NPASS Compound

Natural Product: NPC308083

Natural Product ID	NPC308083
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ALJRUXNCESPXRE-NRWSPOIMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	102316526
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 2D 202212 0 0 0 0 0 0 0 0999 V2000 6.6281 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 7.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 6.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 4.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 4.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3672 -13.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4786 -11.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -14.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -16.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -16.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -17.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -18.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -15.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -17.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 -0.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5481 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1058 3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8558 4.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8521 5.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0656 6.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2792 7.6057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 5.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0693 3.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6423 2.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 4.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 7.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 8.3287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 9.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 10.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 11.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 12.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 12.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 10.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 13.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 12.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 10.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1169 6.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6281 8.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 5.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 7.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 7.8466 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H 0 0 0 0 0 0 0 0 0 0 0 0 8.2661 7.2231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1840 7.9375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 5.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1224 9.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4397 4.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8859 1.1633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 5.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 7.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 8.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 8.7064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 11.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 13.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 12.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 13.5464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 15.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 12.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5309 11.3387 0.0000 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 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 19 17 1 1 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 1 36 38 1 0 38 39 1 0 36 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 1 43 45 1 0 45 46 1 6 45 47 1 0 47 48 1 0 35 49 1 0 49 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 2 0 55 57 1 0 54 58 1 0 53 59 1 0 52 60 1 0 51 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 66 69 1 0 65 70 1 0 64 71 1 0 63 72 1 0 11 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 10 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 81 84 1 0 80 85 1 0 79 86 1 0 5 87 1 0 4 88 1 0 3 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 93 96 1 0 92 97 1 0 91 98 1 0 7 2 1 0 15 9 1 0 48 19 1 0 58 50 1 0 69 62 1 0 84 78 1 0 95 90 1 0 26 19 1 0 45 27 1 0 43 30 1 0 40 31 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 1 3103 1 6 4104 1 1 5105 1 1 6106 1 6 9107 1 1 10108 1 6 11109 1 6 12110 1 6 13111 1 0 13112 1 0 13113 1 0 15114 1 6 20115 1 0 20116 1 0 21117 1 0 21118 1 0 23119 1 0 23120 1 0 23121 1 0 24122 1 0 24123 1 0 24124 1 0 25125 1 0 25126 1 0 26127 1 1 28128 1 0 29129 1 0 29130 1 0 30131 1 6 32132 1 0 32133 1 0 32134 1 0 33135 1 0 33136 1 0 34137 1 0 34138 1 0 35139 1 6 37140 1 0 37141 1 0 37142 1 0 38143 1 0 38144 1 0 39145 1 0 40146 1 6 41147 1 0 41148 1 0 42149 1 0 42150 1 0 44151 1 0 44152 1 0 44153 1 0 46154 1 0 46155 1 0 46156 1 0 47157 1 0 47158 1 0 48159 1 0 48160 1 0 50161 1 6 51162 1 1 52163 1 6 53164 1 1 54165 1 6 57166 1 0 59167 1 0 60168 1 0 62169 1 6 63170 1 1 64171 1 6 65172 1 6 66173 1 6 67174 1 0 67175 1 0 68176 1 0 70177 1 0 71178 1 0 72179 1 0 76180 1 0 76181 1 0 76182 1 0 78183 1 1 79184 1 1 80185 1 6 81186 1 1 82187 1 0 82188 1 0 83189 1 0 85190 1 0 86191 1 0 87192 1 0 88193 1 0 90194 1 1 91195 1 6 92196 1 1 93197 1 6 94198 1 0 94199 1 0 96200 1 0 97201 1 0 98202 1 0 M END

Standard InCHIKey	ALJRUXNCESPXRE-NRWSPOIMSA-N
Standard InCHI	InChI=1S/C66H104O32/c1-25-47(93-54-43(79)36(72)30(71)23-86-54)42(78)46(82)55(87-25)97-52-51(96-56-44(80)38(74)32(22-68)91-56)48(89-27(3)70)26(2)88-59(52)98-60(85)66-18-16-61(4,5)20-29(66)28-10-11-34-62(6)14-13-35(63(7,24-69)33(62)12-15-65(34,9)64(28,8)17-19-66)92-58-50(41(77)40(76)49(94-58)53(83)84)95-57-45(81)39(75)37(73)31(21-67)90-57/h10,25-26,29-52,54-59,67-69,71-82H,11-24H2,1-9H3,(H,83,84)/t25-,26+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-,48-,49-,50+,51-,52+,54-,55-,56-,57-,58+,59-,62-,63-,64+,65+,66-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@H]([C@@H](C)O[C@H]1OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1408.65	Volume:	1326.712 ? Van der Waals volume.
Dense:	1.062	LogP:	-0.381 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.99 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.307 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	19.0	Rigid Bonds:	64.0
TPSA:	494.88 ? Topological Polar Surface Area.	H-Bond Acceptor:	32.0
H-Bond Donor:	16.0	Rings:	11.0
Heavy Atoms:	32.0

MedChem Properties

QED Drug-Likeness Score:	0.038	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.801	Fsp³:	0.924
MCE-18:	241.134 ? 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:	0.778	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.4	Promiscuous compounds:	0.224

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.777	MDCK Permeability:	-5.058
Pgp-inhibitor:	0.0	Pgp-substrate:	0.953
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.998
20% Bioavailability (F20%):	0.988	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.862
Plasma Protein Binding (PPB):	55.935%	Volume Distribution (VD):	-0.398
Fu:	26.438% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.715	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.48
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):

-0.754

Half-life (T1/2):

3.825

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.729	Drug-induced Liver Injury (DILI):	0.97
AMES Toxicity:	0.995	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.01	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.968	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.174	RPMI-8226 Immunitoxicity:	0.289
A549 Cytotoxicity:	0.981	Hek293 Cytotoxicity:	0.406
BCF:	0.368 ? 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:	3.443 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.282 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.036 ? 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
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6752	Melandryum firmum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TM-MC]
NPO829	Vaccaria hispanica	Species	Caryophyllaceae	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 NPC308083 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	23004
0.1-0.2	22838
0.2-0.3	2861
0.3-0.4	586
0.4-0.5	345
0.5-0.6	167
0.6-0.7	31
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
0.7373	Intermediate Similarity	NPC301449
0.7373	Intermediate Similarity	NPC601290
0.6967	Remote Similarity	NPC187290
0.6949	Remote Similarity	NPC251768
0.6944	Remote Similarity	NPC485563
0.6715	Remote Similarity	NPC485562
0.6591	Remote Similarity	NPC258617
0.6571	Remote Similarity	NPC475368
0.6565	Remote Similarity	NPC57484
0.6475	Remote Similarity	NPC475591
0.6475	Remote Similarity	NPC236870
0.6471	Remote Similarity	NPC473884
0.6406	Remote Similarity	NPC300419
0.6349	Remote Similarity	NPC187618
0.6269	Remote Similarity	NPC473452
0.623	Remote Similarity	NPC192791
0.6198	Remote Similarity	NPC295371
0.6172	Remote Similarity	NPC104137
0.6172	Remote Similarity	NPC26626
0.6148	Remote Similarity	NPC469946
0.6124	Remote Similarity	NPC815
0.6111	Remote Similarity	NPC64715
0.609	Remote Similarity	NPC283417
0.609	Remote Similarity	NPC470218
0.609	Remote Similarity	NPC200049
0.6087	Remote Similarity	NPC141600
0.6061	Remote Similarity	NPC475899
0.6043	Remote Similarity	NPC70809
0.6031	Remote Similarity	NPC76972
0.6031	Remote Similarity	NPC313110
0.6031	Remote Similarity	NPC469782
0.6031	Remote Similarity	NPC204414
0.6	Remote Similarity	NPC487505
0.5971	Remote Similarity	NPC11577
0.5969	Remote Similarity	NPC241909
0.5952	Remote Similarity	NPC118440
0.5942	Remote Similarity	NPC293330
0.5935	Remote Similarity	NPC157868
0.5906	Remote Similarity	NPC475504
0.5906	Remote Similarity	NPC297263
0.5899	Remote Similarity	NPC202828
0.5899	Remote Similarity	NPC119592
0.5891	Remote Similarity	NPC481079
0.5891	Remote Similarity	NPC218954
0.5882	Remote Similarity	NPC244296
0.5857	Remote Similarity	NPC298034
0.5857	Remote Similarity	NPC71065
0.5852	Remote Similarity	NPC100639
0.5846	Remote Similarity	NPC120116
0.584	Remote Similarity	NPC242840
0.584	Remote Similarity	NPC112352
0.5827	Remote Similarity	NPC63159
0.5816	Remote Similarity	NPC476775
0.5814	Remote Similarity	NPC114692
0.5814	Remote Similarity	NPC281148
0.5802	Remote Similarity	NPC481078
0.5797	Remote Similarity	NPC286457
0.5797	Remote Similarity	NPC476780
0.5781	Remote Similarity	NPC131469
0.5778	Remote Similarity	NPC155410
0.5778	Remote Similarity	NPC135904
0.5766	Remote Similarity	NPC85154
0.5766	Remote Similarity	NPC82380
0.5748	Remote Similarity	NPC40775
0.5736	Remote Similarity	NPC95437
0.5724	Remote Similarity	NPC485564
0.5692	Remote Similarity	NPC236657
0.5683	Remote Similarity	NPC473645
0.5683	Remote Similarity	NPC476774
0.5682	Remote Similarity	NPC31838
0.5664	Remote Similarity	NPC478823
0.5662	Remote Similarity	NPC480419
0.5655	Remote Similarity	NPC489209
0.5645	Remote Similarity	NPC235405
0.5643	Remote Similarity	NPC470876
0.5635	Remote Similarity	NPC263756
0.5635	Remote Similarity	NPC213674
0.5634	Remote Similarity	NPC302543
0.5625	Remote Similarity	NPC159309
0.5625	Remote Similarity	NPC11551
0.5625	Remote Similarity	NPC86222
0.5603	Remote Similarity	NPC65105
0.56	Remote Similarity	NPC249848
0.56	Remote Similarity	NPC107966
0.5588	Remote Similarity	NPC284449
0.5571	Remote Similarity	NPC265841
0.5571	Remote Similarity	NPC480418
0.5563	Remote Similarity	NPC481081
0.5556	Remote Similarity	NPC60557
0.5556	Remote Similarity	NPC475287
0.5556	Remote Similarity	NPC224381
0.5556	Remote Similarity	NPC67857
0.5547	Remote Similarity	NPC123199
0.554	Remote Similarity	NPC4749
0.5532	Remote Similarity	NPC41061
0.5532	Remote Similarity	NPC227551
0.5517	Remote Similarity	NPC250247
0.5515	Remote Similarity	NPC192600
0.5512	Remote Similarity	NPC475171
0.5507	Remote Similarity	NPC191827
0.5504	Remote Similarity	NPC46665
0.5493	Remote Similarity	NPC476779
0.5489	Remote Similarity	NPC295823
0.5489	Remote Similarity	NPC174720
0.5489	Remote Similarity	NPC475467
0.5462	Remote Similarity	NPC235438
0.5455	Remote Similarity	NPC236638
0.5455	Remote Similarity	NPC294453
0.5455	Remote Similarity	NPC305981
0.5455	Remote Similarity	NPC114484
0.5455	Remote Similarity	NPC256798
0.5447	Remote Similarity	NPC90856
0.5433	Remote Similarity	NPC472949
0.543	Remote Similarity	NPC489208
0.5429	Remote Similarity	NPC71391
0.5429	Remote Similarity	NPC481080
0.5426	Remote Similarity	NPC30735
0.5426	Remote Similarity	NPC309714
0.5423	Remote Similarity	NPC271610
0.5423	Remote Similarity	NPC312650
0.5417	Remote Similarity	NPC261506
0.5417	Remote Similarity	NPC4328
0.5417	Remote Similarity	NPC144644
0.5417	Remote Similarity	NPC170407
0.5401	Remote Similarity	NPC79643
0.5397	Remote Similarity	NPC139894
0.5397	Remote Similarity	NPC59804
0.5396	Remote Similarity	NPC602995
0.539	Remote Similarity	NPC470518
0.5385	Remote Similarity	NPC10607
0.5379	Remote Similarity	NPC302887
0.5374	Remote Similarity	NPC476776
0.5373	Remote Similarity	NPC480474
0.536	Remote Similarity	NPC48499
0.5354	Remote Similarity	NPC473373
0.5352	Remote Similarity	NPC488308
0.5347	Remote Similarity	NPC110700
0.5347	Remote Similarity	NPC476777
0.5323	Remote Similarity	NPC189884
0.5323	Remote Similarity	NPC138334
0.5315	Remote Similarity	NPC484942
0.531	Remote Similarity	NPC37860
0.5306	Remote Similarity	NPC279915
0.5306	Remote Similarity	NPC476778
0.5303	Remote Similarity	NPC222580
0.5294	Remote Similarity	NPC11242
0.529	Remote Similarity	NPC472268
0.5285	Remote Similarity	NPC209894
0.5282	Remote Similarity	NPC484061
0.5282	Remote Similarity	NPC21691
0.5282	Remote Similarity	NPC484062
0.527	Remote Similarity	NPC68767
0.527	Remote Similarity	NPC480417
0.5267	Remote Similarity	NPC44716
0.5267	Remote Similarity	NPC480475
0.5259	Remote Similarity	NPC96641
0.5259	Remote Similarity	NPC480473
0.5259	Remote Similarity	NPC160452
0.5259	Remote Similarity	NPC163183
0.5259	Remote Similarity	NPC80986
0.5256	Remote Similarity	NPC124828
0.5248	Remote Similarity	NPC47995
0.5247	Remote Similarity	NPC472269
0.5234	Remote Similarity	NPC150400
0.5234	Remote Similarity	NPC482748
0.5226	Remote Similarity	NPC297950
0.52	Remote Similarity	NPC480422
0.5197	Remote Similarity	NPC478822
0.5191	Remote Similarity	NPC605226
0.519	Remote Similarity	NPC220838
0.518	Remote Similarity	NPC123522
0.5177	Remote Similarity	NPC471550
0.5175	Remote Similarity	NPC178264
0.5172	Remote Similarity	NPC471385
0.5172	Remote Similarity	NPC43550
0.5168	Remote Similarity	NPC293031
0.5168	Remote Similarity	NPC478825
0.5167	Remote Similarity	NPC237503
0.5159	Remote Similarity	NPC29069
0.5156	Remote Similarity	NPC475516
0.5153	Remote Similarity	NPC482013
0.5152	Remote Similarity	NPC164389
0.5149	Remote Similarity	NPC79718
0.5147	Remote Similarity	NPC488564
0.5145	Remote Similarity	NPC470475
0.5143	Remote Similarity	NPC133818
0.5141	Remote Similarity	NPC488560
0.5139	Remote Similarity	NPC13998
0.5135	Remote Similarity	NPC142151
0.5135	Remote Similarity	NPC488309
0.5127	Remote Similarity	NPC45606
0.5108	Remote Similarity	NPC252657
0.5108	Remote Similarity	NPC88311
0.5105	Remote Similarity	NPC192765
0.5079	Remote Similarity	NPC214484
0.5076	Remote Similarity	NPC117714
0.5076	Remote Similarity	NPC30289
0.5075	Remote Similarity	NPC31193
0.507	Remote Similarity	NPC269484
0.507	Remote Similarity	NPC475160

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC308083 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6950
0.1-0.2	2151
0.2-0.3	45
0.3-0.4	4
0.4-0.5	0
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