NPASS Compound

Natural Product: NPC480594

Natural Product ID	NPC480594
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VORQNLHEKKTSGM-RAHDMFITSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 471481 0 0 0 0 0 0 0 0999 V2000 13.7236 5.3683 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9113 4.7035 2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7933 4.0026 2.6182 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1640 3.3061 3.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7680 3.3200 1.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0250 4.4147 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4873 5.3137 1.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7697 6.4567 1.7602 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4231 7.5995 2.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6256 8.1901 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5448 9.0318 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6521 9.6530 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8948 9.4889 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9993 8.6529 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8764 8.0207 2.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1101 7.0735 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0360 7.7582 0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1493 8.1668 1.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8814 9.6667 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0552 10.5499 1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 -1.9623 -10.1235 3.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 -8.3270 3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -9.4040 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -10.9728 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -10.6877 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -11.5790 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -9.6304 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -7.9673 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 -9.1078 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -10.7111 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -10.5465 -1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 -8.8639 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -9.9956 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 -6.0425 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -7.2497 3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -6.6808 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 -9.8102 3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1528 -11.2916 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2519 -8.6896 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 -8.7648 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 -10.3278 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1098 -9.0309 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 -9.2659 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6274 -10.7389 -2.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0023 -12.3865 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3913 -11.0030 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8077 -7.3796 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -8.3762 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7456 -6.7890 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8603 -5.3659 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9278 -6.0231 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6910 -8.2824 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9182 -10.5328 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7177 -11.3545 1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3505 -9.8927 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9405 -3.2043 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1590 -1.3045 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6426 -2.1101 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5354 -2.9538 -2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7309 -4.2117 -4.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8076 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0 0 0 0 0 0 0 0 0 0 0 5.1954 -6.2482 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -8.4261 -2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -4.3756 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8303 -5.9868 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -4.6525 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -3.7595 1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.0613 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -1.4767 2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -0.0470 3.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 -2.5799 4.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -2.1649 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 1.9301 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 2.7520 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4793 1.1891 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5303 3.3923 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 4.4074 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 1.3518 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 -2.3361 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 -3.4599 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2534 -5.4933 -5.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 4.4059 6.2376 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5143 7.6827 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3978 4.9818 -1.0246 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 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 8 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 3 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 40 44 1 0 44 45 2 0 44 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 2 3 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 56 57 2 3 57 58 1 0 58 59 1 0 59 60 2 3 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 61 65 1 0 65 66 2 3 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 67 72 1 0 72 73 2 3 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 2 3 81 82 1 0 82 83 1 0 83 84 1 0 83 85 1 0 82 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 2 3 94 95 1 0 95 96 1 0 96 97 1 0 97 98 2 0 98 99 1 0 99100 2 0 100101 1 0 95102 1 0 102103 2 3 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 2 3 107109 1 0 104110 1 0 110111 2 3 111112 1 0 112113 1 0 113114 1 0 114115 2 0 115116 1 0 116117 1 0 117118 2 0 118119 1 0 119120 2 0 120121 1 0 121122 2 0 112123 1 0 123124 2 3 124125 1 0 125126 1 0 126127 1 0 127128 1 0 127129 1 0 125130 1 0 130131 2 3 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 2 3 137139 1 0 132140 1 0 140141 2 3 140142 1 0 130143 1 0 123144 1 0 110145 1 0 102146 1 0 93147 1 0 80148 1 0 79149 1 0 149150 2 3 150151 1 0 151152 1 0 152153 1 0 151154 1 0 154155 2 3 155156 1 0 156157 1 0 157158 1 0 158159 2 3 158160 1 0 156161 1 0 161162 2 3 162163 1 0 163164 1 0 164165 1 0 163166 1 0 166167 2 3 167168 1 0 162169 1 0 155170 1 0 150171 1 0 74172 1 0 172173 2 3 173174 1 0 174175 1 0 175176 1 0 174177 1 0 177178 2 0 177179 1 0 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125362 1 1 126363 1 0 126364 1 0 127365 1 0 128366 1 0 128367 1 0 128368 1 0 129369 1 0 129370 1 0 129371 1 0 132372 1 1 133373 1 0 133374 1 0 134375 1 0 134376 1 0 135377 1 0 135378 1 0 136379 1 0 138380 1 0 139381 1 0 139382 1 0 142383 1 0 143384 1 0 144385 1 0 145386 1 0 146387 1 0 147388 1 0 148389 1 0 151390 1 1 152391 1 0 152392 1 0 153393 1 0 156394 1 1 157395 1 0 157396 1 0 159397 1 0 160398 1 0 163399 1 1 164400 1 0 164401 1 0 165402 1 0 168403 1 0 169404 1 0 170405 1 0 171406 1 0 174407 1 6 175408 1 0 175409 1 0 176410 1 0 180411 1 0 180412 1 0 181413 1 0 181414 1 0 182415 1 0 182416 1 0 183417 1 6 186418 1 6 187419 1 0 187420 1 0 188421 1 0 188422 1 0 191423 1 0 194424 1 1 195425 1 0 195426 1 0 195427 1 0 199428 1 0 199429 1 0 200430 1 0 200431 1 0 201432 1 0 201433 1 0 202434 1 6 205435 1 6 206436 1 0 206437 1 0 207438 1 0 207439 1 0 210440 1 0 213441 1 1 214442 1 0 214443 1 0 215444 1 0 215445 1 0 217446 1 0 218447 1 0 221448 1 0 222449 1 0 223450 1 0 224451 1 0 225452 1 0 226453 1 0 227454 1 0 228455 1 0 229456 1 0 230457 1 0 231458 1 0 232459 1 0 233460 1 0 233461 1 0 234462 1 0 237463 1 6 238464 1 0 238465 1 0 238466 1 0 241467 1 0 242468 1 0 243469 1 0 244470 1 0 245471 1 0 M END

Standard InCHIKey	VORQNLHEKKTSGM-RAHDMFITSA-N
Standard InCHI	InChI=1S/C150H226N42O47S6/c1-15-71(9)114-142(231)173-89(50-77-27-18-17-19-28-77)129(218)184-112(69(5)6)141(230)181-97(132(221)163-74(12)149(238)239)62-242-243-64-99-135(224)180-98-63-241-240-61-81(151)118(207)188-117(76(14)198)148(237)192-48-26-35-105(192)140(229)176-93(57-193)119(208)160-56-109(202)183-116(75(13)197)144(233)187-115(72(10)16-2)143(232)182-100(134(223)177-96(60-196)146(235)190-46-24-33-103(190)138(227)167-86(38-42-110(203)204)120(209)162-73(11)145(234)189-45-23-32-102(189)137(226)168-87(39-43-111(205)206)121(210)165-85(123(212)178-99)37-41-107(153)200)65-244-245-66-101(179-131(220)95(59-195)174-128(217)92(53-108(154)201)171-130(219)94(58-194)175-133(98)222)136(225)185-113(70(7)8)147(236)191-47-25-34-104(191)139(228)172-91(52-79-55-157-67-161-79)127(216)166-84(36-40-106(152)199)122(211)170-90(51-78-54-159-82-30-21-20-29-80(78)82)126(215)169-88(49-68(3)4)125(214)164-83(124(213)186-114)31-22-44-158-150(155)156/h17-21,27-30,54-55,67-76,81,83-105,112-117,159,193-198H,15-16,22-26,31-53,56-66,151H2,1-14H3,(H2,152,199)(H2,153,200)(H2,154,201)(H,157,161)(H,160,208)(H,162,209)(H,163,221)(H,164,214)(H,165,210)(H,166,216)(H,167,227)(H,168,226)(H,169,215)(H,170,211)(H,171,219)(H,172,228)(H,173,231)(H,174,217)(H,175,222)(H,176,229)(H,177,223)(H,178,212)(H,179,220)(H,180,224)(H,181,230)(H,182,232)(H,183,202)(H,184,218)(H,185,225)(H,186,213)(H,187,233)(H,188,207)(H,203,204)(H,205,206)(H,238,239)(H4,155,156,158)/t71-,72-,73-,74-,75+,76+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@@H](Cc2ccccc2)C(=N[C@@H](C(C)C)C(=N[C@@H](CSSC[C@H]2C(=N[C@H]3CSSC[C@@H](C(=N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=N[C@@H](CO)C(=NCC(=N[C@@H]([C@@H](C)O)C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](C(C)C)C(=O)N4CCC[C@H]4C(=N[C@@H](Cc4cnc[nH]4)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](Cc4c[nH]c5ccccc45)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N1)O)O)O)O)O)O)O)N=C([C@H](CO)N=C([C@H](CC(=N)O)N=C([C@H](CO)N=C3O)O)O)O)C(=N[C@@H](CO)C(=O)N1CCC[C@H]1C(=N[C@@H](CCC(=O)O)C(=N[C@@H](C)C(=O)N1CCC[C@H]1C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CCC(=N)O)C(=N2)O)O)O)O)O)O)O)O)O)O)O)O)N)O)C(=N[C@@H](C)C(=O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3559.49	Volume:	3368.342 ? Van der Waals volume.
Dense:	1.057	LogP:	-9.143 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-4.64 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.033 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	42.0	Rigid Bonds:	157.0
TPSA:	1491.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	89.0
H-Bond Donor:	51.0	Rings:	11.0
Heavy Atoms:	95.0

MedChem Properties

QED Drug-Likeness Score:	0.008	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	10.0	Fsp³:	0.627
MCE-18:	409.18 ? 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:	0.333	Fluc inhibitor:	0.374 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.347 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.409 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.721	Promiscuous compounds:	0.289

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.286	MDCK Permeability:	-5.124
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
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):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.998
Plasma Protein Binding (PPB):	-15.145%	Volume Distribution (VD):	-0.874
Fu:	139.434% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.106

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? 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):

-5.032

Half-life (T1/2):

12.533

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.368
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.577	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.004
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.989	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.391 ? 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:	2.872 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.378 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.003 ? 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
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.procbio.2005.03.071]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1011684619614]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33118348]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36432211]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25583	Beta vulgaris	Species	Chenopodiaceae	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	3

Activity Type	# Activity
Individual protein	1
Others	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1591	Individual protein	Prolyl endopeptidase	Homo sapiens	IC50	=	11.0	nM	PMID[33118348]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	IC50	=	471.0	nM	PMID[33118348]
NPT2	Others	Unspecified	n.a.	IC50	=	568.0	nM	PMID[33118348]

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 NPC480594 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	32737
0.1-0.2	16159
0.2-0.3	696
0.3-0.4	148
0.4-0.5	62
0.5-0.6	33
0.6-0.7	20
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	Natural Product ID
0.7065	Intermediate Similarity	NPC477634
0.7015	Intermediate Similarity	NPC477633
0.681	Remote Similarity	NPC479082
0.6779	Remote Similarity	NPC486517
0.6742	Remote Similarity	NPC480595
0.6635	Remote Similarity	NPC479083
0.6618	Remote Similarity	NPC329843
0.6617	Remote Similarity	NPC477635
0.6552	Remote Similarity	NPC486506
0.6552	Remote Similarity	NPC485247
0.6552	Remote Similarity	NPC486514
0.6498	Remote Similarity	NPC480596
0.6455	Remote Similarity	NPC479872
0.6346	Remote Similarity	NPC329855
0.6287	Remote Similarity	NPC485125
0.6233	Remote Similarity	NPC480533
0.6202	Remote Similarity	NPC329847
0.6176	Remote Similarity	NPC486503
0.6089	Remote Similarity	NPC486508
0.6027	Remote Similarity	NPC486504
0.6009	Remote Similarity	NPC479128
0.6009	Remote Similarity	NPC485244
0.5981	Remote Similarity	NPC486515
0.598	Remote Similarity	NPC484964
0.597	Remote Similarity	NPC486507
0.5952	Remote Similarity	NPC489511
0.5891	Remote Similarity	NPC484963
0.5877	Remote Similarity	NPC484965
0.5797	Remote Similarity	NPC489217
0.5784	Remote Similarity	NPC477632
0.5784	Remote Similarity	NPC486505
0.5739	Remote Similarity	NPC478504
0.5735	Remote Similarity	NPC485115
0.57	Remote Similarity	NPC484365
0.5686	Remote Similarity	NPC320968
0.5631	Remote Similarity	NPC485246
0.5625	Remote Similarity	NPC489512
0.5598	Remote Similarity	NPC485243
0.5571	Remote Similarity	NPC489215
0.5529	Remote Similarity	NPC485245
0.5512	Remote Similarity	NPC486513
0.5388	Remote Similarity	NPC480440
0.5385	Remote Similarity	NPC489216
0.5385	Remote Similarity	NPC484882
0.5374	Remote Similarity	NPC479141
0.5349	Remote Similarity	NPC484363
0.5276	Remote Similarity	NPC482856
0.5093	Remote Similarity	NPC484078
0.5086	Remote Similarity	NPC480530
0.5079	Remote Similarity	NPC483985
0.5073	Remote Similarity	NPC485114
0.505	Remote Similarity	NPC485116
0.5047	Remote Similarity	NPC482981
0.5043	Remote Similarity	NPC480529
0.5043	Remote Similarity	NPC480528

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480594 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4670
0.1-0.2	4327
0.2-0.3	132
0.3-0.4	18
0.4-0.5	3
0.5-0.6	0
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
		NPD

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