Permeability:	-5.132
Pgp-inhibitor:	0.0	Pgp-substrate:	0.71
PAMPA:	0.998 ? 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):	0.617
20% Bioavailability (F20%):	0.916	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	MRP1:	0.089
Plasma Protein Binding (PPB):	44.465%	Volume Distribution (VD):	-0.468
Fu:	43.046% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.023
BSEP inhibitor:	0.001

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:	0.003
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.996
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.858
HLM stability:	0.002 ? 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):

0.034

Half-life (T1/2):

3.089

ADMET: Toxicity

hERG Blockers:	0.006	hERG Blockers (10um):	0.015
Human Hepatotoxicity (H-HT):	0.692	Drug-induced Liver Injury (DILI):	0.99
AMES Toxicity:	0.982	Rat Oral Acute Toxicity:	0.003
Maximum Recommended Daily Dose:	0.004	Skin Sensitization:	1.0
Carcinogencity:	0.14	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	1.0
Hematotoxicity:	0.444	Drug-induced Nephrotoxicity:	0.951
Genotoxicity:	0.006	RPMI-8226 Immunitoxicity:	0.293
A549 Cytotoxicity:	0.974	Hek293 Cytotoxicity:	0.909
BCF:	1.23 ? 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:	3.238 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.303 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.617 ? 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
NPO16699	Agave utahensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19645463]
NPO16699	Agave utahensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16699	Agave utahensis	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

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 NPC35074 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	27855
0.1-0.2	18907
0.2-0.3	2617
0.3-0.4	275
0.4-0.5	91
0.5-0.6	55
0.6-0.7	44
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9639	High Similarity	NPC195297
0.8452	Intermediate Similarity	NPC294686
0.8046	Intermediate Similarity	NPC222731
0.8	Intermediate Similarity	NPC6295
0.7667	Intermediate Similarity	NPC19400
0.7474	Intermediate Similarity	NPC473601
0.7283	Intermediate Similarity	NPC54619
0.72	Intermediate Similarity	NPC115165
0.7083	Intermediate Similarity	NPC160426
0.7053	Intermediate Similarity	NPC485595
0.6947	Remote Similarity	NPC107962
0.6923	Remote Similarity	NPC297348
0.6923	Remote Similarity	NPC325828
0.6923	Remote Similarity	NPC249204
0.6923	Remote Similarity	NPC48339
0.6923	Remote Similarity	NPC141769
0.6923	Remote Similarity	NPC477547
0.6857	Remote Similarity	NPC83137
0.6832	Remote Similarity	NPC480555
0.6832	Remote Similarity	NPC150372
0.6731	Remote Similarity	NPC32361
0.6667	Remote Similarity	NPC128572
0.6632	Remote Similarity	NPC206003
0.6632	Remote Similarity	NPC473610
0.6596	Remote Similarity	NPC477451
0.6569	Remote Similarity	NPC471464
0.6562	Remote Similarity	NPC211354
0.6535	Remote Similarity	NPC470433
0.6535	Remote Similarity	NPC46190
0.6535	Remote Similarity	NPC171073
0.6509	Remote Similarity	NPC232611
0.6505	Remote Similarity	NPC151134
0.6458	Remote Similarity	NPC121453
0.6389	Remote Similarity	NPC470862
0.6373	Remote Similarity	NPC475643
0.633	Remote Similarity	NPC480553
0.6316	Remote Similarity	NPC234352
0.6262	Remote Similarity	NPC473518
0.6224	Remote Similarity	NPC107188
0.6176	Remote Similarity	NPC475351
0.6168	Remote Similarity	NPC269297
0.6168	Remote Similarity	NPC222202
0.6147	Remote Similarity	NPC480554
0.6132	Remote Similarity	NPC97700
0.6132	Remote Similarity	NPC184617
0.6132	Remote Similarity	NPC30856
0.6129	Remote Similarity	NPC24960
0.6111	Remote Similarity	NPC475333
0.6111	Remote Similarity	NPC224098
0.6111	Remote Similarity	NPC208383
0.6055	Remote Similarity	NPC194207
0.6055	Remote Similarity	NPC22779
0.602	Remote Similarity	NPC250393
0.6	Remote Similarity	NPC248746
0.5963	Remote Similarity	NPC475625
0.5849	Remote Similarity	NPC92890
0.5849	Remote Similarity	NPC477809
0.5833	Remote Similarity	NPC485594
0.582	Remote Similarity	NPC481190
0.5806	Remote Similarity	NPC277715
0.5789	Remote Similarity	NPC232054
0.5776	Remote Similarity	NPC480556
0.5772	Remote Similarity	NPC330026
0.5752	Remote Similarity	NPC132080
0.5739	Remote Similarity	NPC470867
0.5728	Remote Similarity	NPC125324
0.5648	Remote Similarity	NPC42171
0.5619	Remote Similarity	NPC113044
0.5619	Remote Similarity	NPC283829
0.5619	Remote Similarity	NPC161676
0.5612	Remote Similarity	NPC181845
0.5593	Remote Similarity	NPC224314
0.5565	Remote Similarity	NPC31896
0.5546	Remote Similarity	NPC477808
0.5536	Remote Similarity	NPC116756
0.5521	Remote Similarity	NPC473774
0.5521	Remote Similarity	NPC481419
0.5521	Remote Similarity	NPC481417
0.5505	Remote Similarity	NPC300557
0.5487	Remote Similarity	NPC232037
0.5439	Remote Similarity	NPC470864
0.5429	Remote Similarity	NPC470432
0.5429	Remote Similarity	NPC230507
0.5426	Remote Similarity	NPC329820
0.54	Remote Similarity	NPC177834
0.5398	Remote Similarity	NPC13193
0.5377	Remote Similarity	NPC141433
0.5364	Remote Similarity	NPC51172
0.5364	Remote Similarity	NPC49032
0.5357	Remote Similarity	NPC51520
0.5357	Remote Similarity	NPC303069
0.5321	Remote Similarity	NPC602423
0.5288	Remote Similarity	NPC306131
0.5288	Remote Similarity	NPC200802
0.5263	Remote Similarity	NPC470861
0.5246	Remote Similarity	NPC210569
0.5225	Remote Similarity	NPC274200
0.5221	Remote Similarity	NPC475319
0.5214	Remote Similarity	NPC233433
0.5214	Remote Similarity	NPC477811
0.521	Remote Similarity	NPC470866
0.5208	Remote Similarity	NPC144790
0.5208	Remote Similarity	NPC149400
0.5204	Remote Similarity	NPC481420
0.5204	Remote Similarity	NPC481421
0.5175	Remote Similarity	NPC475550
0.5172	Remote Similarity	NPC227260
0.5089	Remote Similarity	NPC6806
0.5046	Remote Similarity	NPC14704

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC35074 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7771
0.1-0.2	1288
0.2-0.3	84
0.3-0.4	2
0.4-0.5	2
0.5-0.6	0
0.6-0.7	2
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
0.6923	Remote Similarity	NPD8171	Phase 2
0.604	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