NPASS Compound

Natural Product: NPC75512

Natural Product ID	NPC75512
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	QTVNVSGXMPRSOK-RNVNUKLFSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5320713
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 129137 0 0 0 0 0 0 0 0999 V2000 -11.7201 -1.2428 2.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5018 -1.4274 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8225 -2.7565 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5108 -2.5454 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6232 -1.4963 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5253 -1.8574 1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3526 -3.2932 1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3873 -1.0113 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 -0.1633 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.0888 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 -0.5752 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 0.3920 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 1.4665 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 2.5177 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 1.9134 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 2.9023 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 2.4417 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 1.1370 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 0.0781 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.5929 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 0.9642 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.3697 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 -1.3306 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -1.6382 1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -1.5276 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -2.8970 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 2.4843 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7404 3.5403 0.7926 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1709 3.0687 0.9353 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1000 3.9290 0.0632 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7705 3.8249 -1.4045 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2563 3.4123 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 4.2533 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 3.1474 -2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 2.5301 -3.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6855 2.6590 -2.7323 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5004 1.8681 -3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0105 0.4383 -3.8104 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8784 0.3309 -2.7764 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8559 1.1700 -3.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -0.9703 -2.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 -1.4655 -1.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7920 -1.9285 -0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4577 -2.2141 0.8603 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6027 -3.1359 0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5205 -2.7607 -0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5337 -3.8630 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4136 -3.4954 -1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -2.4704 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3544 -3.2639 1.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 -2.8478 1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -0.9277 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 0.2731 -5.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0259 4.0171 -2.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 3.4815 0.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6006 3.2479 2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 -1.0226 -0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3507 -0.3710 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6232 -0.3616 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7293 -0.7954 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7716 -2.2697 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9268 -0.6541 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4929 -1.3355 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8182 -3.4418 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4933 -3.2836 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9732 -3.5272 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7662 -2.2728 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 -1.4537 2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2286 -3.6767 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5131 -3.3926 2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 -3.9831 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 -0.2511 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4186 0.7697 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6238 1.2003 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -0.2764 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1403 -1.1352 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 0.9188 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8816 1.1649 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9543 1.8294 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 2.9174 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 3.3218 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 1.8347 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 3.0785 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 3.8615 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 3.2474 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 0.6889 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 1.2625 3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -0.3226 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 -0.6784 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 1.7529 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.0462 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 1.0549 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 -0.9978 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -1.0524 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.3401 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -1.1116 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.7162 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 -3.0125 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 -3.7281 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -2.9107 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 4.2947 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2649 2.0002 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 4.9613 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 4.9050 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 2.3893 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 3.6731 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 2.8933 -4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8543 2.4484 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 2.3212 -4.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5454 1.8153 -3.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 -0.3107 -3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 0.6226 -1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -0.6737 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 -2.8684 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7964 -1.2583 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1734 -4.1383 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0698 -1.8496 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -4.8461 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1087 -3.9455 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9083 -3.0935 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 -2.5127 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -3.1720 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -0.0312 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -0.3147 -5.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 4.4214 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9767 4.2653 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 2.5823 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5934 -0.4715 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0736 0.6219 0.5365 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 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 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 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 45 50 1 0 44 51 1 0 43 52 1 0 38 53 1 0 36 54 1 0 30 55 1 0 29 56 1 0 9 57 1 0 5 58 1 0 58 59 1 0 59 2 1 0 57 5 1 0 25 8 1 0 33 28 1 0 40 35 1 0 49 42 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 7 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 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 0 16 83 1 0 16 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 21 90 1 0 21 91 1 0 21 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 26 98 1 0 26 99 1 0 26100 1 0 28101 1 1 29102 1 6 30103 1 1 31104 1 6 32105 1 0 32106 1 0 35107 1 6 36108 1 1 37109 1 0 37110 1 0 38111 1 1 39112 1 1 42113 1 1 43114 1 6 44115 1 1 45116 1 6 46117 1 1 47118 1 0 47119 1 0 48120 1 0 50121 1 0 51122 1 0 52123 1 0 53124 1 0 54125 1 0 55126 1 0 56127 1 0 59128 1 0 59129 1 0 M END

Standard InCHIKey	QTVNVSGXMPRSOK-RNVNUKLFSA-N
Standard InCHI	InChI=1S/C43H70O16/c1-19-7-12-43(53-17-19)20(2)31-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,31)4)54-39-35(50)33(48)30(18-52-39)56-37-26(45)15-27(46)38(57-37)58-40-36(51)34(49)32(47)29(16-44)55-40/h19-40,44-51H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26-,27+,28?,29-,30+,31?,32-,33+,34+,35-,36-,37-,38+,39+,40+,41?,42?,43?/m1/s1
SMILES	CC1CCC2(C(C)C3C(CC4C5CCC6CC(CCC6(C)C5CCC34C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O[C@H]3[C@@H](C[C@@H]([C@@H](O3)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	842.47	Volume:	815.919 ? Van der Waals volume.
Dense:	1.033	LogP:	2.172 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.881 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.223 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	7.0	Rigid Bonds:	48.0
TPSA:	235.68 ? Topological Polar Surface Area.	H-Bond Acceptor:	16.0
H-Bond Donor:	8.0	Rings:	9.0
Heavy Atoms:	16.0

MedChem Properties

QED Drug-Likeness Score:	0.166	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.681	Fsp³:	1.0
MCE-18:	225.256 ? 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:	0.652	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:	0.028 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.228	Promiscuous compounds:	0.004

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.014	MDCK Permeability:	-5.042
Pgp-inhibitor:	0.0	Pgp-substrate:	0.072
PAMPA:	0.834 ? 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):	0.023
20% Bioavailability (F20%):	0.001	30% Bioavailability (F30%):	0.501
50% Bioavailability (F50%):	0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	MRP1:	0.995
Plasma Protein Binding (PPB):	70.872%	Volume Distribution (VD):	-0.429
Fu:	22.444% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.543
OATP1B3 inhibitor:	0.996	BCRP inhibitor:	0.0
BSEP inhibitor:	0.316

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.177	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.343 ? 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):

1.115

Half-life (T1/2):

4.199

ADMET: Toxicity

hERG Blockers:	0.069	hERG Blockers (10um):	0.179
Human Hepatotoxicity (H-HT):	0.786	Drug-induced Liver Injury (DILI):	0.732
AMES Toxicity:	0.876	Rat Oral Acute Toxicity:	0.011
Maximum Recommended Daily Dose:	0.209	Skin Sensitization:	0.995
Carcinogencity:	0.072	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.018
Drug-induced Neurotoxicity:	0.016	Ototoxicity:	1.0
Hematotoxicity:	0.126	Drug-induced Nephrotoxicity:	0.268
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.216
A549 Cytotoxicity:	0.849	Hek293 Cytotoxicity:	0.786
BCF:	1.846 ? 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:	4.132 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.453 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.686 ? 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
NPO25434	Asparagus adscendens	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25434	Asparagus adscendens	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 NPC75512 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	24906
0.1-0.2	21515
0.2-0.3	2824
0.3-0.4	377
0.4-0.5	143
0.5-0.6	53
0.6-0.7	22
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7609	Intermediate Similarity	NPC211354
0.7609	Intermediate Similarity	NPC107188
0.7253	Intermediate Similarity	NPC325828
0.7253	Intermediate Similarity	NPC177834
0.7174	Intermediate Similarity	NPC234352
0.7065	Intermediate Similarity	NPC297348
0.7065	Intermediate Similarity	NPC249204
0.7065	Intermediate Similarity	NPC48339
0.7065	Intermediate Similarity	NPC141769
0.7065	Intermediate Similarity	NPC477547
0.6907	Remote Similarity	NPC107962
0.6869	Remote Similarity	NPC160426
0.6771	Remote Similarity	NPC206003
0.6771	Remote Similarity	NPC473610
0.6737	Remote Similarity	NPC477451
0.6667	Remote Similarity	NPC250393
0.6634	Remote Similarity	NPC475351
0.6571	Remote Similarity	NPC97700
0.6571	Remote Similarity	NPC30856
0.6476	Remote Similarity	NPC128572
0.6415	Remote Similarity	NPC184617
0.6337	Remote Similarity	NPC6295
0.6316	Remote Similarity	NPC485594
0.6306	Remote Similarity	NPC132080
0.6216	Remote Similarity	NPC83137
0.619	Remote Similarity	NPC475643
0.6091	Remote Similarity	NPC475625
0.6082	Remote Similarity	NPC181845
0.6078	Remote Similarity	NPC215408
0.604	Remote Similarity	NPC19400
0.6036	Remote Similarity	NPC232037
0.6019	Remote Similarity	NPC125324
0.5982	Remote Similarity	NPC470864
0.598	Remote Similarity	NPC264101
0.596	Remote Similarity	NPC294686
0.5946	Remote Similarity	NPC116756
0.5926	Remote Similarity	NPC51172
0.5926	Remote Similarity	NPC49032
0.5833	Remote Similarity	NPC92890
0.5773	Remote Similarity	NPC24960
0.5726	Remote Similarity	NPC470866
0.5686	Remote Similarity	NPC222731
0.5648	Remote Similarity	NPC473601
0.5636	Remote Similarity	NPC471464
0.5625	Remote Similarity	NPC475319
0.5603	Remote Similarity	NPC233433
0.5545	Remote Similarity	NPC477809
0.5505	Remote Similarity	NPC202898
0.5487	Remote Similarity	NPC115165
0.5464	Remote Similarity	NPC277715
0.5463	Remote Similarity	NPC113044
0.5463	Remote Similarity	NPC283829
0.5463	Remote Similarity	NPC14704
0.5463	Remote Similarity	NPC161676
0.5421	Remote Similarity	NPC470432
0.5421	Remote Similarity	NPC230507
0.541	Remote Similarity	NPC220836
0.5379	Remote Similarity	NPC481189
0.537	Remote Similarity	NPC195297
0.5357	Remote Similarity	NPC300557
0.5357	Remote Similarity	NPC6806
0.5312	Remote Similarity	NPC481190
0.5283	Remote Similarity	NPC54619
0.5278	Remote Similarity	NPC485595
0.5267	Remote Similarity	NPC329807
0.5254	Remote Similarity	NPC476112
0.5254	Remote Similarity	NPC307534
0.5238	Remote Similarity	NPC474399
0.5224	Remote Similarity	NPC329727
0.52	Remote Similarity	NPC473774
0.52	Remote Similarity	NPC481419
0.52	Remote Similarity	NPC481417
0.5192	Remote Similarity	NPC291203
0.5192	Remote Similarity	NPC217205
0.5179	Remote Similarity	NPC602423
0.5175	Remote Similarity	NPC480555
0.5175	Remote Similarity	NPC150372
0.5164	Remote Similarity	NPC94086
0.5164	Remote Similarity	NPC473817
0.5091	Remote Similarity	NPC141433
0.5083	Remote Similarity	NPC477811
0.505	Remote Similarity	NPC481418
0.5043	Remote Similarity	NPC151134
0.5042	Remote Similarity	NPC108072
0.5038	Remote Similarity	NPC330026

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC75512 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7613
0.1-0.2	1461
0.2-0.3	62
0.3-0.4	9
0.4-0.5	2
0.5-0.6	0
0.6-0.7	1
0.7-0.8	1
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
0.7253	Intermediate Similarity	NPD8171	Phase 2
0.6176	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