NPASS Compound

Natural Product: NPC183657

Natural Product ID	NPC183657
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DTNNARPVZDFYKM-BYJYGPKNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	11968659
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

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-2.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 -3.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -2.1112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1007 0.6278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.4257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 0.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0268 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 -3.5623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.3258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 0.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 3.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 4.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 4.0953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.6930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.6668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 6.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 5.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 6.3917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 8.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 7.0972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 3.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 5.9902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 4.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 9.4074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 9.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9883 -0.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 3.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 5.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3397 4.2964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 1.6958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 5.0425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 2.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3358 4.0753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7667 6.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 5.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -1.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7609 -19.5909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 -16.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -18.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -21.1339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 -22.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -23.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -20.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 -22.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 -20.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 -16.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 -15.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 2 0 23 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 39 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 64 65 1 0 52 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 77 80 1 0 76 81 1 0 75 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 86 89 1 0 85 90 1 0 84 91 1 0 71 92 1 0 70 93 1 0 69 94 1 0 68 95 1 0 95 96 2 3 96 97 1 0 96 98 1 0 38 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 1 0 106109 1 0 105110 1 0 104111 1 0 103112 1 0 112113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 1 0 117118 1 0 117119 1 0 116120 1 0 120121 1 0 121122 1 0 122123 1 0 123124 1 0 124125 1 0 125126 1 0 124127 1 0 123128 1 0 122129 1 0 115130 1 0 130131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 1 0 135138 1 0 134139 1 0 133140 1 0 132141 1 0 114142 1 0 3143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 1 0 147148 1 0 148149 1 0 148150 1 0 147151 1 0 146152 1 0 145153 1 0 19 13 1 0 41 36 1 0 61 44 1 0 92 67 1 0 109102 1 0 119113 1 0 127121 1 0 138131 1 0 150144 1 0 64 38 1 0 79 74 1 0 88 83 1 0 59 47 1 0 56 48 1 0 1154 1 0 1155 1 0 2156 1 0 4157 1 0 4158 1 0 4159 1 0 5160 1 0 5161 1 0 6162 1 0 6163 1 0 7164 1 0 9165 1 0 9166 1 0 9167 1 0 13168 1 6 14169 1 1 15170 1 0 15171 1 0 15172 1 0 17173 1 1 18174 1 6 19175 1 1 20176 1 0 21177 1 0 24178 1 0 24179 1 0 24180 1 0 25181 1 0 26182 1 0 26183 1 0 27184 1 0 27185 1 0 28186 1 0 28187 1 0 29188 1 0 31189 1 0 31190 1 0 32191 1 0 36192 1 0 37193 1 0 37194 1 0 39195 1 0 40196 1 0 40197 1 0 42198 1 0 42199 1 0 42200 1 0 43201 1 0 43202 1 0 43203 1 0 45204 1 0 46205 1 0 46206 1 0 47207 1 0 49208 1 0 49209 1 0 49210 1 0 50211 1 0 50212 1 0 51213 1 0 51214 1 0 52215 1 0 54216 1 0 54217 1 0 54218 1 0 55219 1 0 55220 1 0 55221 1 0 56222 1 0 57223 1 0 57224 1 0 58225 1 0 58226 1 0 60227 1 0 60228 1 0 60229 1 0 62230 1 0 62231 1 0 62232 1 0 63233 1 0 63234 1 0 64235 1 0 65236 1 0 67237 1 6 68238 1 1 69239 1 6 70240 1 1 71241 1 6 72242 1 0 72243 1 0 74244 1 6 75245 1 1 76246 1 6 77247 1 1 78248 1 0 78249 1 0 80250 1 0 81251 1 0 83252 1 1 84253 1 6 85254 1 1 86255 1 6 87256 1 0 87257 1 0 89258 1 0 90259 1 0 91260 1 0 93261 1 0 94262 1 0 97263 1 0 97264 1 0 97265 1 0 98266 1 0 102267 1 1 103268 1 6 104269 1 1 105270 1 6 106271 1 1 107272 1 0 107273 1 0 108274 1 0 110275 1 0 111276 1 0 113277 1 0 114278 1 6 115279 1 6 116280 1 1 117281 1 6 118282 1 0 118283 1 0 118284 1 0 121285 1 6 122286 1 1 123287 1 6 124288 1 6 125289 1 0 125290 1 0 126291 1 0 128292 1 0 129293 1 0 131294 1 6 132295 1 1 133296 1 6 134297 1 1 135298 1 6 136299 1 0 136300 1 0 137301 1 0 139302 1 0 140303 1 0 141304 1 0 142305 1 0 144306 1 1 145307 1 6 146308 1 1 147309 1 6 148310 1 1 149311 1 0 149312 1 0 149313 1 0 151314 1 0 152315 1 0 153316 1 0 M END

Standard InCHIKey	DTNNARPVZDFYKM-BYJYGPKNSA-N
Standard InCHI	InChI=1S/C103H163NO49/c1-17-98(12,152-91-76(128)69(121)61(113)42(4)137-91)27-19-21-41(3)84(131)146-79-43(5)139-92(77(129)72(79)124)153-99(13,18-2)28-20-22-46(34-105)85(132)144-59-33-103(95(133)151-94-83(71(123)65(117)52(36-107)142-94)150-90-78(130)81(148-89-75(127)70(122)64(116)51(35-106)140-89)80(44(6)138-90)147-88-74(126)66(118)53(37-108)141-88)48(31-96(59,8)9)47-23-24-56-100(14)29-26-58(97(10,11)55(100)25-30-101(56,15)102(47,16)32-57(103)112)145-86-60(104-45(7)109)68(120)67(119)54(143-86)40-136-93-82(63(115)50(111)39-135-93)149-87-73(125)62(114)49(110)38-134-87/h17-18,21-23,42-44,48-83,86-94,105-108,110-130H,1-2,19-20,24-40H2,3-16H3,(H,104,109)/b41-21+,46-22-/t42-,43-,44+,48?,49-,50-,51-,52-,53-,54-,55?,56?,57?,58?,59?,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82-,83-,86+,87+,88+,89+,90?,91+,92+,93+,94+,98?,99?,100?,101?,102?,103?/m1/s1
SMILES	C=CC(C)(CC/C=C(C)/C(=O)O[C@@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)OC(C)(C=C)CC/C=C(/CO)C(=O)OC1CC2(C(CC1(C)C)C1=CCC3C4(C)CCC(C(C)(C)C4CCC3(C)C1(C)CC2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O1)O)O)N=C(C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)OC1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C)O1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	2198.03	Volume:	2088.242 ? Van der Waals volume.
Dense:	1.053	LogP:	0.561 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.518 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.71 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	39.0	Rigid Bonds:	87.0
TPSA:	774.15 ? Topological Polar Surface Area.	H-Bond Acceptor:	50.0
H-Bond Donor:	26.0	Rings:	14.0
Heavy Atoms:	50.0

MedChem Properties

QED Drug-Likeness Score:	0.005	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	8.904	Fsp³:	0.864
MCE-18:	322.667 ? 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:	0.81	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.291 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.334	Promiscuous compounds:	0.273

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.683	MDCK Permeability:	-4.931
Pgp-inhibitor:	0.0	Pgp-substrate:	0.532
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%):	0.896	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.202
Plasma Protein Binding (PPB):	34.596%	Volume Distribution (VD):	-0.233
Fu:	24.155% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	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:	0.89
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):

-2.734

Half-life (T1/2):

7.486

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.99	Drug-induced Liver Injury (DILI):	0.993
AMES Toxicity:	0.999	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.0	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.224	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.498	RPMI-8226 Immunitoxicity:	0.563
A549 Cytotoxicity:	0.926	Hek293 Cytotoxicity:	0.559
BCF:	-0.184 ? 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:	4.275 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.865 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.84 ? 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
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	bark	n.a.	PMID[15283458]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[15577257]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9051910]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12181	Albizia julibrissin	Species	Fabaceae	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 NPC183657 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	27114
0.1-0.2	20081
0.2-0.3	1828
0.3-0.4	539
0.4-0.5	225
0.5-0.6	28
0.6-0.7	15
0.7-0.8	0
0.8-0.85	9
0.85-0.9	4
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9333	High Similarity	NPC265699
0.9262	High Similarity	NPC322904
0.9067	High Similarity	NPC100612
0.9045	High Similarity	NPC187497
0.8808	High Similarity	NPC113620
0.879	High Similarity	NPC174336
0.8645	High Similarity	NPC319719
0.8609	High Similarity	NPC222951
0.8344	Intermediate Similarity	NPC300655
0.8344	Intermediate Similarity	NPC196874
0.8344	Intermediate Similarity	NPC324933
0.8333	Intermediate Similarity	NPC329878
0.8301	Intermediate Similarity	NPC311178
0.8079	Intermediate Similarity	NPC329893
0.8039	Intermediate Similarity	NPC233223
0.8039	Intermediate Similarity	NPC183816
0.8039	Intermediate Similarity	NPC43589
0.7974	Intermediate Similarity	NPC484829
0.7848	Intermediate Similarity	NPC475444
0.7848	Intermediate Similarity	NPC473679
0.7834	Intermediate Similarity	NPC478559
0.7834	Intermediate Similarity	NPC478560
0.7697	Intermediate Similarity	NPC488201
0.7468	Intermediate Similarity	NPC220838
0.7425	Intermediate Similarity	NPC488204
0.7188	Intermediate Similarity	NPC45606
0.7025	Intermediate Similarity	NPC475177
0.7	Intermediate Similarity	NPC484830
0.6982	Remote Similarity	NPC488620
0.6919	Remote Similarity	NPC488200
0.6894	Remote Similarity	NPC484831
0.6724	Remote Similarity	NPC488202
0.6667	Remote Similarity	NPC488513
0.655	Remote Similarity	NPC482013
0.6529	Remote Similarity	NPC488618
0.6491	Remote Similarity	NPC488619
0.6477	Remote Similarity	NPC488203
0.6391	Remote Similarity	NPC13989
0.6267	Remote Similarity	NPC210729
0.6267	Remote Similarity	NPC82931
0.6235	Remote Similarity	NPC489209
0.6205	Remote Similarity	NPC489208
0.6118	Remote Similarity	NPC172365
0.5922	Remote Similarity	NPC472270
0.5922	Remote Similarity	NPC112492
0.5882	Remote Similarity	NPC207738
0.5875	Remote Similarity	NPC286457
0.5783	Remote Similarity	NPC102505
0.5783	Remote Similarity	NPC488514
0.5644	Remote Similarity	NPC470876
0.5633	Remote Similarity	NPC123522
0.558	Remote Similarity	NPC23020
0.5497	Remote Similarity	NPC33012
0.5488	Remote Similarity	NPC473452
0.5478	Remote Similarity	NPC104137
0.5478	Remote Similarity	NPC26626
0.5449	Remote Similarity	NPC309223
0.5439	Remote Similarity	NPC8524
0.5425	Remote Similarity	NPC232237
0.5366	Remote Similarity	NPC85154
0.5294	Remote Similarity	NPC220160
0.529	Remote Similarity	NPC105800
0.5251	Remote Similarity	NPC472268
0.5235	Remote Similarity	NPC70809
0.5205	Remote Similarity	NPC224381
0.5205	Remote Similarity	NPC482010
0.5134	Remote Similarity	NPC472269
0.5128	Remote Similarity	NPC164389
0.5119	Remote Similarity	NPC13998
0.5111	Remote Similarity	NPC297950
0.5054	Remote Similarity	NPC485563

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC183657 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7841
0.1-0.2	1284
0.2-0.3	25
0.3-0.4	0
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