NPASS Compound

Natural Product: NPC470865

Natural Product ID	NPC470865
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Capsicoside D
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL2271374
PubChem CID	76316013
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 199209 0 0 0 0 0 0 0 0999 V2000 -4.1922 -3.9831 -1.7762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -3.9233 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -2.5608 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1647 -2.2068 -1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -0.9266 -0.7129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4140 -0.7418 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 -0.6518 -0.0526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2498 -1.9231 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -1.8532 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -0.7506 -0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6604 0.1447 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3008 0.5539 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5519 1.2649 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 0.5514 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4968 -0.1722 0.5959 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6286 -1.2728 -0.0272 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4143 -2.0618 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -2.5609 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -1.4523 0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6522 -0.8616 1.2016 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6563 -0.0051 1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 -0.9934 2.1027 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6954 -1.9196 0.8988 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0191 -1.6977 0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5479 -2.9089 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8785 -1.3704 1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0497 -0.4185 2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0905 -2.4818 2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1145 -0.7163 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0453 -0.3464 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3112 0.3025 1.5809 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0481 1.5524 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2596 2.0711 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0550 3.2703 -0.3624 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4072 3.0879 -1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7352 2.7961 -1.8541 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0433 1.3119 -1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3659 0.6116 -2.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6615 3.5654 -0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9434 4.8160 -0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7235 4.4260 0.3084 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8206 5.4849 0.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8308 5.6021 0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8031 3.9569 -1.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0122 -0.7009 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9299 -0.4742 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7382 -0.0072 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 0.0802 -1.2601 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0792 -0.5330 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2504 -1.5249 -0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4498 -2.1738 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 -1.8654 0.7354 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5461 -2.9514 1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -3.8943 1.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0021 -5.2886 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7955 -5.3343 2.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9642 -3.7355 -0.2262 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6217 -2.3218 -0.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6027 -1.3015 0.0659 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1306 -0.2085 0.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9338 0.9906 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2564 1.9486 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7843 2.1571 2.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1269 1.2363 3.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6672 1.4477 4.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2801 1.8701 2.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8905 2.3243 0.7454 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2626 1.5314 -0.3651 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1654 2.2932 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2547 1.9978 0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0813 3.1009 0.6789 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9187 3.2693 1.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4840 4.5443 1.6693 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.3557 4.8215 2.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5916 4.7521 4.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.3032 4.6919 0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2881 3.4441 -0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8592 2.9722 -0.6135 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.2170 3.6893 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9939 2.4049 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8733 5.7508 -0.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 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22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 39 44 1 0 31 45 1 0 19 46 1 6 10 47 1 6 5 48 1 0 48 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 1 0 54 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 67 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 73 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 77 80 1 0 76 81 1 0 66 82 1 0 58 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 88 91 1 0 87 92 1 0 57 93 1 0 49 94 1 0 48 95 1 0 50 3 1 0 59 52 1 0 68 61 1 0 78 71 1 0 89 84 1 0 12 7 1 0 20 15 1 0 27 22 1 0 41 34 1 0 16 10 1 0 23 19 1 0 1 96 1 0 2 97 1 0 2 98 1 0 3 99 1 1 5100 1 1 7101 1 1 8102 1 0 8103 1 0 9104 1 0 9105 1 0 11106 1 1 12107 1 0 12108 1 0 13109 1 0 13110 1 0 14111 1 0 14112 1 0 15113 1 6 16114 1 1 17115 1 0 17116 1 0 18117 1 0 18118 1 0 20119 1 1 21120 1 0 21121 1 0 22122 1 1 23123 1 1 24124 1 6 25125 1 0 25126 1 0 25127 1 0 28128 1 0 29129 1 0 29130 1 0 30131 1 0 30132 1 0 31133 1 1 32134 1 0 32135 1 0 34136 1 6 36137 1 6 37138 1 0 37139 1 0 38140 1 0 39141 1 1 40142 1 6 41143 1 1 42144 1 0 43145 1 0 44146 1 0 45147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 46152 1 0 47153 1 0 47154 1 0 47155 1 0 48156 1 6 49157 1 1 50158 1 1 52159 1 1 54160 1 1 55161 1 0 55162 1 0 56163 1 0 57164 1 6 58165 1 1 59166 1 6 61167 1 6 63168 1 1 64169 1 0 64170 1 0 65171 1 0 66172 1 1 67173 1 6 68174 1 6 69175 1 0 71176 1 6 73177 1 6 74178 1 0 74179 1 0 75180 1 0 76181 1 1 77182 1 6 78183 1 6 79184 1 0 80185 1 0 81186 1 0 82187 1 0 84188 1 1 86189 1 0 86190 1 0 87191 1 6 88192 1 1 89193 1 6 90194 1 0 91195 1 0 92196 1 0 93197 1 0 94198 1 0 95199 1 0 M END

Standard InCHIKey	JQPXHZSJQFUIOM-BCTREOEMSA-N
Standard InCHI	InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-56-48(80)44(76)50(35(19-67)90-56)91-59-53(52(41(73)34(18-66)89-59)93-55-45(77)37(69)29(68)21-84-55)94-58-49(81)51(40(72)33(17-65)88-58)92-57-47(79)43(75)39(71)32(16-64)87-57/h22-59,63-82H,5-21H2,1-4H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56-,57+,58+,59+,60+,61+,62?/m1/s1
SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)C(O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1376.65	Volume:	1276.864 ? Van der Waals volume.
Dense:	1.078	LogP:	-0.456 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.366 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.303 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	21.0	Rigid Bonds:	60.0
TPSA:	524.59 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	20.0	Rings:	11.0
Heavy Atoms:	33.0

MedChem Properties

QED Drug-Likeness Score:	0.047	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.709	Fsp³:	1.0
MCE-18:	223.226 ? 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:	0.553	Fluc inhibitor:	0.03 ? 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:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.478	Promiscuous compounds:	0.305

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.613	MDCK Permeability:	-4.985
Pgp-inhibitor:	0.0	Pgp-substrate:	0.998
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):	0.993
20% Bioavailability (F20%):	0.218	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.001
Plasma Protein Binding (PPB):	19.493%	Volume Distribution (VD):	-0.424
Fu:	45.955% ? 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:	0.996	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.132
HLM stability:	0.004 ? 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):

-1.468

Half-life (T1/2):

4.423

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.767	Drug-induced Liver Injury (DILI):	0.986
AMES Toxicity:	0.999	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:	0.955	Drug-induced Nephrotoxicity:	0.998
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.288
A549 Cytotoxicity:	0.998	Hek293 Cytotoxicity:	0.907
BCF:	1.07 ? 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:	3.282 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.469 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.452 ? 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
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1007/BF00232372]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	Granola: the 1999 growing season	DOI[10.1016/S0956-7135(03)00077-X]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	seeds	n.a.	n.a.	PMID[12105963]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2831703]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO16501.2	Capsicum annuum	Under-species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]

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
MIC	19

Activity Type	# Activity
Organism	19

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
NPT4127	Organism	Pseudomonas stutzeri	Pseudomonas stutzeri	MIC	>	1000.0	ug.mL-1	PMID[18990572]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	1000.0	ug.mL-1	PMID[14738377]
NPT1825	Organism	Lactobacillus plantarum	Lactobacillus plantarum	MIC	=	1000.0	ug.mL-1	PMID[10691710]
NPT4130	Organism	Lactobacillus rhamnosus	Lactobacillus rhamnosus	MIC	=	1000.0	ug.mL-1	PMID[10691710]
NPT4131	Organism	Bacillus licheniformis DSM 13=ATCC 14580	Bacillus licheniformis DSM 13=ATCC 14580	MIC	>	1000.0	ug.mL-1	PMID[10691710]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	1000.0	ug.mL-1	PMID[15387649]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	1000.0	ug.mL-1	PMID[17907781]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	1000.0	ug.mL-1	PMID[18990572]
NPT4128	Organism	Lactobacillus fermentum	Lactobacillus fermentum	MIC	=	1000.0	ug.mL-1	PMID[19646881]
NPT4129	Organism	Lactobacillus casei	Lactobacillus casei	MIC	=	1000.0	ug.mL-1	PMID[19596573]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	1000.0	ug.mL-1	PMID[10691710]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	MIC	>	1000.0	ug.mL-1	PMID[10691710]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	1000.0	ug.mL-1	PMID[10691710]
NPT2567	Organism	Trichoderma viride	Hypocrea rufa	MIC	>	1000.0	ug.mL-1	PMID[15387649]
NPT923	Organism	Rhizopus oryzae	Rhizopus oryzae	MIC	=	1000.0	ug.mL-1	PMID[18693761]
NPT4132	Organism	Setophoma terrestris	Setophoma terrestris	MIC	=	1000.0	ug.mL-1	PMID[23350733]
NPT3086	Organism	Penicillium expansum	Penicillium expansum	MIC	>	1000.0	ug.mL-1	PMID[23350733]
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	1000.0	ug.mL-1	PMID[10691710]

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 NPC470865 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	30684
0.1-0.2	16393
0.2-0.3	2165
0.3-0.4	449
0.4-0.5	75
0.5-0.6	50
0.6-0.7	20
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	4
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC84111
1.0	High Similarity	NPC287483
0.949	High Similarity	NPC470863
0.9286	High Similarity	NPC98018
0.9286	High Similarity	NPC284104
0.9286	High Similarity	NPC103616
0.8624	High Similarity	NPC273002
0.8113	Intermediate Similarity	NPC470861
0.7982	Intermediate Similarity	NPC92297
0.7925	Intermediate Similarity	NPC51520
0.7925	Intermediate Similarity	NPC303069
0.7768	Intermediate Similarity	NPC470866
0.7658	Intermediate Similarity	NPC132080
0.7387	Intermediate Similarity	NPC232037
0.7321	Intermediate Similarity	NPC470864
0.7143	Intermediate Similarity	NPC116756
0.7027	Intermediate Similarity	NPC97700
0.7027	Intermediate Similarity	NPC184617
0.7027	Intermediate Similarity	NPC30856
0.6796	Remote Similarity	NPC291203
0.6796	Remote Similarity	NPC217205
0.6777	Remote Similarity	NPC220836
0.6724	Remote Similarity	NPC218571
0.6724	Remote Similarity	NPC487615
0.6723	Remote Similarity	NPC262050
0.6696	Remote Similarity	NPC475625
0.6529	Remote Similarity	NPC94086
0.6529	Remote Similarity	NPC473817
0.6525	Remote Similarity	NPC476112
0.6525	Remote Similarity	NPC307534
0.6339	Remote Similarity	NPC475351
0.6293	Remote Similarity	NPC102016
0.6293	Remote Similarity	NPC95051
0.625	Remote Similarity	NPC470862
0.6198	Remote Similarity	NPC233433
0.6167	Remote Similarity	NPC92710
0.6083	Remote Similarity	NPC232611
0.608	Remote Similarity	NPC248202
0.6	Remote Similarity	NPC485600
0.5966	Remote Similarity	NPC115165
0.5923	Remote Similarity	NPC263359
0.5902	Remote Similarity	NPC249265
0.5891	Remote Similarity	NPC208832
0.5847	Remote Similarity	NPC51172
0.5847	Remote Similarity	NPC49032
0.5841	Remote Similarity	NPC485601
0.5826	Remote Similarity	NPC485599
0.5814	Remote Similarity	NPC210569
0.5806	Remote Similarity	NPC256983
0.5781	Remote Similarity	NPC473505
0.578	Remote Similarity	NPC485602
0.5766	Remote Similarity	NPC250393
0.5714	Remote Similarity	NPC206003
0.5714	Remote Similarity	NPC473610
0.5683	Remote Similarity	NPC481189
0.5669	Remote Similarity	NPC470867
0.5588	Remote Similarity	NPC330026
0.5586	Remote Similarity	NPC234352
0.5574	Remote Similarity	NPC475319
0.5565	Remote Similarity	NPC107962
0.5564	Remote Similarity	NPC305771
0.5564	Remote Similarity	NPC94072
0.5564	Remote Similarity	NPC169816
0.5532	Remote Similarity	NPC329727
0.5528	Remote Similarity	NPC247037
0.5504	Remote Similarity	NPC190939
0.5495	Remote Similarity	NPC325828
0.5492	Remote Similarity	NPC73243
0.5492	Remote Similarity	NPC244086
0.5492	Remote Similarity	NPC84956
0.5484	Remote Similarity	NPC473518
0.5476	Remote Similarity	NPC23808
0.5476	Remote Similarity	NPC87998
0.5468	Remote Similarity	NPC329807
0.5462	Remote Similarity	NPC473601
0.5448	Remote Similarity	NPC244431
0.5354	Remote Similarity	NPC83137
0.5338	Remote Similarity	NPC79900
0.5338	Remote Similarity	NPC15918
0.5333	Remote Similarity	NPC98696
0.529	Remote Similarity	NPC481190
0.5271	Remote Similarity	NPC31896
0.5254	Remote Similarity	NPC125324
0.5242	Remote Similarity	NPC308459
0.5161	Remote Similarity	NPC128572
0.5156	Remote Similarity	NPC108072
0.5074	Remote Similarity	NPC32707
0.5043	Remote Similarity	NPC128123
0.504	Remote Similarity	NPC151134

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470865 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8119
0.1-0.2	970
0.2-0.3	55
0.3-0.4	3
0.4-0.5	2
0.5-0.6	1
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
0.5495	Remote Similarity	NPD8171	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