NPASS Compound

Structure

CID75634 OpenBabel06191715412D 114119 0 0 1 0 0 0 0 0999 V2000 -3.1501 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6692 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9372 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4013 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1333 -1.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2301 -3.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5190 -6.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -12.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8656 -6.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -7.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -11.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -11.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5896 -8.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2806 -9.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 1.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -6.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 -8.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -10.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -10.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9205 -7.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3024 -9.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 0.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 3.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8032 -7.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2673 -2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -7.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1333 -6.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -6.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3243 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 -7.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3391 -7.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -4.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6692 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8032 -8.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2673 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -2.6281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5544 -7.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -10.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1333 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9423 -7.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6333 -8.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 0.1660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9372 -7.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9187 -6.7874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6070 -8.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.2673 -5.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1429 -5.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.1333 -3.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4896 -1.3555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8750 -7.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6692 -6.2621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8957 -0.4446 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7546 -7.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -7.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 -3.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -2.8565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5878 -6.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9372 -6.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2673 -4.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -6.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -7.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5352 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6765 -3.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9993 -2.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 4.3989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6333 -8.8010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 -7.5866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -5.1580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3391 -8.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0711 -7.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -7.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -2.2215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -0.1230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -7.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.4013 -6.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5304 -4.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.1333 -4.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8032 -5.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -7.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -9.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5352 -7.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -8.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -8.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2051 -6.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2478 -3.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -6.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4730 -10.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0711 -5.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4013 -4.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -5.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 0.1427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -6.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5352 -4.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -0.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -3.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 1.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9993 -1.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8654 -3.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 21 1 0 0 0 0 13 22 2 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 26 1 0 0 0 0 18 28 1 0 0 0 0 19 45 2 0 0 0 0 20 45 1 0 0 0 0 21 46 2 0 0 0 0 22 46 1 0 0 0 0 23 48 2 0 0 0 0 24 49 2 0 0 0 0 27 78 1 0 0 0 0 28 94 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 47 1 0 0 0 0 34 55 1 0 0 0 0 34 61 1 0 0 0 0 35 47 2 0 0 0 0 35 79 1 0 0 0 0 36 62 1 0 0 0 0 36 80 1 0 0 0 0 37 63 1 0 0 0 0 37 82 1 0 0 0 0 38 64 1 0 0 0 0 38 81 1 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 41 97 1 0 0 0 0 44 6 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 79 1 0 0 0 0 50 25 1 6 0 0 0 50 76 1 0 0 0 0 50 86 1 0 0 0 0 51 29 1 1 0 0 0 51 68 1 0 0 0 0 51 83 1 0 0 0 0 52 31 1 6 0 0 0 52 66 1 0 0 0 0 52 84 1 0 0 0 0 53 32 1 1 0 0 0 53 67 1 0 0 0 0 53 87 1 0 0 0 0 54 33 1 1 0 0 0 54 69 1 0 0 0 0 54 88 1 0 0 0 0 55 70 1 1 0 0 0 55 89 1 0 0 0 0 56 30 1 6 0 0 0 56 77 1 0 0 0 0 56 90 1 0 0 0 0 57 39 1 6 0 0 0 57 71 1 0 0 0 0 57 85 1 0 0 0 0 58 40 1 1 0 0 0 58 72 1 0 0 0 0 58 92 1 0 0 0 0 59 41 1 1 0 0 0 59 73 1 0 0 0 0 59 91 1 0 0 0 0 60 26 1 6 0 0 0 60 74 1 0 0 0 0 60 94 1 0 0 0 0 61 80 2 3 0 0 0 61 98 1 0 0 0 0 62 84 2 3 0 0 0 62 99 1 0 0 0 0 63 83 2 3 0 0 0 63100 1 0 0 0 0 64 85 2 3 0 0 0 64101 1 0 0 0 0 65 44 1 6 0 0 0 65 75 1 0 0 0 0 65 93 1 0 0 0 0 66 81 2 3 0 0 0 66102 1 0 0 0 0 67 82 2 3 0 0 0 67103 1 0 0 0 0 68 91 2 3 0 0 0 68104 1 0 0 0 0 69 90 2 3 0 0 0 69105 1 0 0 0 0 70 92 2 3 0 0 0 70106 1 0 0 0 0 71 86 2 3 0 0 0 71107 1 0 0 0 0 72 87 2 3 0 0 0 72108 1 0 0 0 0 73 88 2 3 0 0 0 73109 1 0 0 0 0 74 93 2 3 0 0 0 74110 1 0 0 0 0 75 89 2 3 0 0 0 75111 1 0 0 0 0 76 94 1 0 0 0 0 76112 2 0 0 0 0 77113 2 0 0 0 0 77114 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1591.8
Volume:	1583.21
LogP:	0.993
LogD:	0.794
LogS:	-2.175
# Rotatable Bonds:	37
TPSA:	605.9
# H-Bond Aceptor:	37
# H-Bond Donor:	21
# Rings:	6
# Heavy Atoms:	37

MedChem Properties

QED Drug-Likeness Score:	0.017
Synthetic Accessibility Score:	7.401
Fsp3:	0.532
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-1.623
MDCK Permeability:	0.0005523570580407977
Pgp-inhibitor:	0.05
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.993
20% Bioavailability (F20%):	0.994
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.905
Plasma Protein Binding (PPB):	34.20088195800781%
Volume Distribution (VD):	-0.026
Pgp-substrate:	30.363611221313477%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001
CYP2C19-substrate:	0.013
CYP2C9-inhibitor:	0.001
CYP2C9-substrate:	0.014
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.011
CYP3A4-inhibitor:	0.009
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	0.302
Half-life (T1/2):	0.712

ADMET: Toxicity

hERG Blockers:	0.0
Human Hepatotoxicity (H-HT):	1.0
Drug-inuced Liver Injury (DILI):	0.974
AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.012
Maximum Recommended Daily Dose:	0.139
Skin Sensitization:	0.81
Carcinogencity:	0.031
Eye Corrosion:	0.003
Eye Irritation:	0.008
Respiratory Toxicity:	0.978

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC75634

Natural Product ID:	NPC75634
*Common Name:**	Sungsanpin
IUPAC Name:	(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,6S,12S,19S,22S,25S)-3-(4-aminobutyl)-12-benzyl-22-[(2S)-butan-2-yl]-6-(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazabicyclo[23.3.0]octacosane-19-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
Synonyms:
Standard InCHIKey:	YXOZCEQVMZPWOG-YZZULCRUSA-N
Standard InCHI:	InChI=1S/C77H109N17O20/c1-7-44(6)65-75(111)89-55(34-61(98)80-36-62(99)84-52(31-45-19-10-8-11-20-45)66(102)81-38-64(101)85-57(39-95)71(107)86-50(25-16-17-27-78)76(112)94-28-18-26-60(94)74(110)93-65)70(106)92-58(40-96)72(108)87-53(32-46-21-12-9-13-22-46)67(103)82-37-63(100)83-51(29-42(2)3)68(104)91-59(41-97)73(109)88-54(69(105)90-56(77(113)114)30-43(4)5)33-47-35-79-49-24-15-14-23-48(47)49/h8-15,19-24,35,42-44,50-60,65,79,95-97H,7,16-18,25-34,36-41,78H2,1-6H3,(H,80,98)(H,81,102)(H,82,103)(H,83,100)(H,84,99)(H,85,101)(H,86,107)(H,87,108)(H,88,109)(H,89,111)(H,90,105)(H,91,104)(H,92,106)(H,93,110)(H,113,114)/t44-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
SMILES:	NCCCC[C@@H]1N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H](N=C(O)CN=C(C[C@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)[C@H](CC)C)O)C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)O)CC(C)C)O)Cc1c[nH]c2c1cccc2)O)CO)O)CC(C)C)O)O)Cc1ccccc1)O)CO)O)O)Cc1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2381503
PubChem CID:	71713252
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0003297] Organic Polymers [CHEMONTID:0003298] Polypeptides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10344559]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10344578]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10348041]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10604756]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10695669]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10724004]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10994816]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11099231]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11132958]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11374972]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11473415]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14738393]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Australian	n.a.	PMID[15497950]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15813185]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15844966]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15974616]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16180833]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1666120]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16724845]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16830891]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16872146]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17125235]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17315965]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17551212]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17608531]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17844998]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17887721]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17917237]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18044841]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Indonesian	n.a.	PMID[18081255]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18081255]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18205372]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Northwest Territories, Canada	1995	PMID[18327911]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18327911]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18666798]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18776684]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19007176]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19129624]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19191549]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19856955]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19883065]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20092333]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20545334]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20836523]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21028889]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21028891]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[21090727]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21314175]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[21639131]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21728289]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	latex	n.a.	PMID[21751787]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21807523]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21873059]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	latex	n.a.	PMID[21879726]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[22145663]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22574670]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22583058]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22591466]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22758660]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22775474]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23387796]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23662937]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24592993]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24754815]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24878306]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24964393]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25211234]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25455147]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25495422]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25537064]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25918793]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25934225]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26035239]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26465675]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26798949]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26905826]
NPO40220	Streptomyces sp. KCB13F003	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29083895]
NPO40220	Streptomyces sp. KCB13F003	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[30251851]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31013087]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31298537]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31894983]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32298122]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8501018]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[8784423]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8931733]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8982334]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9031666]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9031676]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9066767]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9066768]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9186568]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9531983]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[9711246]

☑ 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	NP ID	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
Others	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	Activity	=	47.0	%	PMID[452119]
NPT81	Cell Line	A549	Homo sapiens	Activity	=	25.0	%	PMID[452119]
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	53.0	%	PMID[452120]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC75634 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	1646
0.2-0.3	12573
0.3-0.4	20185
0.4-0.5	2988
0.5-0.6	2703
0.6-0.7	1650
0.7-0.8	551
0.8-0.85	68
0.85-0.9	42
0.9-0.95	8
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9223	High Similarity	NPC54420
0.9188	High Similarity	NPC478157
0.9128	High Similarity	NPC162860
0.9128	High Similarity	NPC478158
0.9115	High Similarity	NPC155143
0.9105	High Similarity	NPC473640
0.9062	High Similarity	NPC475506
0.9058	High Similarity	NPC100321
0.8955	High Similarity	NPC281049
0.8947	High Similarity	NPC478028
0.8883	High Similarity	NPC213629
0.8863	High Similarity	NPC478029
0.886	High Similarity	NPC293917
0.8844	High Similarity	NPC320968
0.8838	High Similarity	NPC107077
0.8838	High Similarity	NPC223791
0.8808	High Similarity	NPC171317
0.88	High Similarity	NPC110602
0.88	High Similarity	NPC31385
0.88	High Similarity	NPC75726
0.8737	High Similarity	NPC323927
0.8731	High Similarity	NPC473376
0.8724	High Similarity	NPC476874
0.8677	High Similarity	NPC94752
0.8663	High Similarity	NPC54744
0.8629	High Similarity	NPC193761
0.8586	High Similarity	NPC321708
0.8585	High Similarity	NPC477714
0.8558	High Similarity	NPC64216
0.8531	High Similarity	NPC326363
0.8447	Intermediate Similarity	NPC477715
0.8438	Intermediate Similarity	NPC17059
0.838	Intermediate Similarity	NPC28945
0.8372	Intermediate Similarity	NPC325976
0.8364	Intermediate Similarity	NPC89987
0.8302	Intermediate Similarity	NPC24370
0.8302	Intermediate Similarity	NPC319232
0.8281	Intermediate Similarity	NPC228835
0.8245	Intermediate Similarity	NPC314603
0.8214	Intermediate Similarity	NPC473763
0.8214	Intermediate Similarity	NPC117244
0.8201	Intermediate Similarity	NPC469938
0.8168	Intermediate Similarity	NPC126709
0.8168	Intermediate Similarity	NPC248041
0.8168	Intermediate Similarity	NPC283219
0.8158	Intermediate Similarity	NPC267885
0.8115	Intermediate Similarity	NPC59269
0.8115	Intermediate Similarity	NPC14113
0.8115	Intermediate Similarity	NPC145885
0.8115	Intermediate Similarity	NPC84827
0.8105	Intermediate Similarity	NPC203468
0.8105	Intermediate Similarity	NPC149155
0.8105	Intermediate Similarity	NPC110500
0.8103	Intermediate Similarity	NPC235684
0.8097	Intermediate Similarity	NPC153400
0.8073	Intermediate Similarity	NPC11126
0.8073	Intermediate Similarity	NPC323752
0.8056	Intermediate Similarity	NPC56109
0.8056	Intermediate Similarity	NPC191382
0.8045	Intermediate Similarity	NPC285343
0.8032	Intermediate Similarity	NPC160105
0.8031	Intermediate Similarity	NPC91179
0.8018	Intermediate Similarity	NPC69843
0.8	Intermediate Similarity	NPC165495
0.8	Intermediate Similarity	NPC478006
0.7991	Intermediate Similarity	NPC155444
0.7982	Intermediate Similarity	NPC314882
0.798	Intermediate Similarity	NPC470497
0.7979	Intermediate Similarity	NPC213468
0.7962	Intermediate Similarity	NPC471192
0.7959	Intermediate Similarity	NPC15102
0.7952	Intermediate Similarity	NPC229348
0.7944	Intermediate Similarity	NPC473317
0.794	Intermediate Similarity	NPC243716
0.7926	Intermediate Similarity	NPC476491
0.7915	Intermediate Similarity	NPC313640
0.791	Intermediate Similarity	NPC294693
0.7909	Intermediate Similarity	NPC220852
0.7905	Intermediate Similarity	NPC6865
0.7905	Intermediate Similarity	NPC153980
0.79	Intermediate Similarity	NPC475969
0.79	Intermediate Similarity	NPC475859
0.79	Intermediate Similarity	NPC474877
0.7895	Intermediate Similarity	NPC63751
0.7895	Intermediate Similarity	NPC78020
0.7868	Intermediate Similarity	NPC99939
0.7868	Intermediate Similarity	NPC308931
0.7857	Intermediate Similarity	NPC72956
0.7854	Intermediate Similarity	NPC470730
0.7854	Intermediate Similarity	NPC477175
0.7854	Intermediate Similarity	NPC300183
0.7854	Intermediate Similarity	NPC470729
0.7854	Intermediate Similarity	NPC477176
0.7842	Intermediate Similarity	NPC49954
0.7842	Intermediate Similarity	NPC474561
0.7842	Intermediate Similarity	NPC54988
0.7839	Intermediate Similarity	NPC175474
0.7834	Intermediate Similarity	NPC125597
0.7833	Intermediate Similarity	NPC227582
0.783	Intermediate Similarity	NPC125181
0.783	Intermediate Similarity	NPC263117
0.783	Intermediate Similarity	NPC242872
0.7828	Intermediate Similarity	NPC63279
0.782	Intermediate Similarity	NPC471194
0.782	Intermediate Similarity	NPC471193
0.7818	Intermediate Similarity	NPC477177
0.7806	Intermediate Similarity	NPC233936
0.7805	Intermediate Similarity	NPC252338
0.7799	Intermediate Similarity	NPC314957
0.7795	Intermediate Similarity	NPC219336
0.7793	Intermediate Similarity	NPC470732
0.7793	Intermediate Similarity	NPC297642
0.7793	Intermediate Similarity	NPC470731
0.7783	Intermediate Similarity	NPC165743
0.7773	Intermediate Similarity	NPC477635
0.7773	Intermediate Similarity	NPC477630
0.7764	Intermediate Similarity	NPC478010
0.7764	Intermediate Similarity	NPC478009
0.7745	Intermediate Similarity	NPC262898
0.7744	Intermediate Similarity	NPC15573
0.7744	Intermediate Similarity	NPC183662
0.7744	Intermediate Similarity	NPC217372
0.7727	Intermediate Similarity	NPC33949
0.7722	Intermediate Similarity	NPC315467
0.7717	Intermediate Similarity	NPC214142
0.7716	Intermediate Similarity	NPC71037
0.7713	Intermediate Similarity	NPC469762
0.7708	Intermediate Similarity	NPC201700
0.7707	Intermediate Similarity	NPC470499
0.7707	Intermediate Similarity	NPC52557
0.7703	Intermediate Similarity	NPC63031
0.7696	Intermediate Similarity	NPC179701
0.7692	Intermediate Similarity	NPC95240
0.7692	Intermediate Similarity	NPC322135
0.7689	Intermediate Similarity	NPC82370
0.7688	Intermediate Similarity	NPC280290
0.7684	Intermediate Similarity	NPC282231
0.7682	Intermediate Similarity	NPC261251
0.7679	Intermediate Similarity	NPC314056
0.7674	Intermediate Similarity	NPC79386
0.767	Intermediate Similarity	NPC74413
0.7665	Intermediate Similarity	NPC469896
0.766	Intermediate Similarity	NPC469785
0.765	Intermediate Similarity	NPC62749
0.765	Intermediate Similarity	NPC474707
0.765	Intermediate Similarity	NPC315555
0.7647	Intermediate Similarity	NPC100547
0.7644	Intermediate Similarity	NPC476073
0.7633	Intermediate Similarity	NPC249150
0.7633	Intermediate Similarity	NPC81654
0.7633	Intermediate Similarity	NPC49196
0.7633	Intermediate Similarity	NPC313985
0.7633	Intermediate Similarity	NPC79129
0.7633	Intermediate Similarity	NPC195461
0.7632	Intermediate Similarity	NPC279918
0.7624	Intermediate Similarity	NPC95783
0.7623	Intermediate Similarity	NPC321592
0.7623	Intermediate Similarity	NPC54803
0.7621	Intermediate Similarity	NPC131887
0.7621	Intermediate Similarity	NPC50503
0.7614	Intermediate Similarity	NPC55772
0.7613	Intermediate Similarity	NPC223409
0.7606	Intermediate Similarity	NPC70922
0.7606	Intermediate Similarity	NPC80597
0.7606	Intermediate Similarity	NPC211572
0.7606	Intermediate Similarity	NPC212376
0.7606	Intermediate Similarity	NPC75540
0.7603	Intermediate Similarity	NPC321939
0.7602	Intermediate Similarity	NPC304307
0.7602	Intermediate Similarity	NPC118559
0.7602	Intermediate Similarity	NPC124920
0.7602	Intermediate Similarity	NPC34580
0.7593	Intermediate Similarity	NPC238945
0.7588	Intermediate Similarity	NPC163055
0.7583	Intermediate Similarity	NPC477065
0.7583	Intermediate Similarity	NPC478013
0.7578	Intermediate Similarity	NPC14288
0.7576	Intermediate Similarity	NPC300688
0.7574	Intermediate Similarity	NPC173028
0.7574	Intermediate Similarity	NPC65215
0.757	Intermediate Similarity	NPC207020
0.7563	Intermediate Similarity	NPC111275
0.7563	Intermediate Similarity	NPC68354
0.7563	Intermediate Similarity	NPC64436
0.756	Intermediate Similarity	NPC260900
0.7558	Intermediate Similarity	NPC473310
0.7555	Intermediate Similarity	NPC477107
0.7555	Intermediate Similarity	NPC477109
0.7555	Intermediate Similarity	NPC477108
0.7553	Intermediate Similarity	NPC469763
0.7553	Intermediate Similarity	NPC73952
0.7553	Intermediate Similarity	NPC469765
0.7553	Intermediate Similarity	NPC469760
0.7553	Intermediate Similarity	NPC469786
0.7553	Intermediate Similarity	NPC25008
0.7553	Intermediate Similarity	NPC259644
0.7552	Intermediate Similarity	NPC194640
0.7552	Intermediate Similarity	NPC311276
0.7546	Intermediate Similarity	NPC36405
0.754	Intermediate Similarity	NPC477633

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC75634 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	477
0.2-0.3	804
0.3-0.4	1918
0.4-0.5	2461
0.5-0.6	2331
0.6-0.7	853
0.7-0.8	114
0.8-0.85	23
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8929	High Similarity	NPD8493	Clinical (unspecified phase)
0.886	High Similarity	NPD7621	Clinical (unspecified phase)
0.8731	High Similarity	NPD8272	Phase 2
0.8657	High Similarity	NPD8013	Clinical (unspecified phase)
0.8657	High Similarity	NPD7470	Discontinued
0.8653	High Similarity	NPD7944	Discontinued
0.8627	High Similarity	NPD8406	Clinical (unspecified phase)
0.8515	High Similarity	NPD7998	Clinical (unspecified phase)
0.8515	High Similarity	NPD7809	Clinical (unspecified phase)
0.8439	Intermediate Similarity	NPD7971	Clinical (unspecified phase)
0.8439	Intermediate Similarity	NPD7970	Approved
0.8406	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.8325	Intermediate Similarity	NPD5728	Clinical (unspecified phase)
0.8317	Intermediate Similarity	NPD7957	Phase 1
0.8317	Intermediate Similarity	NPD7958	Clinical (unspecified phase)
0.8308	Intermediate Similarity	NPD8072	Approved
0.822	Intermediate Similarity	NPD6595	Phase 3
0.8186	Intermediate Similarity	NPD8322	Phase 2
0.8157	Intermediate Similarity	NPD7789	Approved
0.8157	Intermediate Similarity	NPD7953	Approved
0.8157	Intermediate Similarity	NPD7951	Approved
0.8157	Intermediate Similarity	NPD7790	Approved
0.8157	Intermediate Similarity	NPD7791	Approved
0.8157	Intermediate Similarity	NPD7950	Approved
0.8157	Intermediate Similarity	NPD7952	Approved
0.8135	Intermediate Similarity	NPD2094	Phase 2
0.8135	Intermediate Similarity	NPD2092	Phase 2
0.8135	Intermediate Similarity	NPD2095	Phase 2
0.8112	Intermediate Similarity	NPD8110	Clinical (unspecified phase)
0.8105	Intermediate Similarity	NPD482	Approved
0.8093	Intermediate Similarity	NPD7731	Approved
0.8093	Intermediate Similarity	NPD7730	Approved
0.8093	Intermediate Similarity	NPD2091	Phase 2
0.8093	Intermediate Similarity	NPD2096	Phase 2
0.8086	Intermediate Similarity	NPD8112	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD8073	Approved
0.8077	Intermediate Similarity	NPD7594	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD749	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD8431	Approved
0.8056	Intermediate Similarity	NPD7780	Approved
0.8056	Intermediate Similarity	NPD7781	Approved
0.8047	Intermediate Similarity	NPD7711	Discontinued
0.803	Intermediate Similarity	NPD7903	Clinical (unspecified phase)
0.8018	Intermediate Similarity	NPD7824	Approved
0.8009	Intermediate Similarity	NPD8000	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7618	Phase 3
0.8	Intermediate Similarity	NPD7271	Approved
0.8	Intermediate Similarity	NPD7619	Phase 3
0.799	Intermediate Similarity	NPD8093	Discontinued
0.7981	Intermediate Similarity	NPD7825	Clinical (unspecified phase)
0.7971	Intermediate Similarity	NPD7947	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD6610	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD750	Phase 2
0.7947	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6203	Clinical (unspecified phase)
0.7846	Intermediate Similarity	NPD8464	Clinical (unspecified phase)
0.7837	Intermediate Similarity	NPD6838	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD5426	Phase 3
0.7826	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD7603	Discontinued
0.7783	Intermediate Similarity	NPD8094	Discontinued
0.774	Intermediate Similarity	NPD8115	Approved
0.774	Intermediate Similarity	NPD8114	Approved
0.7703	Intermediate Similarity	NPD4862	Clinical (unspecified phase)
0.7696	Intermediate Similarity	NPD7818	Clinical (unspecified phase)
0.7653	Intermediate Similarity	NPD8458	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD4601	Approved
0.7633	Intermediate Similarity	NPD4600	Approved
0.7617	Intermediate Similarity	NPD8488	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD4076	Approved
0.7614	Intermediate Similarity	NPD4079	Approved
0.7612	Intermediate Similarity	NPD3961	Discontinued
0.7612	Intermediate Similarity	NPD6141	Clinical (unspecified phase)
0.7596	Intermediate Similarity	NPD7817	Phase 1
0.7573	Intermediate Similarity	NPD7948	Phase 1
0.7563	Intermediate Similarity	NPD3506	Approved
0.7563	Intermediate Similarity	NPD3505	Approved
0.7524	Intermediate Similarity	NPD6449	Clinical (unspecified phase)
0.7512	Intermediate Similarity	NPD7727	Phase 2
0.75	Intermediate Similarity	NPD8372	Clinical (unspecified phase)
0.7488	Intermediate Similarity	NPD6664	Approved
0.7488	Intermediate Similarity	NPD5901	Discontinued
0.7477	Intermediate Similarity	NPD8289	Discontinued
0.7476	Intermediate Similarity	NPD5721	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD2144	Approved
0.7464	Intermediate Similarity	NPD8248	Clinical (unspecified phase)
0.7463	Intermediate Similarity	NPD6665	Discontinued
0.7453	Intermediate Similarity	NPD7001	Phase 3
0.745	Intermediate Similarity	NPD3038	Discontinued
0.7438	Intermediate Similarity	NPD3486	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD5069	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD7823	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD4075	Phase 2
0.7416	Intermediate Similarity	NPD7000	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD6999	Discontinued
0.7416	Intermediate Similarity	NPD6661	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD6180	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6217	Discontinued
0.7383	Intermediate Similarity	NPD7666	Phase 3
0.7383	Intermediate Similarity	NPD7665	Phase 2
0.7374	Intermediate Similarity	NPD5065	Approved
0.7374	Intermediate Similarity	NPD5322	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD53	Approved
0.7368	Intermediate Similarity	NPD7778	Approved
0.7368	Intermediate Similarity	NPD7777	Approved
0.7352	Intermediate Similarity	NPD8258	Clinical (unspecified phase)
0.7352	Intermediate Similarity	NPD5818	Discontinued
0.7352	Intermediate Similarity	NPD8256	Approved
0.7352	Intermediate Similarity	NPD8257	Approved
0.7336	Intermediate Similarity	NPD8410	Clinical (unspecified phase)
0.7309	Intermediate Similarity	NPD7717	Approved
0.7309	Intermediate Similarity	NPD7716	Approved
0.7304	Intermediate Similarity	NPD4426	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD2510	Approved
0.7302	Intermediate Similarity	NPD2509	Approved
0.7299	Intermediate Similarity	NPD484	Approved
0.7291	Intermediate Similarity	NPD6178	Phase 3
0.729	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.7282	Intermediate Similarity	NPD4499	Approved
0.7264	Intermediate Similarity	NPD5017	Discontinued
0.725	Intermediate Similarity	NPD6375	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6630	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD8169	Discontinued
0.7241	Intermediate Similarity	NPD7576	Discontinued
0.724	Intermediate Similarity	NPD7878	Phase 2
0.724	Intermediate Similarity	NPD6578	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD5003	Discontinued
0.7237	Intermediate Similarity	NPD8119	Discontinued
0.7206	Intermediate Similarity	NPD7564	Discontinued
0.7196	Intermediate Similarity	NPD2121	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD7688	Phase 1
0.7192	Intermediate Similarity	NPD8408	Discontinued
0.7178	Intermediate Similarity	NPD8386	Phase 2
0.7172	Intermediate Similarity	NPD4639	Approved
0.7172	Intermediate Similarity	NPD5021	Discontinued
0.7172	Intermediate Similarity	NPD4640	Approved
0.7172	Intermediate Similarity	NPD4638	Approved
0.7163	Intermediate Similarity	NPD8098	Approved
0.715	Intermediate Similarity	NPD6965	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD7234	Approved
0.715	Intermediate Similarity	NPD7233	Approved
0.7149	Intermediate Similarity	NPD8374	Phase 3
0.7143	Intermediate Similarity	NPD5897	Approved
0.7143	Intermediate Similarity	NPD6452	Discontinued
0.7143	Intermediate Similarity	NPD5899	Approved
0.7143	Intermediate Similarity	NPD5898	Approved
0.7137	Intermediate Similarity	NPD6165	Phase 2
0.7137	Intermediate Similarity	NPD6164	Phase 2
0.7136	Intermediate Similarity	NPD4500	Approved
0.7136	Intermediate Similarity	NPD4501	Approved
0.7129	Intermediate Similarity	NPD4181	Approved
0.7129	Intermediate Similarity	NPD5505	Discontinued
0.7118	Intermediate Similarity	NPD8316	Phase 2
0.7118	Intermediate Similarity	NPD8317	Phase 2
0.7117	Intermediate Similarity	NPD8271	Discontinued
0.7116	Intermediate Similarity	NPD6176	Phase 1
0.7114	Intermediate Similarity	NPD4128	Approved
0.7101	Intermediate Similarity	NPD8021	Approved
0.7101	Intermediate Similarity	NPD8020	Approved
0.71	Intermediate Similarity	NPD8329	Phase 3
0.7092	Intermediate Similarity	NPD2511	Approved
0.7089	Intermediate Similarity	NPD8250	Phase 2
0.7079	Intermediate Similarity	NPD8022	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD3389	Approved
0.7072	Intermediate Similarity	NPD3394	Approved
0.7072	Intermediate Similarity	NPD3393	Approved
0.7067	Intermediate Similarity	NPD6615	Clinical (unspecified phase)
0.7061	Intermediate Similarity	NPD8430	Approved
0.7059	Intermediate Similarity	NPD6277	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD8026	Phase 1
0.7056	Intermediate Similarity	NPD8047	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD7070	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7865	Approved
0.7044	Intermediate Similarity	NPD8123	Approved
0.7044	Intermediate Similarity	NPD8122	Approved
0.704	Intermediate Similarity	NPD8326	Phase 3
0.704	Intermediate Similarity	NPD8327	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD8325	Phase 3
0.7037	Intermediate Similarity	NPD5487	Phase 1
0.7035	Intermediate Similarity	NPD4174	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD6995	Phase 1
0.7035	Intermediate Similarity	NPD8356	Approved
0.7035	Intermediate Similarity	NPD6824	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD8284	Discontinued
0.7031	Intermediate Similarity	NPD4374	Clinical (unspecified phase)
0.7028	Intermediate Similarity	NPD6226	Phase 3
0.7026	Intermediate Similarity	NPD276	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD3323	Discontinued
0.702	Intermediate Similarity	NPD3583	Phase 2
0.7014	Intermediate Similarity	NPD5575	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD6249	Phase 2
0.7009	Intermediate Similarity	NPD6248	Phase 2
0.7005	Intermediate Similarity	NPD5555	Phase 1
0.7004	Intermediate Similarity	NPD6173	Approved
0.7	Intermediate Similarity	NPD2844	Phase 3
0.7	Intermediate Similarity	NPD8240	Discontinued
0.699	Remote Similarity	NPD4326	Phase 2
0.6986	Remote Similarity	NPD4334	Discontinued
0.6985	Remote Similarity	NPD5744	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD5040	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

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