NPASS Compound

Structure

CID323858 OpenBabel06191716172D 91100 0 0 1 0 0 0 0 0999 V2000 5.7593 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 -2.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -1.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 1.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -2.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6553 -0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7010 0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -2.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -1.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 5.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 6.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 2.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0341 2.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 4.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -1.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0432 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -2.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 5.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5564 -0.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -2.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 6.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 6.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 3.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 3.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 5.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 5.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 -0.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.7450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3398 -0.2293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0360 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 0.0084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0497 1.6139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0711 0.7207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2866 1.4346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5943 2.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -2.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 7.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 5.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 0.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4312 2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -0.7889 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8271 6.9830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 7.6372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 3.7611 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9972 3.4654 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 5.5745 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 5.7938 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 1.2828 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 0.2524 1.6139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 0.7450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 1.0812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 0.2399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3130 -0.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -3.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 8.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 4.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 6.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 2.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 -0.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 2.1136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 1.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 2.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3324 2.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 2.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 0.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -1.4496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 74 1 0 0 0 0 2 9 1 0 0 0 0 2 23 2 0 0 0 0 3 10 2 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 2 0 0 0 0 5 8 2 0 0 0 0 5 24 1 0 0 0 0 6 11 2 0 0 0 0 6 25 1 0 0 0 0 7 30 2 0 0 0 0 8 30 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 11 33 1 0 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 26 2 0 0 0 0 13 32 1 0 0 0 0 14 27 2 0 0 0 0 14 34 1 0 0 0 0 15 27 1 0 0 0 0 15 35 2 0 0 0 0 16 28 2 0 0 0 0 16 36 1 0 0 0 0 17 28 1 0 0 0 0 17 37 2 0 0 0 0 18 29 2 0 0 0 0 18 38 1 0 0 0 0 19 29 1 0 0 0 0 19 39 2 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 43 2 0 0 0 0 22 41 1 0 0 0 0 22 61 1 0 0 0 0 24 47 1 0 0 0 0 25 32 1 0 0 0 0 29 48 1 0 0 0 0 30 75 1 0 0 0 0 31 91 1 0 0 0 0 32 49 2 0 0 0 0 33 40 2 0 0 0 0 33 61 1 0 0 0 0 34 50 2 0 0 0 0 34 62 1 0 0 0 0 35 50 1 0 0 0 0 35 63 1 0 0 0 0 36 51 2 0 0 0 0 36 64 1 0 0 0 0 37 51 1 0 0 0 0 37 65 1 0 0 0 0 38 52 2 0 0 0 0 38 66 1 0 0 0 0 39 52 1 0 0 0 0 39 67 1 0 0 0 0 40 69 1 0 0 0 0 41 53 1 0 0 0 0 41 68 1 1 0 0 0 42 54 1 6 0 0 0 42 74 1 0 0 0 0 43 49 1 0 0 0 0 43 91 1 0 0 0 0 44 26 1 1 0 0 0 44 56 1 0 0 0 0 44 71 1 0 0 0 0 45 27 1 6 0 0 0 45 55 1 0 0 0 0 45 70 1 0 0 0 0 46 28 1 6 0 0 0 46 58 1 0 0 0 0 46 72 1 0 0 0 0 47 59 1 1 0 0 0 47 73 1 0 0 0 0 48 57 1 0 0 0 0 48 76 2 0 0 0 0 49 77 1 0 0 0 0 50 78 1 0 0 0 0 51 79 1 0 0 0 0 52 80 1 0 0 0 0 53 70 2 3 0 0 0 53 81 1 0 0 0 0 54 73 2 3 0 0 0 54 82 1 0 0 0 0 55 71 2 3 0 0 0 55 83 1 0 0 0 0 56 72 2 3 0 0 0 56 84 1 0 0 0 0 57 68 1 0 0 0 0 57 85 2 0 0 0 0 58 74 1 0 0 0 0 58 86 2 0 0 0 0 59 87 2 0 0 0 0 59 88 1 0 0 0 0 60 61 1 0 0 0 0 60 69 2 0 0 0 0 60 89 1 0 0 0 0 61 90 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1357.1
Volume:	1216.631
LogP:	7.652
LogD:	2.232
LogS:	-3.36
# Rotatable Bonds:	11
TPSA:	383.38
# H-Bond Aceptor:	24
# H-Bond Donor:	13
# Rings:	12
# Heavy Atoms:	30

MedChem Properties

QED Drug-Likeness Score:	0.048
Synthetic Accessibility Score:	6.834
Fsp3:	0.164
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	3
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.425
MDCK Permeability:	6.1474006542994175e-06
Pgp-inhibitor:	0.839
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.924
20% Bioavailability (F20%):	0.98
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008
Plasma Protein Binding (PPB):	101.8639144897461%
Volume Distribution (VD):	0.288
Pgp-substrate:	0.7221522331237793%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004
CYP1A2-substrate:	0.009
CYP2C19-inhibitor:	0.231
CYP2C19-substrate:	0.028
CYP2C9-inhibitor:	0.139
CYP2C9-substrate:	0.847
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.049
CYP3A4-inhibitor:	0.192
CYP3A4-substrate:	0.159

ADMET: Excretion

Clearance (CL):	-1.165
Half-life (T1/2):	0.027

ADMET: Toxicity

hERG Blockers:	0.032
Human Hepatotoxicity (H-HT):	0.988
Drug-inuced Liver Injury (DILI):	0.989
AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.21
Maximum Recommended Daily Dose:	0.988
Skin Sensitization:	0.021
Carcinogencity:	0.003
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.013

Download Data

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

Natural Product: NPC323858

Natural Product ID:	NPC323858
*Common Name:**	Complestatin B
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	NGSUYOQYYVLKJJ-NAZRFLCCSA-N
Standard InCHI:	InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1
SMILES:	CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)(C(=O)N6)O)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL524869
PubChem CID:	16134418
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004831] Oligopeptides

*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.	n.a.	n.a.	PMID[18081255]
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[18205372]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18327911]
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[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]
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
IC50	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	1700.0	nM	PMID[506332]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	12500.0	nM	PMID[506332]

☑ 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 NPC323858 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	512
0.1-0.2	2581
0.2-0.3	11500
0.3-0.4	6976
0.4-0.5	11827
0.5-0.6	8807
0.6-0.7	480
0.7-0.8	10
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9789	High Similarity	NPC329480
0.8513	High Similarity	NPC9482
0.829	Intermediate Similarity	NPC116701
0.7636	Intermediate Similarity	NPC314743
0.7577	Intermediate Similarity	NPC319774
0.7119	Intermediate Similarity	NPC473460
0.7106	Intermediate Similarity	NPC313627
0.702	Intermediate Similarity	NPC473422
0.6905	Remote Similarity	NPC298449
0.6856	Remote Similarity	NPC3921
0.6856	Remote Similarity	NPC213529
0.6855	Remote Similarity	NPC172355
0.6824	Remote Similarity	NPC82056
0.6811	Remote Similarity	NPC471531
0.6807	Remote Similarity	NPC138083
0.68	Remote Similarity	NPC207873
0.68	Remote Similarity	NPC100573
0.6792	Remote Similarity	NPC234069
0.6773	Remote Similarity	NPC471561
0.6763	Remote Similarity	NPC174122
0.6763	Remote Similarity	NPC64140
0.6721	Remote Similarity	NPC469689
0.6721	Remote Similarity	NPC471031
0.6705	Remote Similarity	NPC274268
0.668	Remote Similarity	NPC38964
0.6679	Remote Similarity	NPC248903
0.6654	Remote Similarity	NPC471532
0.6653	Remote Similarity	NPC242728
0.6653	Remote Similarity	NPC471563
0.6653	Remote Similarity	NPC124626
0.6641	Remote Similarity	NPC26928
0.664	Remote Similarity	NPC17677
0.6639	Remote Similarity	NPC32064
0.6629	Remote Similarity	NPC316461
0.6628	Remote Similarity	NPC252156
0.6627	Remote Similarity	NPC308943
0.6627	Remote Similarity	NPC222561
0.6627	Remote Similarity	NPC471489
0.6626	Remote Similarity	NPC29531
0.6601	Remote Similarity	NPC90185
0.66	Remote Similarity	NPC311357
0.6599	Remote Similarity	NPC281629
0.6591	Remote Similarity	NPC315914
0.659	Remote Similarity	NPC148124
0.6576	Remote Similarity	NPC55470
0.6573	Remote Similarity	NPC50548
0.657	Remote Similarity	NPC276120
0.6562	Remote Similarity	NPC91234
0.6552	Remote Similarity	NPC99724
0.6537	Remote Similarity	NPC326027
0.6532	Remote Similarity	NPC144314
0.6512	Remote Similarity	NPC66191
0.6512	Remote Similarity	NPC314817
0.6512	Remote Similarity	NPC316297
0.6506	Remote Similarity	NPC154922
0.65	Remote Similarity	NPC129897
0.6493	Remote Similarity	NPC185031
0.6492	Remote Similarity	NPC149962
0.648	Remote Similarity	NPC123859
0.6477	Remote Similarity	NPC191489
0.6471	Remote Similarity	NPC164608
0.6466	Remote Similarity	NPC132385
0.6461	Remote Similarity	NPC28425
0.6459	Remote Similarity	NPC326333
0.6447	Remote Similarity	NPC113455
0.6445	Remote Similarity	NPC171882
0.6445	Remote Similarity	NPC121510
0.6445	Remote Similarity	NPC85661
0.6444	Remote Similarity	NPC100734
0.6444	Remote Similarity	NPC88923
0.6444	Remote Similarity	NPC315634
0.6436	Remote Similarity	NPC120239
0.6429	Remote Similarity	NPC472329
0.6429	Remote Similarity	NPC472330
0.6426	Remote Similarity	NPC131258
0.642	Remote Similarity	NPC119579
0.6411	Remote Similarity	NPC473639
0.6407	Remote Similarity	NPC160113
0.6407	Remote Similarity	NPC476220
0.6406	Remote Similarity	NPC46679
0.6406	Remote Similarity	NPC257728
0.6395	Remote Similarity	NPC92235
0.6393	Remote Similarity	NPC133864
0.6384	Remote Similarity	NPC17160
0.6384	Remote Similarity	NPC313720
0.6381	Remote Similarity	NPC153365
0.6381	Remote Similarity	NPC46990
0.6379	Remote Similarity	NPC192939
0.6379	Remote Similarity	NPC215747
0.6379	Remote Similarity	NPC311936
0.6375	Remote Similarity	NPC323662
0.6374	Remote Similarity	NPC49583
0.637	Remote Similarity	NPC472589
0.637	Remote Similarity	NPC316292
0.6367	Remote Similarity	NPC219350
0.6367	Remote Similarity	NPC194699
0.6367	Remote Similarity	NPC257266
0.6364	Remote Similarity	NPC329830
0.636	Remote Similarity	NPC473371
0.636	Remote Similarity	NPC240684
0.636	Remote Similarity	NPC314702
0.6357	Remote Similarity	NPC472588
0.6356	Remote Similarity	NPC283207
0.6346	Remote Similarity	NPC124658
0.6346	Remote Similarity	NPC227361
0.6344	Remote Similarity	NPC181081
0.6337	Remote Similarity	NPC73555
0.6337	Remote Similarity	NPC260118
0.6336	Remote Similarity	NPC313327
0.6326	Remote Similarity	NPC170101
0.6322	Remote Similarity	NPC290227
0.6316	Remote Similarity	NPC473667
0.6316	Remote Similarity	NPC22928
0.6314	Remote Similarity	NPC476258
0.6314	Remote Similarity	NPC304837
0.6314	Remote Similarity	NPC41501
0.6314	Remote Similarity	NPC159101
0.6312	Remote Similarity	NPC313582
0.631	Remote Similarity	NPC23080
0.631	Remote Similarity	NPC323198
0.631	Remote Similarity	NPC193906
0.6308	Remote Similarity	NPC317567
0.6304	Remote Similarity	NPC15406
0.6303	Remote Similarity	NPC473786
0.6303	Remote Similarity	NPC89549
0.6296	Remote Similarity	NPC265383
0.6291	Remote Similarity	NPC210296
0.6289	Remote Similarity	NPC38961
0.6289	Remote Similarity	NPC268077
0.6288	Remote Similarity	NPC256422
0.6286	Remote Similarity	NPC67401
0.6284	Remote Similarity	NPC25539
0.6283	Remote Similarity	NPC169716
0.6277	Remote Similarity	NPC151171
0.6275	Remote Similarity	NPC180253
0.6275	Remote Similarity	NPC219170
0.6275	Remote Similarity	NPC244191
0.6274	Remote Similarity	NPC126556
0.6269	Remote Similarity	NPC469442
0.6269	Remote Similarity	NPC277306
0.6269	Remote Similarity	NPC61731
0.6269	Remote Similarity	NPC186569
0.6268	Remote Similarity	NPC284685
0.6265	Remote Similarity	NPC158551
0.6265	Remote Similarity	NPC314946
0.6264	Remote Similarity	NPC291173
0.6259	Remote Similarity	NPC45048
0.6255	Remote Similarity	NPC478091
0.6255	Remote Similarity	NPC473589
0.6255	Remote Similarity	NPC478092
0.6255	Remote Similarity	NPC256124
0.6255	Remote Similarity	NPC30182
0.625	Remote Similarity	NPC320088
0.625	Remote Similarity	NPC207971
0.6245	Remote Similarity	NPC470482
0.6245	Remote Similarity	NPC470481
0.624	Remote Similarity	NPC294244
0.624	Remote Similarity	NPC16249
0.6236	Remote Similarity	NPC227033
0.6231	Remote Similarity	NPC19175
0.6228	Remote Similarity	NPC77878
0.6228	Remote Similarity	NPC183537
0.6227	Remote Similarity	NPC328287
0.6226	Remote Similarity	NPC156728
0.6226	Remote Similarity	NPC244606
0.6225	Remote Similarity	NPC296742
0.6225	Remote Similarity	NPC112676
0.6224	Remote Similarity	NPC279589
0.6221	Remote Similarity	NPC315253
0.622	Remote Similarity	NPC5374
0.6217	Remote Similarity	NPC106593
0.6217	Remote Similarity	NPC251071
0.6217	Remote Similarity	NPC250960
0.6217	Remote Similarity	NPC71539
0.6215	Remote Similarity	NPC478093
0.6215	Remote Similarity	NPC328763
0.6214	Remote Similarity	NPC256935
0.6212	Remote Similarity	NPC328856
0.6212	Remote Similarity	NPC321226
0.6212	Remote Similarity	NPC180210
0.6212	Remote Similarity	NPC478047
0.6212	Remote Similarity	NPC314914
0.6212	Remote Similarity	NPC478046
0.6209	Remote Similarity	NPC469722
0.6208	Remote Similarity	NPC476436
0.6208	Remote Similarity	NPC266994
0.6206	Remote Similarity	NPC234318
0.6203	Remote Similarity	NPC140311
0.62	Remote Similarity	NPC82457
0.62	Remote Similarity	NPC274661
0.62	Remote Similarity	NPC11296
0.62	Remote Similarity	NPC175890
0.62	Remote Similarity	NPC48490
0.6199	Remote Similarity	NPC24019
0.6197	Remote Similarity	NPC318068
0.6196	Remote Similarity	NPC475654
0.6196	Remote Similarity	NPC469443
0.6194	Remote Similarity	NPC227824
0.6194	Remote Similarity	NPC235194
0.6194	Remote Similarity	NPC276060

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 NPC323858 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	255
0.1-0.2	689
0.2-0.3	1247
0.3-0.4	2085
0.4-0.5	3085
0.5-0.6	1597
0.6-0.7	192
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
0.7012	Intermediate Similarity	NPD8149	Discontinued
0.6931	Remote Similarity	NPD6983	Approved
0.6877	Remote Similarity	NPD7658	Phase 2
0.6777	Remote Similarity	NPD8463	Approved
0.6743	Remote Similarity	NPD8059	Phase 3
0.6743	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD7922	Phase 1
0.6694	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6679	Remote Similarity	NPD8398	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD7542	Phase 3
0.659	Remote Similarity	NPD8311	Discontinued
0.6535	Remote Similarity	NPD7391	Discontinued
0.6509	Remote Similarity	NPD8350	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD7597	Clinical (unspecified phase)
0.6498	Remote Similarity	NPD7827	Phase 1
0.6491	Remote Similarity	NPD7412	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD7708	Approved
0.6466	Remote Similarity	NPD7238	Clinical (unspecified phase)
0.6464	Remote Similarity	NPD6997	Phase 2
0.645	Remote Similarity	NPD8279	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD7162	Approved
0.6444	Remote Similarity	NPD7803	Approved
0.6444	Remote Similarity	NPD7853	Phase 2
0.6444	Remote Similarity	NPD3752	Phase 2
0.6437	Remote Similarity	NPD7570	Approved
0.6437	Remote Similarity	NPD7569	Approved
0.6433	Remote Similarity	NPD6745	Discontinued
0.6426	Remote Similarity	NPD8153	Approved
0.6426	Remote Similarity	NPD8152	Approved
0.6421	Remote Similarity	NPD6982	Phase 2
0.6417	Remote Similarity	NPD7891	Discontinued
0.6414	Remote Similarity	NPD7810	Phase 3
0.6414	Remote Similarity	NPD6874	Approved
0.6414	Remote Similarity	NPD7811	Phase 3
0.6406	Remote Similarity	NPD7585	Approved
0.6404	Remote Similarity	NPD7654	Discontinued
0.6391	Remote Similarity	NPD3263	Phase 3
0.6388	Remote Similarity	NPD7858	Clinical (unspecified phase)
0.6375	Remote Similarity	NPD7177	Discontinued
0.6375	Remote Similarity	NPD5071	Phase 2
0.6371	Remote Similarity	NPD7301	Phase 3
0.6371	Remote Similarity	NPD3819	Phase 2
0.6367	Remote Similarity	NPD7583	Approved
0.6364	Remote Similarity	NPD7805	Phase 3
0.636	Remote Similarity	NPD7048	Phase 3
0.636	Remote Similarity	NPD7475	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD2843	Phase 2
0.6356	Remote Similarity	NPD2845	Phase 2
0.6356	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD7546	Discontinued
0.635	Remote Similarity	NPD8318	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD8461	Discontinued
0.6337	Remote Similarity	NPD8310	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD7038	Approved
0.6337	Remote Similarity	NPD7039	Approved
0.6336	Remote Similarity	NPD7872	Phase 2
0.6335	Remote Similarity	NPD8492	Approved
0.6327	Remote Similarity	NPD6851	Approved
0.6327	Remote Similarity	NPD6853	Approved
0.632	Remote Similarity	NPD4413	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD7279	Phase 2
0.6316	Remote Similarity	NPD7548	Discontinued
0.6316	Remote Similarity	NPD7278	Phase 2
0.6312	Remote Similarity	NPD7395	Discontinued
0.631	Remote Similarity	NPD6723	Discontinued
0.6308	Remote Similarity	NPD8367	Approved
0.6304	Remote Similarity	NPD7584	Approved
0.6304	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD6296	Discontinued
0.6301	Remote Similarity	NPD3154	Approved
0.6301	Remote Similarity	NPD3153	Approved
0.6298	Remote Similarity	NPD7047	Phase 3
0.6296	Remote Similarity	NPD6297	Approved
0.6291	Remote Similarity	NPD7417	Discontinued
0.629	Remote Similarity	NPD5896	Clinical (unspecified phase)
0.629	Remote Similarity	NPD5928	Phase 1
0.629	Remote Similarity	NPD8091	Phase 3
0.6288	Remote Similarity	NPD5496	Approved
0.6285	Remote Similarity	NPD7565	Approved
0.6284	Remote Similarity	NPD4356	Discontinued
0.6279	Remote Similarity	NPD7300	Phase 3
0.6279	Remote Similarity	NPD7302	Phase 3
0.6275	Remote Similarity	NPD3863	Clinical (unspecified phase)
0.6272	Remote Similarity	NPD8102	Discontinued
0.627	Remote Similarity	NPD4979	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD7955	Approved
0.6268	Remote Similarity	NPD7956	Approved
0.6265	Remote Similarity	NPD5871	Discontinued
0.6255	Remote Similarity	NPD6312	Discontinued
0.6255	Remote Similarity	NPD3912	Discontinued
0.6254	Remote Similarity	NPD8244	Phase 2
0.625	Remote Similarity	NPD6625	Approved
0.6245	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6245	Remote Similarity	NPD7994	Phase 2
0.6241	Remote Similarity	NPD6981	Phase 2
0.6236	Remote Similarity	NPD5025	Approved
0.6236	Remote Similarity	NPD8067	Phase 3
0.6235	Remote Similarity	NPD7476	Discontinued
0.6224	Remote Similarity	NPD3451	Clinical (unspecified phase)
0.6223	Remote Similarity	NPD7792	Phase 1
0.6221	Remote Similarity	NPD3243	Approved
0.6215	Remote Similarity	NPD7429	Clinical (unspecified phase)
0.6215	Remote Similarity	NPD5450	Discontinued
0.6215	Remote Similarity	NPD4466	Phase 1
0.6211	Remote Similarity	NPD6511	Phase 1
0.6211	Remote Similarity	NPD6510	Phase 1
0.6209	Remote Similarity	NPD6716	Phase 1
0.6207	Remote Similarity	NPD7801	Approved
0.6203	Remote Similarity	NPD3437	Discontinued
0.62	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD3366	Approved
0.6196	Remote Similarity	NPD6519	Phase 2
0.6194	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6192	Remote Similarity	NPD8151	Discontinued
0.619	Remote Similarity	NPD7942	Clinical (unspecified phase)
0.6185	Remote Similarity	NPD7693	Approved
0.6183	Remote Similarity	NPD7225	Discontinued
0.618	Remote Similarity	NPD7907	Approved
0.6178	Remote Similarity	NPD7043	Discontinued
0.6172	Remote Similarity	NPD7566	Clinical (unspecified phase)
0.617	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6169	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6168	Remote Similarity	NPD2951	Discontinued
0.6166	Remote Similarity	NPD8249	Clinical (unspecified phase)
0.6157	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6148	Remote Similarity	NPD5498	Phase 2
0.6145	Remote Similarity	NPD7783	Phase 2
0.6145	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.614	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6139	Remote Similarity	NPD7174	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD7559	Phase 2
0.6133	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6128	Remote Similarity	NPD7292	Approved
0.6126	Remote Similarity	NPD7256	Discontinued
0.6125	Remote Similarity	NPD3259	Approved
0.6123	Remote Similarity	NPD4846	Phase 2
0.612	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD6560	Approved
0.6119	Remote Similarity	NPD7169	Suspended
0.6117	Remote Similarity	NPD1867	Approved
0.6117	Remote Similarity	NPD3441	Approved
0.6117	Remote Similarity	NPD3442	Approved
0.6115	Remote Similarity	NPD7263	Phase 2
0.6109	Remote Similarity	NPD3452	Approved
0.6109	Remote Similarity	NPD2493	Approved
0.6109	Remote Similarity	NPD2494	Approved
0.6109	Remote Similarity	NPD6321	Discontinued
0.6109	Remote Similarity	NPD3450	Approved
0.6102	Remote Similarity	NPD4931	Phase 2
0.6102	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD4361	Phase 2
0.61	Remote Similarity	NPD4465	Phase 2
0.61	Remote Similarity	NPD5102	Clinical (unspecified phase)
0.61	Remote Similarity	NPD4467	Phase 2
0.61	Remote Similarity	NPD2821	Approved
0.6096	Remote Similarity	NPD5910	Clinical (unspecified phase)
0.6094	Remote Similarity	NPD5608	Approved
0.6094	Remote Similarity	NPD5609	Approved
0.6092	Remote Similarity	NPD4859	Phase 1
0.6091	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6085	Remote Similarity	NPD5848	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD4873	Discontinued
0.6082	Remote Similarity	NPD5433	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD3965	Phase 1
0.6079	Remote Similarity	NPD7885	Phase 2
0.6079	Remote Similarity	NPD7886	Phase 2
0.6078	Remote Similarity	NPD4604	Approved
0.6078	Remote Similarity	NPD4605	Approved
0.6078	Remote Similarity	NPD7282	Approved
0.6078	Remote Similarity	NPD6034	Phase 2
0.6077	Remote Similarity	NPD8161	Suspended
0.6077	Remote Similarity	NPD6807	Phase 3
0.6066	Remote Similarity	NPD4328	Approved
0.6058	Remote Similarity	NPD1466	Phase 3
0.6058	Remote Similarity	NPD1467	Approved
0.6057	Remote Similarity	NPD7432	Phase 2
0.6056	Remote Similarity	NPD7291	Discontinued
0.6055	Remote Similarity	NPD4974	Approved
0.6055	Remote Similarity	NPD4975	Approved
0.6052	Remote Similarity	NPD4505	Phase 1
0.6049	Remote Similarity	NPD4083	Discontinued
0.6048	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6045	Remote Similarity	NPD3258	Approved
0.6045	Remote Similarity	NPD2899	Discontinued
0.6041	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6038	Remote Similarity	NPD4040	Phase 1
0.6038	Remote Similarity	NPD4582	Approved
0.6038	Remote Similarity	NPD4583	Approved
0.6036	Remote Similarity	NPD4885	Approved
0.6035	Remote Similarity	NPD7859	Phase 2
0.6032	Remote Similarity	NPD4258	Approved
0.6032	Remote Similarity	NPD4259	Approved
0.6032	Remote Similarity	NPD5445	Approved
0.6031	Remote Similarity	NPD8027	Approved
0.6031	Remote Similarity	NPD6593	Clinical (unspecified phase)
0.603	Remote Similarity	NPD5545	Phase 2
0.6028	Remote Similarity	NPD5488	Discontinued
0.6027	Remote Similarity	NPD6773	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